From b23f50252c16bc89dc9ae405a778d1e8c19ccbd6 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gt@eider.phy.qub.ac.uk>
Date: Fri, 1 Apr 2016 18:28:51 +0100
Subject: [PATCH] Added weighting in symmetry functions so you can calculate
things like coordination number between atoms that are three coordinated
---
regtest/crystallization/rt-q6-subset/config | 2 +-
.../rt-q6-subset/deriv3.reference | 1125 +++--
.../rt-q6-subset/forces.reference | 66 +
.../crystallization/rt-q6-subset/plumed.dat | 2 +
regtest/crystallization/rt-urea/Makefile | 1 +
.../crystallization/rt-urea/colvar.reference | 4 +
regtest/crystallization/rt-urea/config | 3 +
regtest/crystallization/rt-urea/plumed.dat | 315 ++
regtest/crystallization/rt-urea/traj.xyz | 3606 +++++++++++++++++
regtest/multicolvar/rt-two-filter/Makefile | 1 +
.../multicolvar/rt-two-filter/colv.reference | 2 +
regtest/multicolvar/rt-two-filter/config | 3 +
.../rt-two-filter/forces.reference | 514 +++
regtest/multicolvar/rt-two-filter/gas-one.xyz | 514 +++
regtest/multicolvar/rt-two-filter/log | 1546 +++++++
regtest/multicolvar/rt-two-filter/plumed.dat | 7 +
src/adjmat/AdjacencyMatrixBase.cpp | 2 +-
src/adjmat/AdjacencyMatrixBase.h | 2 +-
src/adjmat/MatrixSummationBase.cpp | 3 +-
src/crystallization/CubicHarmonicBase.cpp | 21 +-
.../InterMolecularTorsions.cpp | 8 +-
src/crystallization/OrientationSphere.cpp | 8 +-
src/crystallization/Steinhardt.cpp | 41 +-
src/multicolvar/CenterOfMultiColvar.cpp | 2 +-
src/multicolvar/CoordinationNumbers.cpp | 14 +-
src/multicolvar/LocalAverage.cpp | 64 +-
src/multicolvar/MultiColvarBase.cpp | 112 +-
src/multicolvar/MultiColvarBase.h | 9 +
src/multicolvar/MultiColvarFunction.cpp | 45 -
src/multicolvar/MultiColvarFunction.h | 6 -
src/multicolvar/NumberOfLinks.cpp | 8 +-
src/tools/MultiValue.cpp | 6 +-
src/tools/MultiValue.h | 11 +-
src/vesselbase/ActionWithVessel.cpp | 2 +-
src/vesselbase/StoreDataVessel.cpp | 11 +-
src/vesselbase/StoreDataVessel.h | 4 +-
36 files changed, 7551 insertions(+), 539 deletions(-)
create mode 100644 regtest/crystallization/rt-q6-subset/forces.reference
create mode 100644 regtest/crystallization/rt-urea/Makefile
create mode 100644 regtest/crystallization/rt-urea/colvar.reference
create mode 100644 regtest/crystallization/rt-urea/config
create mode 100644 regtest/crystallization/rt-urea/plumed.dat
create mode 100644 regtest/crystallization/rt-urea/traj.xyz
create mode 100644 regtest/multicolvar/rt-two-filter/Makefile
create mode 100644 regtest/multicolvar/rt-two-filter/colv.reference
create mode 100644 regtest/multicolvar/rt-two-filter/config
create mode 100644 regtest/multicolvar/rt-two-filter/forces.reference
create mode 100644 regtest/multicolvar/rt-two-filter/gas-one.xyz
create mode 100644 regtest/multicolvar/rt-two-filter/log
create mode 100644 regtest/multicolvar/rt-two-filter/plumed.dat
diff --git a/regtest/crystallization/rt-q6-subset/config b/regtest/crystallization/rt-q6-subset/config
index e07432072..5a728e15c 100644
--- a/regtest/crystallization/rt-q6-subset/config
+++ b/regtest/crystallization/rt-q6-subset/config
@@ -1,3 +1,3 @@
type=driver
# this is to test a different name
-arg="--plumed plumed.dat --ixyz 64.xyz"
+arg="--plumed plumed.dat --ixyz 64.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num"
diff --git a/regtest/crystallization/rt-q6-subset/deriv3.reference b/regtest/crystallization/rt-q6-subset/deriv3.reference
index 9f41d77a4..ddb88fd1c 100644
--- a/regtest/crystallization/rt-q6-subset/deriv3.reference
+++ b/regtest/crystallization/rt-q6-subset/deriv3.reference
@@ -14,381 +14,780 @@
0.000000 12 0.0013
0.000000 13 0.0369
0.000000 14 0.0071
- 0.000000 15 -0.0134
- 0.000000 16 -0.0220
- 0.000000 17 0.0061
+ 0.000000 15 0.0000
+ 0.000000 16 0.0000
+ 0.000000 17 0.0000
0.000000 18 0.0000
0.000000 19 0.0000
- 0.000000 20 -0.0000
- 0.000000 21 0.0091
- 0.000000 22 0.0053
- 0.000000 23 -0.0099
- 0.000000 24 -0.0000
+ 0.000000 20 0.0000
+ 0.000000 21 0.0000
+ 0.000000 22 0.0000
+ 0.000000 23 0.0000
+ 0.000000 24 0.0000
0.000000 25 0.0000
0.000000 26 0.0000
0.000000 27 0.0000
- 0.000000 28 -0.0001
- 0.000000 29 -0.0001
- 0.000000 30 -0.0133
- 0.000000 31 0.0004
- 0.000000 32 0.0048
- 0.000000 33 0.0117
- 0.000000 34 -0.0055
- 0.000000 35 0.0012
- 0.000000 36 -0.0006
- 0.000000 37 -0.0006
- 0.000000 38 0.0005
- 0.000000 39 0.0070
- 0.000000 40 0.0014
- 0.000000 41 0.0147
- 0.000000 42 -0.0000
- 0.000000 43 0.0002
- 0.000000 44 0.0002
- 0.000000 45 0.0000
- 0.000000 46 0.0000
- 0.000000 47 0.0000
- 0.000000 48 0.0096
- 0.000000 49 -0.0058
- 0.000000 50 0.0032
- 0.000000 51 0.0000
- 0.000000 52 0.0000
- 0.000000 53 0.0000
- 0.000000 54 -0.0040
- 0.000000 55 -0.0035
- 0.000000 56 0.0148
- 0.000000 57 -0.0008
- 0.000000 58 0.0051
- 0.000000 59 0.0074
- 0.000000 60 0.0005
- 0.000000 61 -0.0009
- 0.000000 62 -0.0009
- 0.000000 63 0.0003
- 0.000000 64 -0.0005
- 0.000000 65 -0.0002
- 0.000000 66 0.0035
- 0.000000 67 0.0005
- 0.000000 68 -0.0010
- 0.000000 69 0.0037
- 0.000000 70 0.0027
- 0.000000 71 -0.0008
- 0.000000 72 0.0077
- 0.000000 73 0.0014
- 0.000000 74 -0.0000
- 0.000000 75 -0.0000
- 0.000000 76 0.0000
- 0.000000 77 0.0000
- 0.000000 78 0.0074
- 0.000000 79 -0.0047
- 0.000000 80 0.0023
- 0.000000 81 -0.0000
- 0.000000 82 -0.0000
- 0.000000 83 0.0000
- 0.000000 84 -0.0101
- 0.000000 85 0.0184
- 0.000000 86 -0.0038
- 0.000000 87 -0.0063
- 0.000000 88 -0.0019
- 0.000000 89 0.0027
- 0.000000 90 0.0025
- 0.000000 91 0.0028
- 0.000000 92 0.0029
- 0.000000 93 0.0000
- 0.000000 94 0.0000
- 0.000000 95 0.0000
+ 0.000000 28 0.0000
+ 0.000000 29 0.0000
+ 0.000000 30 -0.0134
+ 0.000000 31 -0.0220
+ 0.000000 32 0.0061
+ 0.000000 33 0.0000
+ 0.000000 34 0.0000
+ 0.000000 35 -0.0000
+ 0.000000 36 0.0091
+ 0.000000 37 0.0053
+ 0.000000 38 -0.0099
+ 0.000000 39 -0.0000
+ 0.000000 40 0.0000
+ 0.000000 41 0.0000
+ 0.000000 42 0.0000
+ 0.000000 43 -0.0001
+ 0.000000 44 -0.0001
+ 0.000000 45 -0.0133
+ 0.000000 46 0.0004
+ 0.000000 47 0.0048
+ 0.000000 48 0.0117
+ 0.000000 49 -0.0055
+ 0.000000 50 0.0012
+ 0.000000 51 -0.0006
+ 0.000000 52 -0.0006
+ 0.000000 53 0.0005
+ 0.000000 54 0.0070
+ 0.000000 55 0.0014
+ 0.000000 56 0.0147
+ 0.000000 57 -0.0000
+ 0.000000 58 0.0002
+ 0.000000 59 0.0002
+ 0.000000 60 0.0000
+ 0.000000 61 0.0000
+ 0.000000 62 0.0000
+ 0.000000 63 0.0096
+ 0.000000 64 -0.0058
+ 0.000000 65 0.0032
+ 0.000000 66 0.0000
+ 0.000000 67 0.0000
+ 0.000000 68 0.0000
+ 0.000000 69 -0.0040
+ 0.000000 70 -0.0035
+ 0.000000 71 0.0148
+ 0.000000 72 -0.0008
+ 0.000000 73 0.0051
+ 0.000000 74 0.0074
+ 0.000000 75 0.0005
+ 0.000000 76 -0.0009
+ 0.000000 77 -0.0009
+ 0.000000 78 0.0003
+ 0.000000 79 -0.0005
+ 0.000000 80 -0.0002
+ 0.000000 81 0.0035
+ 0.000000 82 0.0005
+ 0.000000 83 -0.0010
+ 0.000000 84 0.0037
+ 0.000000 85 0.0027
+ 0.000000 86 -0.0008
+ 0.000000 87 0.0077
+ 0.000000 88 0.0014
+ 0.000000 89 -0.0000
+ 0.000000 90 -0.0000
+ 0.000000 91 0.0000
+ 0.000000 92 0.0000
+ 0.000000 93 0.0074
+ 0.000000 94 -0.0047
+ 0.000000 95 0.0023
0.000000 96 -0.0000
- 0.000000 97 0.0001
- 0.000000 98 -0.0001
- 0.000000 99 0.0000
- 0.000000 100 0.0000
- 0.000000 101 -0.0000
- 0.000000 102 -0.0030
- 0.000000 103 -0.0143
- 0.000000 104 -0.0110
- 0.000000 105 0.0055
- 0.000000 106 0.0043
- 0.000000 107 0.0234
- 0.000000 108 -0.0000
+ 0.000000 97 -0.0000
+ 0.000000 98 0.0000
+ 0.000000 99 -0.0101
+ 0.000000 100 0.0184
+ 0.000000 101 -0.0038
+ 0.000000 102 -0.0063
+ 0.000000 103 -0.0019
+ 0.000000 104 0.0027
+ 0.000000 105 0.0025
+ 0.000000 106 0.0028
+ 0.000000 107 0.0029
+ 0.000000 108 0.0000
0.000000 109 0.0000
0.000000 110 0.0000
- 0.000000 111 -0.0040
- 0.000000 112 0.0007
- 0.000000 113 -0.0057
- 0.000000 114 0.0024
- 0.000000 115 -0.0056
- 0.000000 116 -0.0244
- 0.000000 117 0.0020
- 0.000000 118 -0.0059
- 0.000000 119 0.0076
- 0.000000 120 -0.0070
- 0.000000 121 0.0009
- 0.000000 122 0.0080
+ 0.000000 111 -0.0000
+ 0.000000 112 0.0001
+ 0.000000 113 -0.0001
+ 0.000000 114 0.0000
+ 0.000000 115 0.0000
+ 0.000000 116 -0.0000
+ 0.000000 117 -0.0030
+ 0.000000 118 -0.0143
+ 0.000000 119 -0.0110
+ 0.000000 120 0.0055
+ 0.000000 121 0.0043
+ 0.000000 122 0.0234
0.000000 123 -0.0000
0.000000 124 0.0000
0.000000 125 0.0000
- 0.000000 126 0.0000
- 0.000000 127 -0.0002
- 0.000000 128 -0.0001
- 0.000000 129 -0.0003
- 0.000000 130 -0.0181
- 0.000000 131 0.0127
- 0.000000 132 0.0003
- 0.000000 133 -0.0033
- 0.000000 134 0.0012
- 0.000000 135 -0.0001
- 0.000000 136 -0.0000
- 0.000000 137 0.0000
- 0.000000 138 0.0085
- 0.000000 139 -0.0073
- 0.000000 140 0.0006
- 0.000000 141 -0.0000
- 0.000000 142 0.0000
- 0.000000 143 0.0000
- 0.000000 144 -0.0000
- 0.000000 145 -0.0001
- 0.000000 146 -0.0004
- 0.000000 147 -0.0097
- 0.000000 148 0.0027
- 0.000000 149 -0.0004
- 0.000000 150 0.0014
- 0.000000 151 -0.0010
- 0.000000 152 0.0075
- 0.000000 153 0.0057
- 0.000000 154 -0.0039
- 0.000000 155 0.0127
- 0.000000 156 0.0075
- 0.000000 157 -0.0013
- 0.000000 158 0.0002
+ 0.000000 126 -0.0040
+ 0.000000 127 0.0007
+ 0.000000 128 -0.0057
+ 0.000000 129 0.0024
+ 0.000000 130 -0.0056
+ 0.000000 131 -0.0244
+ 0.000000 132 0.0020
+ 0.000000 133 -0.0059
+ 0.000000 134 0.0076
+ 0.000000 135 -0.0070
+ 0.000000 136 0.0009
+ 0.000000 137 0.0080
+ 0.000000 138 -0.0000
+ 0.000000 139 0.0000
+ 0.000000 140 0.0000
+ 0.000000 141 0.0000
+ 0.000000 142 -0.0002
+ 0.000000 143 -0.0001
+ 0.000000 144 -0.0003
+ 0.000000 145 -0.0181
+ 0.000000 146 0.0127
+ 0.000000 147 0.0003
+ 0.000000 148 -0.0033
+ 0.000000 149 0.0012
+ 0.000000 150 -0.0001
+ 0.000000 151 -0.0000
+ 0.000000 152 0.0000
+ 0.000000 153 0.0085
+ 0.000000 154 -0.0073
+ 0.000000 155 0.0006
+ 0.000000 156 -0.0000
+ 0.000000 157 0.0000
+ 0.000000 158 0.0000
0.000000 159 -0.0000
- 0.000000 160 -0.0000
- 0.000000 161 -0.0000
- 0.000000 162 0.0019
- 0.000000 163 0.0004
- 0.000000 164 0.0028
- 0.000000 165 -0.0020
- 0.000000 166 -0.0043
- 0.000000 167 0.0106
- 0.000000 168 -0.0000
- 0.000000 169 -0.0001
- 0.000000 170 0.0000
- 0.000000 171 0.0051
- 0.000000 172 0.0206
- 0.000000 173 -0.0031
- 0.000000 174 0.0000
- 0.000000 175 0.0000
- 0.000000 176 0.0000
+ 0.000000 160 -0.0001
+ 0.000000 161 -0.0004
+ 0.000000 162 -0.0097
+ 0.000000 163 0.0027
+ 0.000000 164 -0.0004
+ 0.000000 165 0.0014
+ 0.000000 166 -0.0010
+ 0.000000 167 0.0075
+ 0.000000 168 0.0057
+ 0.000000 169 -0.0039
+ 0.000000 170 0.0127
+ 0.000000 171 0.0075
+ 0.000000 172 -0.0013
+ 0.000000 173 0.0002
+ 0.000000 174 -0.0000
+ 0.000000 175 -0.0000
+ 0.000000 176 -0.0000
0.000000 177 0.0019
- 0.000000 178 0.0029
- 0.000000 179 -0.0073
- 0.000000 180 0.0023
- 0.000000 181 0.0096
- 0.000000 182 -0.0043
- 0.000000 183 0.0013
- 0.000000 184 0.0055
- 0.000000 185 0.0042
- 0.000000 186 0.0019
- 0.000000 187 -0.0002
- 0.000000 188 -0.0001
- 0.000000 189 -0.0000
+ 0.000000 178 0.0004
+ 0.000000 179 0.0028
+ 0.000000 180 -0.0020
+ 0.000000 181 -0.0043
+ 0.000000 182 0.0106
+ 0.000000 183 -0.0000
+ 0.000000 184 -0.0001
+ 0.000000 185 0.0000
+ 0.000000 186 0.0051
+ 0.000000 187 0.0206
+ 0.000000 188 -0.0031
+ 0.000000 189 0.0000
0.000000 190 0.0000
- 0.000000 191 -0.0000
- 0.000000 192 -0.0010
- 0.000000 193 -0.0030
- 0.000000 194 0.0009
- 0.000000 195 0.0055
- 0.000000 196 -0.0030
- 0.000000 197 0.0004
- 0.000000 198 0.0072
- 0.000000 199 0.0162
- 0.000000 200 -0.0088
- 0.000000 201 -0.0026
- 0.000000 202 0.0011
- 0.000000 203 0.0006
- 0.000000 204 -0.0013
- 0.000000 205 -0.0064
- 0.000000 206 0.0016
- 0.000000 207 -0.0008
- 0.000000 208 0.0022
- 0.000000 209 0.0111
- 0.000000 210 -0.0181
- 0.000000 211 0.0101
- 0.000000 212 0.0045
- 0.000000 213 0.0040
- 0.000000 214 0.0003
- 0.000000 215 0.0068
- 0.000000 216 -0.0073
- 0.000000 217 0.0148
- 0.000000 218 0.0001
- 0.000000 219 0.0044
- 0.000000 220 -0.0031
- 0.000000 221 -0.0002
- 0.000000 222 -0.0047
- 0.000000 223 0.0037
- 0.000000 224 0.0004
- 0.000000 225 0.0004
- 0.000000 226 -0.0061
- 0.000000 227 -0.0046
- 0.000000 228 -0.0017
- 0.000000 229 -0.0054
- 0.000000 230 -0.0007
- 0.000000 231 0.0028
- 0.000000 232 -0.0165
- 0.000000 233 0.0022
- 0.000000 234 0.0045
- 0.000000 235 0.0110
- 0.000000 236 -0.0118
- 0.000000 237 -0.0092
- 0.000000 238 0.0120
- 0.000000 239 -0.0014
- 0.000000 240 -0.0001
- 0.000000 241 0.0066
- 0.000000 242 -0.0015
- 0.000000 243 0.0014
- 0.000000 244 0.0053
- 0.000000 245 -0.0111
- 0.000000 246 0.0025
- 0.000000 247 0.0062
- 0.000000 248 -0.0140
- 0.000000 249 0.0005
- 0.000000 250 0.0129
- 0.000000 251 0.0154
- 0.000000 252 0.0036
- 0.000000 253 0.0021
- 0.000000 254 0.0002
- 0.000000 255 0.0082
- 0.000000 256 -0.0063
- 0.000000 257 0.0047
- 0.000000 258 0.0050
- 0.000000 259 -0.0013
+ 0.000000 191 0.0000
+ 0.000000 192 0.0019
+ 0.000000 193 0.0029
+ 0.000000 194 -0.0073
+ 0.000000 195 0.0023
+ 0.000000 196 0.0096
+ 0.000000 197 -0.0043
+ 0.000000 198 0.0013
+ 0.000000 199 0.0055
+ 0.000000 200 0.0042
+ 0.000000 201 0.0019
+ 0.000000 202 -0.0002
+ 0.000000 203 -0.0001
+ 0.000000 204 -0.0000
+ 0.000000 205 0.0000
+ 0.000000 206 -0.0000
+ 0.000000 207 0.0000
+ 0.000000 208 0.0000
+ 0.000000 209 0.0000
+ 0.000000 210 0.0000
+ 0.000000 211 0.0000
+ 0.000000 212 0.0000
+ 0.000000 213 0.0000
+ 0.000000 214 0.0000
+ 0.000000 215 0.0000
+ 0.000000 216 0.0000
+ 0.000000 217 0.0000
+ 0.000000 218 0.0000
+ 0.000000 219 0.0000
+ 0.000000 220 0.0000
+ 0.000000 221 0.0000
+ 0.000000 222 0.0000
+ 0.000000 223 0.0000
+ 0.000000 224 0.0000
+ 0.000000 225 0.0000
+ 0.000000 226 0.0000
+ 0.000000 227 0.0000
+ 0.000000 228 0.0000
+ 0.000000 229 0.0000
+ 0.000000 230 0.0000
+ 0.000000 231 0.0000
+ 0.000000 232 0.0000
+ 0.000000 233 0.0000
+ 0.000000 234 0.0000
+ 0.000000 235 0.0000
+ 0.000000 236 0.0000
+ 0.000000 237 0.0000
+ 0.000000 238 0.0000
+ 0.000000 239 0.0000
+ 0.000000 240 0.0000
+ 0.000000 241 0.0000
+ 0.000000 242 0.0000
+ 0.000000 243 0.0000
+ 0.000000 244 0.0000
+ 0.000000 245 0.0000
+ 0.000000 246 0.0000
+ 0.000000 247 0.0000
+ 0.000000 248 0.0000
+ 0.000000 249 0.0000
+ 0.000000 250 0.0000
+ 0.000000 251 0.0000
+ 0.000000 252 0.0000
+ 0.000000 253 0.0000
+ 0.000000 254 0.0000
+ 0.000000 255 0.0000
+ 0.000000 256 0.0000
+ 0.000000 257 0.0000
+ 0.000000 258 0.0000
+ 0.000000 259 0.0000
0.000000 260 0.0000
- 0.000000 261 0.0041
- 0.000000 262 -0.0015
- 0.000000 263 -0.0096
- 0.000000 264 0.0008
- 0.000000 265 -0.0031
- 0.000000 266 0.0136
- 0.000000 267 0.0126
- 0.000000 268 -0.0114
- 0.000000 269 -0.0027
- 0.000000 270 -0.0078
- 0.000000 271 -0.0014
- 0.000000 272 -0.0058
- 0.000000 273 0.0023
- 0.000000 274 0.0031
- 0.000000 275 -0.0122
- 0.000000 276 0.0014
- 0.000000 277 0.0078
- 0.000000 278 -0.0006
- 0.000000 279 -0.0120
- 0.000000 280 0.0045
- 0.000000 281 -0.0009
- 0.000000 282 0.0072
- 0.000000 283 -0.0161
- 0.000000 284 0.0091
- 0.000000 285 -0.0026
- 0.000000 286 0.0083
- 0.000000 287 0.0038
- 0.000000 288 0.0058
- 0.000000 289 -0.0150
- 0.000000 290 0.0082
- 0.000000 291 0.0027
- 0.000000 292 -0.0270
- 0.000000 293 -0.0128
- 0.000000 294 0.0328
- 0.000000 295 0.0018
- 0.000000 296 0.0224
- 0.000000 297 -0.0113
- 0.000000 298 0.0187
- 0.000000 299 0.0094
- 0.000000 300 -0.0022
- 0.000000 301 -0.0055
- 0.000000 302 0.0051
- 0.000000 303 0.0022
- 0.000000 304 0.0030
- 0.000000 305 -0.0068
- 0.000000 306 -0.0373
- 0.000000 307 -0.0000
- 0.000000 308 -0.0007
- 0.000000 309 0.0005
- 0.000000 310 0.0049
- 0.000000 311 0.0010
- 0.000000 312 0.0113
- 0.000000 313 0.0062
- 0.000000 314 0.0008
- 0.000000 315 -0.0067
- 0.000000 316 0.0095
- 0.000000 317 -0.0013
- 0.000000 318 0.0022
- 0.000000 319 -0.0022
- 0.000000 320 -0.0020
- 0.000000 321 -0.0076
- 0.000000 322 0.0006
- 0.000000 323 -0.0076
- 0.000000 324 -0.0070
- 0.000000 325 -0.0172
- 0.000000 326 0.0044
- 0.000000 327 -0.0054
- 0.000000 328 0.0034
- 0.000000 329 -0.0021
- 0.000000 330 0.0052
- 0.000000 331 -0.0089
- 0.000000 332 0.0005
- 0.000000 333 0.0283
- 0.000000 334 -0.0119
- 0.000000 335 0.0111
- 0.000000 336 -0.0111
- 0.000000 337 0.0016
- 0.000000 338 -0.0025
- 0.000000 339 0.0132
- 0.000000 340 0.0002
- 0.000000 341 -0.0232
- 0.000000 342 -0.0116
- 0.000000 343 -0.0054
- 0.000000 344 0.0361
- 0.000000 345 0.0003
- 0.000000 346 0.0013
- 0.000000 347 -0.0025
- 0.000000 348 -0.0028
- 0.000000 349 0.0106
- 0.000000 350 0.0031
- 0.000000 351 0.0025
- 0.000000 352 0.0026
- 0.000000 353 0.0021
- 0.000000 354 0.0007
- 0.000000 355 0.0045
- 0.000000 356 0.0108
- 0.000000 357 -0.0088
- 0.000000 358 -0.0047
- 0.000000 359 -0.0137
- 0.000000 360 -0.0231
- 0.000000 361 -0.0070
- 0.000000 362 0.0063
- 0.000000 363 -0.0088
- 0.000000 364 0.0039
- 0.000000 365 -0.0083
- 0.000000 366 0.0010
- 0.000000 367 0.0005
- 0.000000 368 -0.0038
- 0.000000 369 -0.0017
- 0.000000 370 -0.0011
- 0.000000 371 -0.0071
- 0.000000 372 -0.0053
- 0.000000 373 0.0011
- 0.000000 374 -0.0123
- 0.000000 375 0.0020
- 0.000000 376 -0.0009
- 0.000000 377 0.0006
- 0.000000 378 0.0075
- 0.000000 379 0.0046
- 0.000000 380 0.0039
- 0.000000 381 0.0108
- 0.000000 382 -0.0059
- 0.000000 383 0.0081
- 0.000000 384 -0.0231
- 0.000000 385 -0.1953
- 0.000000 386 0.0762
- 0.000000 387 -0.1953
- 0.000000 388 0.0424
- 0.000000 389 -0.1586
- 0.000000 390 0.0762
- 0.000000 391 -0.1586
- 0.000000 392 -0.0484
+ 0.000000 261 0.0000
+ 0.000000 262 0.0000
+ 0.000000 263 0.0000
+ 0.000000 264 0.0000
+ 0.000000 265 0.0000
+ 0.000000 266 0.0000
+ 0.000000 267 0.0000
+ 0.000000 268 0.0000
+ 0.000000 269 0.0000
+ 0.000000 270 0.0000
+ 0.000000 271 0.0000
+ 0.000000 272 0.0000
+ 0.000000 273 0.0000
+ 0.000000 274 0.0000
+ 0.000000 275 0.0000
+ 0.000000 276 0.0000
+ 0.000000 277 0.0000
+ 0.000000 278 0.0000
+ 0.000000 279 0.0000
+ 0.000000 280 0.0000
+ 0.000000 281 0.0000
+ 0.000000 282 0.0000
+ 0.000000 283 0.0000
+ 0.000000 284 0.0000
+ 0.000000 285 0.0000
+ 0.000000 286 0.0000
+ 0.000000 287 0.0000
+ 0.000000 288 0.0000
+ 0.000000 289 0.0000
+ 0.000000 290 0.0000
+ 0.000000 291 0.0000
+ 0.000000 292 0.0000
+ 0.000000 293 0.0000
+ 0.000000 294 0.0000
+ 0.000000 295 0.0000
+ 0.000000 296 0.0000
+ 0.000000 297 0.0000
+ 0.000000 298 0.0000
+ 0.000000 299 0.0000
+ 0.000000 300 0.0000
+ 0.000000 301 0.0000
+ 0.000000 302 0.0000
+ 0.000000 303 0.0000
+ 0.000000 304 0.0000
+ 0.000000 305 0.0000
+ 0.000000 306 0.0000
+ 0.000000 307 0.0000
+ 0.000000 308 0.0000
+ 0.000000 309 0.0000
+ 0.000000 310 0.0000
+ 0.000000 311 0.0000
+ 0.000000 312 0.0000
+ 0.000000 313 0.0000
+ 0.000000 314 0.0000
+ 0.000000 315 0.0000
+ 0.000000 316 0.0000
+ 0.000000 317 0.0000
+ 0.000000 318 0.0000
+ 0.000000 319 0.0000
+ 0.000000 320 0.0000
+ 0.000000 321 0.0000
+ 0.000000 322 0.0000
+ 0.000000 323 0.0000
+ 0.000000 324 0.0000
+ 0.000000 325 0.0000
+ 0.000000 326 0.0000
+ 0.000000 327 0.0000
+ 0.000000 328 0.0000
+ 0.000000 329 0.0000
+ 0.000000 330 0.0000
+ 0.000000 331 0.0000
+ 0.000000 332 0.0000
+ 0.000000 333 0.0000
+ 0.000000 334 0.0000
+ 0.000000 335 0.0000
+ 0.000000 336 0.0000
+ 0.000000 337 0.0000
+ 0.000000 338 0.0000
+ 0.000000 339 0.0000
+ 0.000000 340 0.0000
+ 0.000000 341 0.0000
+ 0.000000 342 0.0000
+ 0.000000 343 0.0000
+ 0.000000 344 0.0000
+ 0.000000 345 0.0000
+ 0.000000 346 0.0000
+ 0.000000 347 0.0000
+ 0.000000 348 0.0000
+ 0.000000 349 0.0000
+ 0.000000 350 0.0000
+ 0.000000 351 0.0000
+ 0.000000 352 0.0000
+ 0.000000 353 0.0000
+ 0.000000 354 0.0000
+ 0.000000 355 0.0000
+ 0.000000 356 0.0000
+ 0.000000 357 0.0000
+ 0.000000 358 0.0000
+ 0.000000 359 0.0000
+ 0.000000 360 0.0000
+ 0.000000 361 0.0000
+ 0.000000 362 0.0000
+ 0.000000 363 0.0000
+ 0.000000 364 0.0000
+ 0.000000 365 0.0000
+ 0.000000 366 0.0000
+ 0.000000 367 0.0000
+ 0.000000 368 0.0000
+ 0.000000 369 0.0000
+ 0.000000 370 0.0000
+ 0.000000 371 0.0000
+ 0.000000 372 0.0000
+ 0.000000 373 0.0000
+ 0.000000 374 0.0000
+ 0.000000 375 0.0000
+ 0.000000 376 0.0000
+ 0.000000 377 0.0000
+ 0.000000 378 0.0000
+ 0.000000 379 0.0000
+ 0.000000 380 0.0000
+ 0.000000 381 0.0000
+ 0.000000 382 0.0000
+ 0.000000 383 0.0000
+ 0.000000 384 0.0000
+ 0.000000 385 0.0000
+ 0.000000 386 0.0000
+ 0.000000 387 0.0000
+ 0.000000 388 0.0000
+ 0.000000 389 0.0000
+ 0.000000 390 0.0000
+ 0.000000 391 0.0000
+ 0.000000 392 0.0000
+ 0.000000 393 0.0000
+ 0.000000 394 0.0000
+ 0.000000 395 0.0000
+ 0.000000 396 0.0000
+ 0.000000 397 0.0000
+ 0.000000 398 0.0000
+ 0.000000 399 0.0000
+ 0.000000 400 0.0000
+ 0.000000 401 0.0000
+ 0.000000 402 0.0000
+ 0.000000 403 0.0000
+ 0.000000 404 0.0000
+ 0.000000 405 0.0000
+ 0.000000 406 0.0000
+ 0.000000 407 0.0000
+ 0.000000 408 0.0000
+ 0.000000 409 0.0000
+ 0.000000 410 0.0000
+ 0.000000 411 0.0000
+ 0.000000 412 0.0000
+ 0.000000 413 0.0000
+ 0.000000 414 -0.0010
+ 0.000000 415 -0.0030
+ 0.000000 416 0.0009
+ 0.000000 417 0.0055
+ 0.000000 418 -0.0030
+ 0.000000 419 0.0004
+ 0.000000 420 0.0072
+ 0.000000 421 0.0162
+ 0.000000 422 -0.0088
+ 0.000000 423 -0.0026
+ 0.000000 424 0.0011
+ 0.000000 425 0.0006
+ 0.000000 426 -0.0013
+ 0.000000 427 -0.0064
+ 0.000000 428 0.0016
+ 0.000000 429 -0.0008
+ 0.000000 430 0.0022
+ 0.000000 431 0.0111
+ 0.000000 432 -0.0181
+ 0.000000 433 0.0101
+ 0.000000 434 0.0045
+ 0.000000 435 0.0040
+ 0.000000 436 0.0003
+ 0.000000 437 0.0068
+ 0.000000 438 -0.0073
+ 0.000000 439 0.0148
+ 0.000000 440 0.0001
+ 0.000000 441 0.0044
+ 0.000000 442 -0.0031
+ 0.000000 443 -0.0002
+ 0.000000 444 -0.0047
+ 0.000000 445 0.0037
+ 0.000000 446 0.0004
+ 0.000000 447 0.0004
+ 0.000000 448 -0.0061
+ 0.000000 449 -0.0046
+ 0.000000 450 -0.0017
+ 0.000000 451 -0.0054
+ 0.000000 452 -0.0007
+ 0.000000 453 0.0028
+ 0.000000 454 -0.0165
+ 0.000000 455 0.0022
+ 0.000000 456 0.0045
+ 0.000000 457 0.0110
+ 0.000000 458 -0.0118
+ 0.000000 459 -0.0092
+ 0.000000 460 0.0120
+ 0.000000 461 -0.0014
+ 0.000000 462 -0.0001
+ 0.000000 463 0.0066
+ 0.000000 464 -0.0015
+ 0.000000 465 0.0014
+ 0.000000 466 0.0053
+ 0.000000 467 -0.0111
+ 0.000000 468 0.0025
+ 0.000000 469 0.0062
+ 0.000000 470 -0.0140
+ 0.000000 471 0.0005
+ 0.000000 472 0.0129
+ 0.000000 473 0.0154
+ 0.000000 474 0.0036
+ 0.000000 475 0.0021
+ 0.000000 476 0.0002
+ 0.000000 477 0.0082
+ 0.000000 478 -0.0063
+ 0.000000 479 0.0047
+ 0.000000 480 0.0050
+ 0.000000 481 -0.0013
+ 0.000000 482 0.0000
+ 0.000000 483 0.0041
+ 0.000000 484 -0.0015
+ 0.000000 485 -0.0096
+ 0.000000 486 0.0008
+ 0.000000 487 -0.0031
+ 0.000000 488 0.0136
+ 0.000000 489 0.0126
+ 0.000000 490 -0.0114
+ 0.000000 491 -0.0027
+ 0.000000 492 -0.0078
+ 0.000000 493 -0.0014
+ 0.000000 494 -0.0058
+ 0.000000 495 0.0023
+ 0.000000 496 0.0031
+ 0.000000 497 -0.0122
+ 0.000000 498 0.0014
+ 0.000000 499 0.0078
+ 0.000000 500 -0.0006
+ 0.000000 501 -0.0120
+ 0.000000 502 0.0045
+ 0.000000 503 -0.0009
+ 0.000000 504 0.0072
+ 0.000000 505 -0.0161
+ 0.000000 506 0.0091
+ 0.000000 507 -0.0026
+ 0.000000 508 0.0083
+ 0.000000 509 0.0038
+ 0.000000 510 0.0058
+ 0.000000 511 -0.0150
+ 0.000000 512 0.0082
+ 0.000000 513 0.0027
+ 0.000000 514 -0.0270
+ 0.000000 515 -0.0128
+ 0.000000 516 0.0328
+ 0.000000 517 0.0018
+ 0.000000 518 0.0224
+ 0.000000 519 -0.0113
+ 0.000000 520 0.0187
+ 0.000000 521 0.0094
+ 0.000000 522 -0.0022
+ 0.000000 523 -0.0055
+ 0.000000 524 0.0051
+ 0.000000 525 0.0022
+ 0.000000 526 0.0030
+ 0.000000 527 -0.0068
+ 0.000000 528 -0.0373
+ 0.000000 529 -0.0000
+ 0.000000 530 -0.0007
+ 0.000000 531 0.0005
+ 0.000000 532 0.0049
+ 0.000000 533 0.0010
+ 0.000000 534 0.0113
+ 0.000000 535 0.0062
+ 0.000000 536 0.0008
+ 0.000000 537 -0.0067
+ 0.000000 538 0.0095
+ 0.000000 539 -0.0013
+ 0.000000 540 0.0022
+ 0.000000 541 -0.0022
+ 0.000000 542 -0.0020
+ 0.000000 543 -0.0076
+ 0.000000 544 0.0006
+ 0.000000 545 -0.0076
+ 0.000000 546 -0.0070
+ 0.000000 547 -0.0172
+ 0.000000 548 0.0044
+ 0.000000 549 -0.0054
+ 0.000000 550 0.0034
+ 0.000000 551 -0.0021
+ 0.000000 552 0.0052
+ 0.000000 553 -0.0089
+ 0.000000 554 0.0005
+ 0.000000 555 0.0283
+ 0.000000 556 -0.0119
+ 0.000000 557 0.0111
+ 0.000000 558 -0.0111
+ 0.000000 559 0.0016
+ 0.000000 560 -0.0025
+ 0.000000 561 0.0132
+ 0.000000 562 0.0002
+ 0.000000 563 -0.0232
+ 0.000000 564 -0.0116
+ 0.000000 565 -0.0054
+ 0.000000 566 0.0361
+ 0.000000 567 0.0003
+ 0.000000 568 0.0013
+ 0.000000 569 -0.0025
+ 0.000000 570 -0.0028
+ 0.000000 571 0.0106
+ 0.000000 572 0.0031
+ 0.000000 573 0.0025
+ 0.000000 574 0.0026
+ 0.000000 575 0.0021
+ 0.000000 576 0.0007
+ 0.000000 577 0.0045
+ 0.000000 578 0.0108
+ 0.000000 579 -0.0088
+ 0.000000 580 -0.0047
+ 0.000000 581 -0.0137
+ 0.000000 582 -0.0231
+ 0.000000 583 -0.0070
+ 0.000000 584 0.0063
+ 0.000000 585 -0.0088
+ 0.000000 586 0.0039
+ 0.000000 587 -0.0083
+ 0.000000 588 0.0010
+ 0.000000 589 0.0005
+ 0.000000 590 -0.0038
+ 0.000000 591 -0.0017
+ 0.000000 592 -0.0011
+ 0.000000 593 -0.0071
+ 0.000000 594 -0.0053
+ 0.000000 595 0.0011
+ 0.000000 596 -0.0123
+ 0.000000 597 0.0020
+ 0.000000 598 -0.0009
+ 0.000000 599 0.0006
+ 0.000000 600 0.0075
+ 0.000000 601 0.0046
+ 0.000000 602 0.0039
+ 0.000000 603 0.0108
+ 0.000000 604 -0.0059
+ 0.000000 605 0.0081
+ 0.000000 606 0.0000
+ 0.000000 607 0.0000
+ 0.000000 608 0.0000
+ 0.000000 609 0.0000
+ 0.000000 610 0.0000
+ 0.000000 611 0.0000
+ 0.000000 612 0.0000
+ 0.000000 613 0.0000
+ 0.000000 614 0.0000
+ 0.000000 615 0.0000
+ 0.000000 616 0.0000
+ 0.000000 617 0.0000
+ 0.000000 618 0.0000
+ 0.000000 619 0.0000
+ 0.000000 620 0.0000
+ 0.000000 621 0.0000
+ 0.000000 622 0.0000
+ 0.000000 623 0.0000
+ 0.000000 624 0.0000
+ 0.000000 625 0.0000
+ 0.000000 626 0.0000
+ 0.000000 627 0.0000
+ 0.000000 628 0.0000
+ 0.000000 629 0.0000
+ 0.000000 630 0.0000
+ 0.000000 631 0.0000
+ 0.000000 632 0.0000
+ 0.000000 633 0.0000
+ 0.000000 634 0.0000
+ 0.000000 635 0.0000
+ 0.000000 636 0.0000
+ 0.000000 637 0.0000
+ 0.000000 638 0.0000
+ 0.000000 639 0.0000
+ 0.000000 640 0.0000
+ 0.000000 641 0.0000
+ 0.000000 642 0.0000
+ 0.000000 643 0.0000
+ 0.000000 644 0.0000
+ 0.000000 645 0.0000
+ 0.000000 646 0.0000
+ 0.000000 647 0.0000
+ 0.000000 648 0.0000
+ 0.000000 649 0.0000
+ 0.000000 650 0.0000
+ 0.000000 651 0.0000
+ 0.000000 652 0.0000
+ 0.000000 653 0.0000
+ 0.000000 654 0.0000
+ 0.000000 655 0.0000
+ 0.000000 656 0.0000
+ 0.000000 657 0.0000
+ 0.000000 658 0.0000
+ 0.000000 659 0.0000
+ 0.000000 660 0.0000
+ 0.000000 661 0.0000
+ 0.000000 662 0.0000
+ 0.000000 663 0.0000
+ 0.000000 664 0.0000
+ 0.000000 665 0.0000
+ 0.000000 666 0.0000
+ 0.000000 667 0.0000
+ 0.000000 668 0.0000
+ 0.000000 669 0.0000
+ 0.000000 670 0.0000
+ 0.000000 671 0.0000
+ 0.000000 672 0.0000
+ 0.000000 673 0.0000
+ 0.000000 674 0.0000
+ 0.000000 675 0.0000
+ 0.000000 676 0.0000
+ 0.000000 677 0.0000
+ 0.000000 678 0.0000
+ 0.000000 679 0.0000
+ 0.000000 680 0.0000
+ 0.000000 681 0.0000
+ 0.000000 682 0.0000
+ 0.000000 683 0.0000
+ 0.000000 684 0.0000
+ 0.000000 685 0.0000
+ 0.000000 686 0.0000
+ 0.000000 687 0.0000
+ 0.000000 688 0.0000
+ 0.000000 689 0.0000
+ 0.000000 690 0.0000
+ 0.000000 691 0.0000
+ 0.000000 692 0.0000
+ 0.000000 693 0.0000
+ 0.000000 694 0.0000
+ 0.000000 695 0.0000
+ 0.000000 696 0.0000
+ 0.000000 697 0.0000
+ 0.000000 698 0.0000
+ 0.000000 699 0.0000
+ 0.000000 700 0.0000
+ 0.000000 701 0.0000
+ 0.000000 702 0.0000
+ 0.000000 703 0.0000
+ 0.000000 704 0.0000
+ 0.000000 705 0.0000
+ 0.000000 706 0.0000
+ 0.000000 707 0.0000
+ 0.000000 708 0.0000
+ 0.000000 709 0.0000
+ 0.000000 710 0.0000
+ 0.000000 711 0.0000
+ 0.000000 712 0.0000
+ 0.000000 713 0.0000
+ 0.000000 714 0.0000
+ 0.000000 715 0.0000
+ 0.000000 716 0.0000
+ 0.000000 717 0.0000
+ 0.000000 718 0.0000
+ 0.000000 719 0.0000
+ 0.000000 720 0.0000
+ 0.000000 721 0.0000
+ 0.000000 722 0.0000
+ 0.000000 723 0.0000
+ 0.000000 724 0.0000
+ 0.000000 725 0.0000
+ 0.000000 726 0.0000
+ 0.000000 727 0.0000
+ 0.000000 728 0.0000
+ 0.000000 729 0.0000
+ 0.000000 730 0.0000
+ 0.000000 731 0.0000
+ 0.000000 732 0.0000
+ 0.000000 733 0.0000
+ 0.000000 734 0.0000
+ 0.000000 735 0.0000
+ 0.000000 736 0.0000
+ 0.000000 737 0.0000
+ 0.000000 738 0.0000
+ 0.000000 739 0.0000
+ 0.000000 740 0.0000
+ 0.000000 741 0.0000
+ 0.000000 742 0.0000
+ 0.000000 743 0.0000
+ 0.000000 744 0.0000
+ 0.000000 745 0.0000
+ 0.000000 746 0.0000
+ 0.000000 747 0.0000
+ 0.000000 748 0.0000
+ 0.000000 749 0.0000
+ 0.000000 750 0.0000
+ 0.000000 751 0.0000
+ 0.000000 752 0.0000
+ 0.000000 753 0.0000
+ 0.000000 754 0.0000
+ 0.000000 755 0.0000
+ 0.000000 756 0.0000
+ 0.000000 757 0.0000
+ 0.000000 758 0.0000
+ 0.000000 759 0.0000
+ 0.000000 760 0.0000
+ 0.000000 761 0.0000
+ 0.000000 762 0.0000
+ 0.000000 763 0.0000
+ 0.000000 764 0.0000
+ 0.000000 765 0.0000
+ 0.000000 766 0.0000
+ 0.000000 767 0.0000
+ 0.000000 768 0.0000
+ 0.000000 769 0.0000
+ 0.000000 770 0.0000
+ 0.000000 771 0.0000
+ 0.000000 772 0.0000
+ 0.000000 773 0.0000
+ 0.000000 774 0.0000
+ 0.000000 775 0.0000
+ 0.000000 776 0.0000
+ 0.000000 777 0.0000
+ 0.000000 778 0.0000
+ 0.000000 779 0.0000
+ 0.000000 780 0.0000
+ 0.000000 781 0.0000
+ 0.000000 782 0.0000
+ 0.000000 783 -0.0231
+ 0.000000 784 -0.1953
+ 0.000000 785 0.0762
+ 0.000000 786 -0.1953
+ 0.000000 787 0.0424
+ 0.000000 788 -0.1586
+ 0.000000 789 0.0762
+ 0.000000 790 -0.1586
+ 0.000000 791 -0.0484
diff --git a/regtest/crystallization/rt-q6-subset/forces.reference b/regtest/crystallization/rt-q6-subset/forces.reference
new file mode 100644
index 000000000..bced07e02
--- /dev/null
+++ b/regtest/crystallization/rt-q6-subset/forces.reference
@@ -0,0 +1,66 @@
+64
+ -0.0122 0.0224 -0.0256
+X -0.0148 -0.0029 0.0010
+X -0.0141 0.0035 -0.0314
+X 0.0215 -0.0139 -0.0436
+X -0.0043 0.0038 0.0117
+X 0.0064 0.0164 0.0080
+X -0.0076 -0.0132 0.0037
+X 0.0029 -0.0016 0.0002
+X 0.0086 0.0114 -0.0099
+X -0.0014 0.0006 0.0003
+X -0.0007 -0.0034 0.0008
+X -0.0075 0.0014 0.0084
+X -0.0034 0.0024 0.0030
+X 0.0018 -0.0002 0.0039
+X -0.0001 0.0086 0.0079
+X 0.0023 -0.0016 -0.0000
+X -0.0025 0.0019 0.0002
+X 0.0053 -0.0063 -0.0007
+X -0.0009 -0.0028 -0.0004
+X -0.0006 -0.0106 0.0090
+X 0.0019 0.0085 -0.0023
+X -0.0046 0.0059 -0.0012
+X 0.0001 0.0033 -0.0009
+X 0.0026 0.0031 -0.0064
+X 0.0033 0.0047 -0.0078
+X 0.0043 0.0076 0.0081
+X 0.0019 0.0011 0.0001
+X 0.0082 -0.0058 0.0037
+X 0.0026 -0.0007 0.0000
+X -0.0032 0.0090 -0.0071
+X -0.0029 -0.0026 0.0086
+X 0.0080 -0.0046 0.0001
+X -0.0041 -0.0007 -0.0031
+X 0.0012 0.0017 -0.0065
+X 0.0007 0.0041 -0.0003
+X -0.0079 -0.0051 -0.0063
+X 0.0067 -0.0063 0.0172
+X -0.0014 0.0044 0.0020
+X 0.0009 -0.0075 0.0013
+X 0.0027 -0.0172 -0.0197
+X 0.0184 -0.0021 0.0159
+X -0.0097 0.0104 0.0092
+X -0.0012 -0.0029 0.0027
+X 0.0012 0.0015 -0.0036
+X -0.0199 -0.0096 0.0064
+X 0.0004 0.0008 0.0011
+X 0.0059 0.0033 0.0004
+X 0.0009 0.0012 -0.0004
+X 0.0011 -0.0012 -0.0010
+X -0.0040 0.0003 -0.0042
+X -0.0089 -0.0077 0.0021
+X -0.0021 0.0013 0.0029
+X 0.0058 -0.0067 0.0070
+X 0.0190 -0.0070 0.0060
+X -0.0059 0.0008 -0.0014
+X 0.0080 0.0003 -0.0108
+X -0.0072 -0.0051 0.0247
+X 0.0002 0.0006 -0.0013
+X 0.0012 0.0165 0.0000
+X 0.0013 0.0014 0.0011
+X 0.0014 0.0040 0.0018
+X -0.0035 0.0026 -0.0095
+X -0.0115 -0.0008 0.0056
+X -0.0037 0.0020 -0.0044
+X 0.0005 0.0003 -0.0020
diff --git a/regtest/crystallization/rt-q6-subset/plumed.dat b/regtest/crystallization/rt-q6-subset/plumed.dat
index f15890220..0c8cab700 100644
--- a/regtest/crystallization/rt-q6-subset/plumed.dat
+++ b/regtest/crystallization/rt-q6-subset/plumed.dat
@@ -5,3 +5,5 @@ LOCAL_Q6 SPECIESA=q6a SPECIESB=q6a,q6b SWITCH={RATIONAL D_0=3.0 R_0=1.5} MEAN LO
PRINT ARG=w6.* FILE=colv3
DUMPDERIVATIVES ARG=w6.* FILE=deriv3 FMT=%8.4f
+r: RESTRAINT ARG=w6.* AT=0.0 KAPPA=100.
+
diff --git a/regtest/crystallization/rt-urea/Makefile b/regtest/crystallization/rt-urea/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/crystallization/rt-urea/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-urea/colvar.reference b/regtest/crystallization/rt-urea/colvar.reference
new file mode 100644
index 000000000..80aad3418
--- /dev/null
+++ b/regtest/crystallization/rt-urea/colvar.reference
@@ -0,0 +1,4 @@
+#! FIELDS time smac.morethan cc1.morethan cc2
+ 0.000000 25.3134 13.0006 300.0000
+ 1.000000 28.8656 16.3745 300.0000
+ 2.000000 33.0560 16.3061 300.0000
diff --git a/regtest/crystallization/rt-urea/config b/regtest/crystallization/rt-urea/config
new file mode 100644
index 000000000..67334ce38
--- /dev/null
+++ b/regtest/crystallization/rt-urea/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--ixyz traj.xyz --box 26.699,26.717,28.643"
diff --git a/regtest/crystallization/rt-urea/plumed.dat b/regtest/crystallization/rt-urea/plumed.dat
new file mode 100644
index 000000000..de1ded8a7
--- /dev/null
+++ b/regtest/crystallization/rt-urea/plumed.dat
@@ -0,0 +1,315 @@
+MOLECULES ...
+MOL1=1,2,1
+MOL2=5,6,5
+MOL3=9,10,9
+MOL4=13,14,13
+MOL5=17,18,17
+MOL6=21,22,21
+MOL7=25,26,25
+MOL8=29,30,29
+MOL9=33,34,33
+MOL10=37,38,37
+MOL11=41,42,41
+MOL12=45,46,45
+MOL13=49,50,49
+MOL14=53,54,53
+MOL15=57,58,57
+MOL16=61,62,61
+MOL17=65,66,65
+MOL18=69,70,69
+MOL19=73,74,73
+MOL20=77,78,77
+MOL21=81,82,81
+MOL22=85,86,85
+MOL23=89,90,89
+MOL24=93,94,93
+MOL25=97,98,97
+MOL26=101,102,101
+MOL27=105,106,105
+MOL28=109,110,109
+MOL29=113,114,113
+MOL30=117,118,117
+MOL31=121,122,121
+MOL32=125,126,125
+MOL33=129,130,129
+MOL34=133,134,133
+MOL35=137,138,137
+MOL36=141,142,141
+MOL37=145,146,145
+MOL38=149,150,149
+MOL39=153,154,153
+MOL40=157,158,157
+MOL41=161,162,161
+MOL42=165,166,165
+MOL43=169,170,169
+MOL44=173,174,173
+MOL45=177,178,177
+MOL46=181,182,181
+MOL47=185,186,185
+MOL48=189,190,189
+MOL49=193,194,193
+MOL50=197,198,197
+MOL51=201,202,201
+MOL52=205,206,205
+MOL53=209,210,209
+MOL54=213,214,213
+MOL55=217,218,217
+MOL56=221,222,221
+MOL57=225,226,225
+MOL58=229,230,229
+MOL59=233,234,233
+MOL60=237,238,237
+MOL61=241,242,241
+MOL62=245,246,245
+MOL63=249,250,249
+MOL64=253,254,253
+MOL65=257,258,257
+MOL66=261,262,261
+MOL67=265,266,265
+MOL68=269,270,269
+MOL69=273,274,273
+MOL70=277,278,277
+MOL71=281,282,281
+MOL72=285,286,285
+MOL73=289,290,289
+MOL74=293,294,293
+MOL75=297,298,297
+MOL76=301,302,301
+MOL77=305,306,305
+MOL78=309,310,309
+MOL79=313,314,313
+MOL80=317,318,317
+MOL81=321,322,321
+MOL82=325,326,325
+MOL83=329,330,329
+MOL84=333,334,333
+MOL85=337,338,337
+MOL86=341,342,341
+MOL87=345,346,345
+MOL88=349,350,349
+MOL89=353,354,353
+MOL90=357,358,357
+MOL91=361,362,361
+MOL92=365,366,365
+MOL93=369,370,369
+MOL94=373,374,373
+MOL95=377,378,377
+MOL96=381,382,381
+MOL97=385,386,385
+MOL98=389,390,389
+MOL99=393,394,393
+MOL100=397,398,397
+MOL101=401,402,401
+MOL102=405,406,405
+MOL103=409,410,409
+MOL104=413,414,413
+MOL105=417,418,417
+MOL106=421,422,421
+MOL107=425,426,425
+MOL108=429,430,429
+MOL109=433,434,433
+MOL110=437,438,437
+MOL111=441,442,441
+MOL112=445,446,445
+MOL113=449,450,449
+MOL114=453,454,453
+MOL115=457,458,457
+MOL116=461,462,461
+MOL117=465,466,465
+MOL118=469,470,469
+MOL119=473,474,473
+MOL120=477,478,477
+MOL121=481,482,481
+MOL122=485,486,485
+MOL123=489,490,489
+MOL124=493,494,493
+MOL125=497,498,497
+MOL126=501,502,501
+MOL127=505,506,505
+MOL128=509,510,509
+MOL129=513,514,513
+MOL130=517,518,517
+MOL131=521,522,521
+MOL132=525,526,525
+MOL133=529,530,529
+MOL134=533,534,533
+MOL135=537,538,537
+MOL136=541,542,541
+MOL137=545,546,545
+MOL138=549,550,549
+MOL139=553,554,553
+MOL140=557,558,557
+MOL141=561,562,561
+MOL142=565,566,565
+MOL143=569,570,569
+MOL144=573,574,573
+MOL145=577,578,577
+MOL146=581,582,581
+MOL147=585,586,585
+MOL148=589,590,589
+MOL149=593,594,593
+MOL150=597,598,597
+MOL151=601,602,601
+MOL152=605,606,605
+MOL153=609,610,609
+MOL154=613,614,613
+MOL155=617,618,617
+MOL156=621,622,621
+MOL157=625,626,625
+MOL158=629,630,629
+MOL159=633,634,633
+MOL160=637,638,637
+MOL161=641,642,641
+MOL162=645,646,645
+MOL163=649,650,649
+MOL164=653,654,653
+MOL165=657,658,657
+MOL166=661,662,661
+MOL167=665,666,665
+MOL168=669,670,669
+MOL169=673,674,673
+MOL170=677,678,677
+MOL171=681,682,681
+MOL172=685,686,685
+MOL173=689,690,689
+MOL174=693,694,693
+MOL175=697,698,697
+MOL176=701,702,701
+MOL177=705,706,705
+MOL178=709,710,709
+MOL179=713,714,713
+MOL180=717,718,717
+MOL181=721,722,721
+MOL182=725,726,725
+MOL183=729,730,729
+MOL184=733,734,733
+MOL185=737,738,737
+MOL186=741,742,741
+MOL187=745,746,745
+MOL188=749,750,749
+MOL189=753,754,753
+MOL190=757,758,757
+MOL191=761,762,761
+MOL192=765,766,765
+MOL193=769,770,769
+MOL194=773,774,773
+MOL195=777,778,777
+MOL196=781,782,781
+MOL197=785,786,785
+MOL198=789,790,789
+MOL199=793,794,793
+MOL200=797,798,797
+MOL201=801,802,801
+MOL202=805,806,805
+MOL203=809,810,809
+MOL204=813,814,813
+MOL205=817,818,817
+MOL206=821,822,821
+MOL207=825,826,825
+MOL208=829,830,829
+MOL209=833,834,833
+MOL210=837,838,837
+MOL211=841,842,841
+MOL212=845,846,845
+MOL213=849,850,849
+MOL214=853,854,853
+MOL215=857,858,857
+MOL216=861,862,861
+MOL217=865,866,865
+MOL218=869,870,869
+MOL219=873,874,873
+MOL220=877,878,877
+MOL221=881,882,881
+MOL222=885,886,885
+MOL223=889,890,889
+MOL224=893,894,893
+MOL225=897,898,897
+MOL226=901,902,901
+MOL227=905,906,905
+MOL228=909,910,909
+MOL229=913,914,913
+MOL230=917,918,917
+MOL231=921,922,921
+MOL232=925,926,925
+MOL233=929,930,929
+MOL234=933,934,933
+MOL235=937,938,937
+MOL236=941,942,941
+MOL237=945,946,945
+MOL238=949,950,949
+MOL239=953,954,953
+MOL240=957,958,957
+MOL241=961,962,961
+MOL242=965,966,965
+MOL243=969,970,969
+MOL244=973,974,973
+MOL245=977,978,977
+MOL246=981,982,981
+MOL247=985,986,985
+MOL248=989,990,989
+MOL249=993,994,993
+MOL250=997,998,997
+MOL251=1001,1002,1001
+MOL252=1005,1006,1005
+MOL253=1009,1010,1009
+MOL254=1013,1014,1013
+MOL255=1017,1018,1017
+MOL256=1021,1022,1021
+MOL257=1025,1026,1025
+MOL258=1029,1030,1029
+MOL259=1033,1034,1033
+MOL260=1037,1038,1037
+MOL261=1041,1042,1041
+MOL262=1045,1046,1045
+MOL263=1049,1050,1049
+MOL264=1053,1054,1053
+MOL265=1057,1058,1057
+MOL266=1061,1062,1061
+MOL267=1065,1066,1065
+MOL268=1069,1070,1069
+MOL269=1073,1074,1073
+MOL270=1077,1078,1077
+MOL271=1081,1082,1081
+MOL272=1085,1086,1085
+MOL273=1089,1090,1089
+MOL274=1093,1094,1093
+MOL275=1097,1098,1097
+MOL276=1101,1102,1101
+MOL277=1105,1106,1105
+MOL278=1109,1110,1109
+MOL279=1113,1114,1113
+MOL280=1117,1118,1117
+MOL281=1121,1122,1121
+MOL282=1125,1126,1125
+MOL283=1129,1130,1129
+MOL284=1133,1134,1133
+MOL285=1137,1138,1137
+MOL286=1141,1142,1141
+MOL287=1145,1146,1145
+MOL288=1149,1150,1149
+MOL289=1153,1154,1153
+MOL290=1157,1158,1157
+MOL291=1161,1162,1161
+MOL292=1165,1166,1165
+MOL293=1169,1170,1169
+MOL294=1173,1174,1173
+MOL295=1177,1178,1177
+MOL296=1181,1182,1181
+MOL297=1185,1186,1185
+MOL298=1189,1190,1189
+MOL299=1193,1194,1193
+MOL300=1197,1198,1197
+LABEL=m1
+... MOLECULES
+
+smac: SMAC SPECIES=m1 SWITCH={RATIONAL D_0=5.99 R_0=0.1 D_MAX=6.0} KERNEL1={TRIANGULAR CENTER=0 SIGMA=1.0} KERNEL2={TRIANGULAR CENTER=pi SIGMA=0.6} SWITCH_COORD={RATIONAL R_0=0.001} MORE_THAN={GAUSSIAN D_0=0.41 R_0=0.5 D_MAX=0.42}
+ff: MFILTER_MORE DATA=smac SWITCH={GAUSSIAN D_0=0.41 R_0=0.5 D_MAX=0.42}
+c1: CONTACT_MATRIX ATOMS=ff SWITCH={RATIONAL D_0=5.99 R_0=0.1 D_MAX=6.0}
+dfs: DFSCLUSTERING MATRIX=c1
+cc1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1 MORE_THAN={GAUSSIAN D_0=0.41 R_0=0.5 D_MAX=0.42}
+
+smacm: SMAC_MATRIX ATOMS=m1 SWITCH={RATIONAL D_0=5.99 R_0=0.1 D_MAX=6.0} KERNEL1={TRIANGULAR CENTER=0 SIGMA=1.0} KERNEL2={TRIANGULAR CENTER=pi SIGMA=0.6}
+dfs1: DFSCLUSTERING MATRIX=smacm
+cc2: CLUSTER_NATOMS CLUSTERS=dfs1 CLUSTER=1
+
+PRINT ARG=smac.*,cc1.*,cc2 FILE=colvar FMT=%8.4f
diff --git a/regtest/crystallization/rt-urea/traj.xyz b/regtest/crystallization/rt-urea/traj.xyz
new file mode 100644
index 000000000..bb133931a
--- /dev/null
+++ b/regtest/crystallization/rt-urea/traj.xyz
@@ -0,0 +1,3606 @@
+1200
+ generated by VMD
+ C 15.750000 14.480000 27.629999
+ O 16.480000 13.490000 27.680000
+ N1 15.530000 15.370000 28.600000
+ N2 15.150000 14.820000 26.490000
+ C 24.200001 16.969999 27.129999
+ O 25.420000 17.000000 27.280001
+ N1 23.430000 16.309999 27.990000
+ N2 23.500000 17.580000 26.170000
+ C 21.340000 1.070000 0.620000
+ O 21.639999 1.500000 1.730000
+ N1 20.610001 1.660000 -0.340000
+ N2 21.600000 -0.210000 0.350000
+ C 16.379999 14.130000 22.270000
+ O 15.710000 14.870000 21.540001
+ N1 15.970000 13.220000 23.150000
+ N2 17.690001 14.350000 22.350000
+ C 19.520000 18.969999 17.270000
+ O 19.490000 17.809999 17.690001
+ N1 19.110001 19.260000 16.030001
+ N2 19.930000 20.020000 17.980000
+ C 4.220000 10.090000 26.629999
+ O 3.480000 9.160000 26.299999
+ N1 4.060000 11.300000 26.070000
+ N2 5.100000 10.020000 27.629999
+ C 14.700000 24.180000 15.050000
+ O 14.560000 23.420000 16.010000
+ N1 15.190000 25.420000 15.110000
+ N2 14.650000 23.730000 13.800000
+ C 0.330000 13.740000 15.170000
+ O 1.300000 13.460000 14.460000
+ N1 -0.410000 14.830000 14.950000
+ N2 -0.040000 12.900000 16.139999
+ C 3.100000 10.610000 15.770000
+ O 2.880000 11.040000 16.900000
+ N1 2.360000 9.780000 15.020000
+ N2 3.980000 11.280000 15.020000
+ C 17.600000 10.090000 21.030001
+ O 18.600000 10.070000 21.750000
+ N1 17.379999 11.160000 20.250000
+ N2 16.680000 9.140000 20.920000
+ C 3.890000 8.070000 9.220000
+ O 3.570000 9.260000 9.290000
+ N1 3.340000 7.300000 8.270000
+ N2 4.630000 7.480000 10.160000
+ C 12.260000 14.690000 1.980000
+ O 12.020000 15.800000 1.510000
+ N1 11.230000 13.940000 2.370000
+ N2 13.440000 14.070000 2.010000
+ C 8.860000 8.080000 20.680000
+ O 8.350000 7.270000 21.450001
+ N1 9.840000 8.910000 21.059999
+ N2 8.460000 8.220000 19.420000
+ C 3.190000 1.520000 23.180000
+ O 4.410000 1.670000 23.230000
+ N1 2.350000 2.440000 22.709999
+ N2 2.720000 0.340000 23.590000
+ C 16.600000 8.910000 10.240000
+ O 15.760000 9.190000 11.100000
+ N1 16.860001 9.800000 9.280000
+ N2 17.370001 7.830000 10.390000
+ C 20.660000 22.290001 28.450001
+ O 21.080000 21.639999 27.490000
+ N1 20.450001 21.780001 29.670000
+ N2 20.420000 23.600000 28.360001
+ C 24.110001 6.410000 12.310000
+ O 25.209999 5.910000 12.150000
+ N1 23.830000 7.130000 13.400000
+ N2 23.100000 6.290000 11.440000
+ C 25.570000 6.470000 8.700000
+ O 24.959999 7.400000 9.220000
+ N1 25.950001 6.570000 7.430000
+ N2 25.969999 5.440000 9.460000
+ C 24.680000 4.040000 1.430000
+ O 25.459999 3.250000 0.910000
+ N1 24.980000 5.340000 1.510000
+ N2 23.430000 3.680000 1.740000
+ C 16.330000 9.710000 14.760000
+ O 16.780001 9.840000 15.890000
+ N1 16.730000 10.460000 13.720000
+ N2 15.480000 8.750000 14.380000
+ C 14.680000 25.900000 2.760000
+ O 14.330000 25.209999 3.720000
+ N1 14.890000 25.469999 1.510000
+ N2 14.820000 27.180000 3.080000
+ C 13.410000 2.380000 14.730000
+ O 13.140000 3.200000 13.850000
+ N1 14.650000 2.380000 15.230000
+ N2 12.600000 1.460000 15.250000
+ C 2.150000 22.280001 25.770000
+ O 2.240000 21.510000 24.820000
+ N1 2.990000 23.309999 25.719999
+ N2 1.400000 22.030001 26.850000
+ C 16.320000 19.280001 2.880000
+ O 16.340000 20.350000 2.290000
+ N1 15.810000 18.139999 2.410000
+ N2 16.920000 19.120001 4.060000
+ C 16.680000 11.620000 6.180000
+ O 15.790000 10.810000 6.440000
+ N1 17.379999 11.780000 5.060000
+ N2 16.959999 12.570000 7.080000
+ C 12.560000 11.170000 13.800000
+ O 12.490000 10.570000 12.730000
+ N1 11.700000 12.150000 14.100000
+ N2 13.490000 10.970000 14.730000
+ C 21.570000 11.070000 19.920000
+ O 22.650000 11.200000 19.340000
+ N1 21.080000 11.900000 20.840000
+ N2 20.910000 9.910000 19.860001
+ C 24.250000 16.920000 7.410000
+ O 25.150000 17.010000 6.580000
+ N1 24.389999 16.080000 8.430000
+ N2 23.209999 17.770000 7.370000
+ C 9.950000 7.090000 24.530001
+ O 10.740000 7.200000 25.459999
+ N1 9.450000 5.880000 24.260000
+ N2 9.410000 8.110000 23.860001
+ C 9.320000 2.310000 13.640000
+ O 9.820000 2.050000 14.740000
+ N1 9.160000 1.310000 12.770000
+ N2 8.830000 3.520000 13.380000
+ C 26.459999 23.820000 17.820000
+ O 26.450001 24.190001 16.650000
+ N1 25.320000 23.350000 18.330000
+ N2 27.570000 23.910000 18.559999
+ C 1.620000 18.540001 8.290000
+ O 2.290000 18.930000 9.250000
+ N1 2.390000 18.350000 7.210000
+ N2 0.320000 18.270000 8.230000
+ C 3.580000 15.200000 28.580000
+ O 3.100000 14.060000 28.549999
+ N1 3.600000 15.910000 29.709999
+ N2 3.990000 15.730000 27.430000
+ C 16.030001 26.690001 11.330000
+ O 15.300000 26.090000 12.120000
+ N1 17.139999 27.320000 11.720000
+ N2 15.740000 26.820000 10.030000
+ C 22.170000 15.670000 3.290000
+ O 21.000000 15.650000 3.660000
+ N1 23.170000 16.459999 3.670000
+ N2 22.540001 14.780000 2.360000
+ C 26.450001 6.340000 16.240000
+ O 25.240000 6.300000 16.020000
+ N1 26.889999 6.980000 17.330000
+ N2 27.450001 5.790000 15.550000
+ C 23.190001 8.960000 6.100000
+ O 24.180000 8.350000 5.720000
+ N1 22.440001 9.740000 5.320000
+ N2 22.760000 8.900000 7.370000
+ C 26.620001 24.610001 6.820000
+ O 25.990000 25.490000 7.400000
+ N1 27.430000 24.830000 5.780000
+ N2 26.510000 23.330000 7.170000
+ C 0.850000 22.430000 10.870000
+ O 0.250000 21.910000 11.810000
+ N1 1.130000 23.719999 10.720000
+ N2 1.230000 21.650000 9.860000
+ C 2.180000 7.210000 22.969999
+ O 3.120000 7.040000 23.740000
+ N1 1.270000 8.170000 23.160000
+ N2 1.990000 6.530000 21.830000
+ C 20.730000 2.730000 18.209999
+ O 21.950001 2.680000 18.020000
+ N1 19.940001 1.650000 18.230000
+ N2 20.129999 3.900000 18.420000
+ C 5.020000 19.440001 27.170000
+ O 4.700000 18.379999 27.690001
+ N1 4.170000 20.280001 26.570000
+ N2 6.260000 19.920000 27.299999
+ C 20.170000 7.550000 12.930000
+ O 20.750000 7.450000 14.010000
+ N1 19.459999 8.650000 12.660000
+ N2 20.270000 6.650000 11.950000
+ C 22.280001 26.190001 19.360001
+ O 21.650000 26.100000 18.309999
+ N1 23.340000 25.420000 19.570000
+ N2 22.010000 27.010000 20.379999
+ C 23.549999 0.080000 15.440000
+ O 24.400000 0.600000 14.730000
+ N1 22.320000 0.560000 15.660000
+ N2 23.770000 -1.150000 15.920000
+ C 18.910000 7.150000 5.310000
+ O 20.129999 7.000000 5.230000
+ N1 18.049999 6.200000 4.920000
+ N2 18.440001 8.370000 5.580000
+ C 9.050000 19.670000 7.280000
+ O 8.750000 20.639999 7.970000
+ N1 8.290000 19.040001 6.380000
+ N2 10.270000 19.129999 7.360000
+ C 20.809999 20.020000 8.440000
+ O 20.180000 18.969999 8.350000
+ N1 21.629999 20.490000 7.500000
+ N2 20.670000 20.879999 9.450000
+ C 18.030001 22.350000 23.200001
+ O 17.240000 23.280001 23.250000
+ N1 19.120001 22.330000 22.430000
+ N2 17.750000 21.200001 23.830000
+ C 10.840000 26.490000 18.850000
+ O 10.920000 25.500000 18.120001
+ N1 10.380000 27.650000 18.379999
+ N2 11.170000 26.350000 20.129999
+ C 4.530000 2.840000 14.270000
+ O 4.250000 3.260000 13.150000
+ N1 4.840000 3.710000 15.240000
+ N2 4.490000 1.540000 14.560000
+ C 19.330000 24.959999 3.150000
+ O 19.629999 23.770000 3.110000
+ N1 18.059999 25.350000 3.000000
+ N2 20.209999 25.879999 3.560000
+ C 8.720000 24.980000 7.790000
+ O 9.110000 26.080000 8.190000
+ N1 7.550000 24.770000 7.200000
+ N2 9.490000 23.889999 7.890000
+ C 24.559999 21.840000 25.820000
+ O 24.290001 21.870001 24.620001
+ N1 25.320000 20.860001 26.299999
+ N2 24.230000 22.840000 26.639999
+ C 2.710000 12.470000 4.350000
+ O 2.790000 12.640000 5.560000
+ N1 2.000000 11.460000 3.820000
+ N2 3.110000 13.450000 3.540000
+ C 24.240000 20.740000 5.810000
+ O 23.610001 21.680000 5.320000
+ N1 24.490000 19.580000 5.190000
+ N2 24.709999 20.760000 7.050000
+ C 1.780000 4.370000 5.730000
+ O 0.790000 4.040000 6.390000
+ N1 2.010000 5.660000 5.460000
+ N2 2.640000 3.500000 5.200000
+ C 16.690001 6.950000 24.020000
+ O 17.059999 6.830000 22.850000
+ N1 17.570000 7.030000 25.010000
+ N2 15.390000 6.970000 24.360001
+ C 17.459999 14.300000 9.860000
+ O 18.350000 13.500000 10.130000
+ N1 16.309999 14.230000 10.530000
+ N2 17.590000 15.140000 8.840000
+ C 4.890000 13.880000 23.959999
+ O 4.690000 14.180000 25.129999
+ N1 4.240000 14.430000 22.930000
+ N2 5.600000 12.800000 23.620001
+ C 12.400000 19.120001 3.900000
+ O 11.250000 19.540001 3.840000
+ N1 13.390000 19.549999 4.680000
+ N2 12.780000 18.070000 3.160000
+ C 19.660000 16.059999 14.430000
+ O 18.559999 16.469999 14.790000
+ N1 20.230000 16.430000 13.290000
+ N2 20.420000 15.260000 15.190000
+ C 18.280001 0.820000 15.460000
+ O 18.540001 1.130000 14.300000
+ N1 17.330000 1.400000 16.200001
+ N2 18.760000 -0.330000 15.950000
+ C 21.120001 15.920000 10.230000
+ O 22.230000 16.469999 10.260000
+ N1 19.969999 16.580000 10.110000
+ N2 21.010000 14.590000 10.200000
+ C 17.959999 4.650000 15.270000
+ O 17.070000 4.120000 15.940000
+ N1 18.219999 5.930000 15.570000
+ N2 18.580000 4.020000 14.270000
+ C 25.809999 22.660000 1.720000
+ O 25.150000 22.209999 0.790000
+ N1 26.129999 23.959999 1.690000
+ N2 26.200001 21.969999 2.800000
+ C 0.450000 17.049999 3.820000
+ O 0.740000 17.900000 4.650000
+ N1 1.180000 15.930000 3.730000
+ N2 -0.470000 17.280001 2.870000
+ C 16.840000 7.090000 18.209999
+ O 16.080000 6.890000 17.270000
+ N1 17.690001 8.120000 18.180000
+ N2 16.930000 6.310000 19.290001
+ C 2.340000 3.260000 1.860000
+ O 3.500000 3.230000 2.280000
+ N1 1.660000 2.120000 1.660000
+ N2 1.610000 4.370000 1.850000
+ C 25.299999 3.070000 17.459999
+ O 26.510000 3.210000 17.260000
+ N1 24.850000 2.100000 18.250000
+ N2 24.330000 3.770000 16.860001
+ C 14.190000 23.309999 26.830000
+ O 15.080000 23.469999 27.660000
+ N1 14.490000 23.610001 25.570000
+ N2 12.960000 22.840000 27.030001
+ C 5.930000 22.090000 24.230000
+ O 5.970000 22.250000 25.450001
+ N1 7.040000 22.270000 23.520000
+ N2 4.820000 21.660000 23.620001
+ C 18.420000 2.960000 26.190001
+ O 17.940001 2.550000 27.250000
+ N1 18.209999 4.200000 25.730000
+ N2 19.090000 2.180000 25.350000
+ C 6.140000 22.750000 4.820000
+ O 7.110000 22.570000 5.560000
+ N1 5.870000 23.950001 4.310000
+ N2 5.310000 21.740000 4.530000
+ C 2.010000 13.120000 20.379999
+ O 2.440000 14.270000 20.440001
+ N1 1.610000 12.540000 19.250000
+ N2 2.000000 12.310000 21.430000
+ C 6.120000 6.720000 26.990000
+ O 5.740000 6.880000 28.139999
+ N1 7.420000 6.510000 26.760000
+ N2 5.360000 6.870000 25.900000
+ C 21.610001 5.010000 27.410000
+ O 20.850000 4.460000 28.200001
+ N1 21.059999 6.040000 26.760000
+ N2 22.889999 4.740000 27.129999
+ C 20.830000 1.850000 10.270000
+ O 21.879999 1.500000 10.810000
+ N1 20.000000 2.610000 10.980000
+ N2 20.379999 1.470000 9.070000
+ C 4.060000 23.510000 1.440000
+ O 4.450000 24.510000 2.020000
+ N1 2.980000 22.830000 1.850000
+ N2 4.570000 23.190001 0.250000
+ C 8.910000 9.200000 27.860001
+ O 8.630000 9.890000 28.830000
+ N1 9.830000 8.240000 28.059999
+ N2 8.400000 9.420000 26.650000
+ C 9.480000 18.709999 0.700000
+ O 8.790000 18.110001 -0.120000
+ N1 9.910000 19.959999 0.540000
+ N2 9.860000 18.150000 1.850000
+ C 5.480000 17.790001 14.980000
+ O 6.100000 17.980000 16.030001
+ N1 5.800000 16.650000 14.370000
+ N2 4.910000 18.770000 14.280000
+ C 14.960000 7.170000 5.990000
+ O 15.410000 7.410000 4.870000
+ N1 14.780000 8.190000 6.830000
+ N2 14.650000 5.970000 6.490000
+ C 21.980000 3.760000 13.780000
+ O 21.200001 4.240000 12.960000
+ N1 21.639999 3.220000 14.950000
+ N2 23.280001 3.670000 13.490000
+ C 4.560000 15.850000 5.620000
+ O 3.900000 15.880000 4.590000
+ N1 4.460000 14.790000 6.430000
+ N2 5.640000 16.600000 5.830000
+ C 11.070000 4.450000 6.390000
+ O 11.270000 3.310000 6.790000
+ N1 10.180000 4.670000 5.420000
+ N2 11.530000 5.530000 7.030000
+ C 20.240000 10.390000 16.330000
+ O 21.400000 10.290000 16.719999
+ N1 19.410000 11.280000 16.879999
+ N2 19.610001 9.570000 15.490000
+ C 9.270000 16.780001 17.370001
+ O 9.460000 17.080000 16.190001
+ N1 8.040000 16.770000 17.870001
+ N2 10.150000 16.540001 18.350000
+ C 25.580000 0.530000 3.830000
+ O 26.250000 -0.460000 3.580000
+ N1 26.139999 1.550000 4.480000
+ N2 24.299999 0.640000 3.460000
+ C 13.270000 0.720000 6.500000
+ O 13.360000 1.340000 5.440000
+ N1 12.980000 1.230000 7.690000
+ N2 13.560000 -0.580000 6.330000
+ C 1.140000 17.340000 12.830000
+ O 0.170000 17.110001 13.550000
+ N1 2.370000 17.120001 13.290000
+ N2 0.910000 17.690001 11.560000
+ C 2.980000 0.120000 4.150000
+ O 2.380000 0.730000 5.030000
+ N1 2.400000 -0.530000 3.140000
+ N2 4.320000 0.080000 4.130000
+ C 1.090000 19.330000 0.460000
+ O 1.550000 20.120001 1.280000
+ N1 1.830000 18.520000 -0.300000
+ N2 -0.220000 19.150000 0.300000
+ C 11.600000 22.940001 5.450000
+ O 12.650000 22.430000 5.820000
+ N1 11.420000 24.260000 5.300000
+ N2 10.480000 22.230000 5.350000
+ C 8.290000 2.670000 26.600000
+ O 8.990000 3.400000 25.900000
+ N1 7.240000 3.150000 27.270000
+ N2 8.540000 1.360000 26.690001
+ C 12.090000 26.430000 10.960000
+ O 12.960000 26.620001 10.110000
+ N1 12.520000 26.170000 12.200000
+ N2 10.810000 26.480000 10.600000
+ C 15.370000 12.930000 17.590000
+ O 14.330000 12.790000 16.950001
+ N1 16.360001 12.030000 17.559999
+ N2 15.530000 14.080000 18.250000
+ C 0.530000 12.460000 11.400000
+ O 0.150000 11.960000 10.340000
+ N1 0.500000 13.760000 11.670000
+ N2 0.950000 11.680000 12.410000
+ C 8.110000 8.990000 8.820000
+ O 8.520000 10.030000 8.300000
+ N1 7.040000 8.310000 8.400000
+ N2 8.680000 8.480000 9.910000
+ C 24.200001 4.690000 4.690000
+ O 24.180000 3.470000 4.820000
+ N1 25.299999 5.430000 4.520000
+ N2 23.110001 5.430000 4.900000
+ C 14.670000 8.280000 27.580000
+ O 15.720000 8.330000 26.930000
+ N1 14.730000 7.800000 28.820000
+ N2 13.590000 8.900000 27.120001
+ C 10.900000 23.580000 23.730000
+ O 11.700000 23.650000 24.650000
+ N1 10.430000 22.410000 23.290001
+ N2 10.310000 24.670000 23.230000
+ C 26.110001 25.510000 24.350000
+ O 26.690001 26.570000 24.120001
+ N1 26.340000 24.770000 25.440001
+ N2 25.299999 24.920000 23.469999
+ C 1.990000 26.059999 28.090000
+ O 1.410000 24.969999 28.059999
+ N1 3.110000 26.309999 28.770000
+ N2 1.370000 27.120001 27.580000
+ C 8.030000 21.160000 2.470000
+ O 7.040000 21.340000 1.770000
+ N1 8.070000 20.139999 3.340000
+ N2 9.020000 22.049999 2.600000
+ C 16.440001 3.000000 19.290001
+ O 17.670000 3.080000 19.309999
+ N1 15.750000 3.390000 18.209999
+ N2 15.710000 2.610000 20.340000
+ C 7.120000 26.219999 15.950000
+ O 8.160000 26.740000 16.350000
+ N1 5.990000 26.030001 16.620001
+ N2 7.180000 25.680000 14.730000
+ C 14.650000 25.150000 22.549999
+ O 13.720000 25.889999 22.230000
+ N1 15.860000 25.590000 22.910000
+ N2 14.390000 23.850000 22.660000
+ C 10.400000 11.470000 18.010000
+ O 9.990000 10.480000 18.620001
+ N1 10.570000 11.500000 16.680000
+ N2 10.910000 12.510000 18.680000
+ C 16.480000 13.880000 14.000000
+ O 17.350000 13.250000 14.590000
+ N1 16.410000 15.180000 13.700000
+ N2 15.380000 13.240000 13.600000
+ C 24.370001 4.320000 20.600000
+ O 25.219999 4.070000 21.450001
+ N1 24.430000 5.420000 19.850000
+ N2 23.379999 3.430000 20.420000
+ C 10.460000 25.120001 14.300000
+ O 9.800000 25.240000 13.280000
+ N1 10.490000 26.040001 15.270000
+ N2 11.120000 23.990000 14.570000
+ C 4.030000 6.950000 14.620000
+ O 3.640000 6.490000 15.680000
+ N1 3.600000 6.370000 13.500000
+ N2 5.010000 7.860000 14.530000
+ C 2.660000 9.260000 19.670000
+ O 1.580000 9.840000 19.770000
+ N1 3.090000 8.730000 18.520000
+ N2 3.480000 9.070000 20.700001
+ C 11.690000 9.870000 2.320000
+ O 12.260000 9.740000 1.240000
+ N1 10.370000 10.010000 2.470000
+ N2 12.360000 9.810000 3.480000
+ C 24.820000 26.299999 11.250000
+ O 25.820000 25.670000 11.570000
+ N1 23.959999 26.879999 12.090000
+ N2 24.410000 26.309999 9.980000
+ C 23.930000 12.840000 26.840000
+ O 23.049999 12.510000 27.639999
+ N1 23.670000 13.650000 25.820000
+ N2 25.190001 12.430000 27.000000
+ C 23.350000 19.459999 1.470000
+ O 24.330000 19.540001 2.210000
+ N1 23.459999 20.090000 0.290000
+ N2 22.280001 18.700001 1.690000
+ C 23.340000 6.530000 23.969999
+ O 22.330000 7.130000 24.309999
+ N1 23.200001 5.270000 23.530001
+ N2 24.549999 7.030000 24.219999
+ C 24.820000 0.070000 27.799999
+ O 25.340000 0.680000 26.879999
+ N1 24.600000 0.620000 29.000000
+ N2 24.309999 -1.150000 27.610001
+ C 20.830000 25.200001 13.220000
+ O 20.150000 24.600000 14.040000
+ N1 21.980000 24.670000 12.800000
+ N2 20.549999 26.400000 12.710000
+ C 17.910000 18.000000 20.600000
+ O 18.600000 17.150000 21.150000
+ N1 16.790001 17.790001 19.920000
+ N2 18.270000 19.290001 20.680000
+ C 20.730000 19.080000 4.550000
+ O 21.709999 18.709999 5.190000
+ N1 20.010000 18.240000 3.800000
+ N2 20.340000 20.340000 4.380000
+ C 13.830000 20.129999 22.910000
+ O 12.800000 19.709999 22.400000
+ N1 13.730000 20.590000 24.160000
+ N2 14.980000 20.209999 22.230000
+ C 5.370000 1.370000 7.540000
+ O 5.970000 0.390000 7.110000
+ N1 5.880000 2.270000 8.390000
+ N2 4.120000 1.640000 7.170000
+ C 11.610000 0.660000 25.820000
+ O 10.600000 0.330000 25.200001
+ N1 12.640000 -0.080000 26.230000
+ N2 11.630000 1.860000 26.389999
+ C 23.709999 14.760000 12.750000
+ O 22.530001 14.760000 13.100000
+ N1 24.400000 15.810000 12.310000
+ N2 24.450001 13.660000 12.620000
+ C 14.000000 12.120000 9.190000
+ O 14.260000 13.080000 8.470000
+ N1 13.500000 12.200000 10.430000
+ N2 14.090000 10.850000 8.780000
+ C 17.620001 11.180000 25.360001
+ O 18.190001 12.240000 25.100000
+ N1 17.520000 10.180000 24.469999
+ N2 17.070000 10.970000 26.559999
+ C 0.550000 14.970000 25.070000
+ O -0.580000 14.480000 25.080000
+ N1 1.610000 14.260000 24.700001
+ N2 0.780000 16.209999 25.520000
+ C 13.050000 17.219999 20.070000
+ O 13.440000 16.540001 19.120001
+ N1 13.000000 18.549999 19.969999
+ N2 12.750000 16.629999 21.230000
+ C 20.030001 15.160000 6.540000
+ O 19.150000 14.310000 6.430000
+ N1 21.330000 14.920000 6.370000
+ N2 19.700001 16.410000 6.890000
+ C 23.010000 0.050000 7.060000
+ O 21.870001 0.450000 6.830000
+ N1 24.070000 0.850000 6.900000
+ N2 23.170000 -1.220000 7.440000
+ C 5.140000 12.390000 8.990000
+ O 5.540000 13.510000 8.680000
+ N1 6.010000 11.380000 8.990000
+ N2 3.860000 12.060000 9.140000
+ C 22.650000 17.990000 20.469999
+ O 23.500000 18.719999 19.959999
+ N1 22.790001 16.670000 20.309999
+ N2 21.510000 18.530001 20.900000
+ C 17.110001 3.560000 8.250000
+ O 17.980000 3.030000 8.950000
+ N1 17.410000 4.220000 7.130000
+ N2 15.890000 3.710000 8.780000
+ C 13.620000 23.600000 9.410000
+ O 14.260000 24.340000 8.660000
+ N1 13.650000 23.700001 10.740000
+ N2 12.800000 22.639999 8.960000
+ C 8.080000 0.570000 22.860001
+ O 7.300000 0.520000 21.910000
+ N1 7.820000 -0.100000 23.990000
+ N2 9.170000 1.330000 22.930000
+ C 15.670000 17.870001 16.350000
+ O 16.120001 18.650000 15.510000
+ N1 14.830000 18.260000 17.309999
+ N2 16.180000 16.650000 16.500000
+ C 6.230000 4.400000 23.620001
+ O 6.870000 5.440000 23.770000
+ N1 4.900000 4.430000 23.590000
+ N2 6.750000 3.190000 23.410000
+ C 15.500000 21.139999 18.700001
+ O 15.760000 20.320000 19.580000
+ N1 14.620000 22.120001 18.920000
+ N2 15.990000 21.160000 17.459999
+ C 6.720000 9.910000 16.490000
+ O 7.320000 8.880000 16.230000
+ N1 5.830000 9.930000 17.490000
+ N2 6.840000 10.990000 15.720000
+ C 21.760000 22.959999 16.809999
+ O 22.809999 22.990000 17.450001
+ N1 20.910000 23.990000 16.730000
+ N2 21.340000 21.920000 16.090000
+ C 19.930000 10.830000 7.780000
+ O 19.980000 10.590000 6.580000
+ N1 20.139999 9.860000 8.680000
+ N2 19.990000 12.070000 8.290000
+ C 13.410000 4.780000 26.290001
+ O 14.340000 4.000000 26.480000
+ N1 12.770000 5.480000 27.230000
+ N2 12.820000 5.010000 25.120001
+ C 5.510000 11.470000 2.450000
+ O 6.340000 11.690000 3.330000
+ N1 4.760000 10.370000 2.310000
+ N2 5.340000 12.320000 1.440000
+ C 16.690001 17.990000 11.730000
+ O 15.720000 17.240000 11.740000
+ N1 17.320000 18.350000 10.610000
+ N2 17.160000 18.600000 12.820000
+ C 13.740000 9.260000 18.500000
+ O 14.230000 9.790000 19.500000
+ N1 13.400000 7.970000 18.430000
+ N2 13.440000 9.920000 17.379999
+ C 20.360001 7.060000 21.209999
+ O 19.500000 7.280000 20.360001
+ N1 20.160000 7.590000 22.420000
+ N2 21.510000 6.440000 20.930000
+ C 5.820000 2.220000 18.870001
+ O 5.420000 2.630000 17.780001
+ N1 6.910000 1.450000 18.850000
+ N2 5.290000 2.520000 20.049999
+ C 12.390000 15.670000 11.980000
+ O 13.240000 14.800000 12.070000
+ N1 11.130000 15.380000 11.640000
+ N2 12.590000 16.980000 12.160000
+ C 22.770000 1.730000 23.980000
+ O 22.480000 1.930000 22.809999
+ N1 22.000000 2.310000 24.910000
+ N2 23.709999 0.860000 24.340000
+ C 5.130000 17.730000 10.740000
+ O 4.680000 17.330000 11.810000
+ N1 6.010000 18.740000 10.680000
+ N2 4.660000 17.230000 9.600000
+ C 26.090000 0.270000 20.980000
+ O 24.969999 0.030000 21.400000
+ N1 26.430000 1.550000 20.790001
+ N2 26.920000 -0.680000 20.549999
+ C 12.830000 3.610000 10.330000
+ O 12.950000 4.100000 9.210000
+ N1 13.560000 2.540000 10.630000
+ N2 12.030000 4.080000 11.290000
+ C 18.059999 25.440001 26.540001
+ O 18.900000 26.170000 26.030001
+ N1 17.950001 24.110001 26.459999
+ N2 17.219999 26.030001 27.389999
+ C 11.910000 4.790000 17.920000
+ O 12.880000 4.580000 18.650000
+ N1 11.180000 5.900000 18.010000
+ N2 11.570000 3.920000 16.969999
+ C 13.200000 7.120000 21.530001
+ O 13.160000 8.080000 22.299999
+ N1 12.110000 6.630000 20.930000
+ N2 14.290000 6.380000 21.320000
+ C 7.270000 13.020000 27.490000
+ O 6.940000 12.170000 26.670000
+ N1 6.670000 14.210000 27.469999
+ N2 8.010000 12.690000 28.549999
+ C 12.050000 12.310000 5.690000
+ O 11.300000 12.310000 4.720000
+ N1 11.540000 12.430000 6.920000
+ N2 13.340000 11.940000 5.640000
+ C 13.940000 1.850000 0.300000
+ O 14.210000 0.850000 -0.370000
+ N1 12.750000 2.110000 0.840000
+ N2 14.880000 2.680000 0.750000
+ C 0.660000 1.490000 8.720000
+ O 0.290000 2.490000 9.330000
+ N1 1.080000 1.530000 7.450000
+ N2 0.670000 0.260000 9.230000
+ C 24.190001 8.680000 26.900000
+ O 25.219999 9.070000 26.340000
+ N1 24.309999 7.600000 27.670000
+ N2 22.969999 9.180000 26.709999
+ C 23.760000 9.980000 11.700000
+ O 23.680000 10.800000 12.600000
+ N1 22.690001 9.380000 11.170000
+ N2 24.900000 9.620000 11.110000
+ C 4.730000 22.280001 16.280001
+ O 4.490000 21.730000 15.210000
+ N1 5.920000 22.850000 16.500000
+ N2 3.810000 22.459999 17.230000
+ C 5.320000 16.580000 19.850000
+ O 4.630000 17.379999 19.219999
+ N1 6.470000 16.950001 20.430000
+ N2 4.990000 15.290000 19.950001
+ C 25.120001 9.940000 16.150000
+ O 26.280001 9.690000 15.840000
+ N1 24.820000 10.420000 17.360001
+ N2 24.070000 9.890000 15.320000
+ C 8.460000 23.360001 27.780001
+ O 8.720000 22.209999 27.450001
+ N1 7.670000 23.670000 28.809999
+ N2 8.930000 24.450001 27.160000
+ C 24.350000 19.290001 11.470000
+ O 25.110001 19.030001 10.540000
+ N1 23.080000 18.860001 11.440000
+ N2 24.700001 19.799999 12.650000
+ C 22.940001 13.930000 16.610001
+ O 23.660000 14.860000 16.240000
+ N1 22.299999 13.770000 17.770000
+ N2 23.070000 12.770000 15.960000
+ C 12.870000 22.139999 1.710000
+ O 11.800000 22.389999 1.140000
+ N1 13.770000 21.299999 1.200000
+ N2 13.370000 22.730000 2.790000
+ C 2.230000 0.310000 17.770000
+ O 2.200000 0.690000 18.940001
+ N1 2.860000 -0.810000 17.420000
+ N2 1.630000 1.050000 16.830000
+ C 7.820000 13.990000 15.030000
+ O 6.830000 13.520000 14.470000
+ N1 7.790000 14.200000 16.350000
+ N2 9.000000 14.180000 14.440000
+ C 10.400000 8.700000 5.810000
+ O 10.710000 7.680000 5.200000
+ N1 9.200000 9.270000 5.700000
+ N2 11.280000 9.390000 6.540000
+ C 5.840000 0.300000 11.650000
+ O 4.860000 -0.110000 12.260000
+ N1 6.570000 -0.440000 10.810000
+ N2 6.180000 1.590000 11.710000
+ C 22.030001 7.050000 2.090000
+ O 22.770000 7.210000 1.130000
+ N1 21.139999 6.050000 2.110000
+ N2 22.180000 7.790000 3.190000
+ C 5.760000 10.400000 12.110000
+ O 5.800000 9.170000 12.160000
+ N1 4.560000 10.980000 12.140000
+ N2 6.800000 11.240000 12.190000
+ C 12.660000 16.340000 24.750000
+ O 12.830000 17.260000 23.959999
+ N1 12.780000 15.070000 24.360001
+ N2 12.240000 16.490000 26.010000
+ C 1.930000 17.730000 16.620001
+ O 2.120000 16.530001 16.459999
+ N1 2.700000 18.430000 17.450001
+ N2 0.810000 18.250000 16.110001
+ C 21.740000 6.930000 17.670000
+ O 22.110001 5.960000 18.320000
+ N1 22.500000 7.330000 16.650000
+ N2 20.570000 7.560000 17.809999
+ C 8.280000 16.059999 9.420000
+ O 8.030000 15.440000 10.450000
+ N1 9.070000 17.129999 9.360000
+ N2 7.750000 15.550000 8.300000
+ C 20.660000 19.440001 24.520000
+ O 20.059999 19.590000 23.459999
+ N1 20.240000 18.549999 25.410000
+ N2 21.900000 19.910000 24.709999
+ C 23.510000 12.260000 8.290000
+ O 22.940001 12.420000 7.210000
+ N1 24.840000 12.190000 8.380000
+ N2 22.820000 12.040000 9.410000
+ C 23.870001 10.770000 1.910000
+ O 24.240000 10.060000 2.840000
+ N1 23.320000 10.140000 0.870000
+ N2 23.980000 12.100000 1.780000
+ C 20.410000 23.370001 6.600000
+ O 21.090000 23.440001 7.620000
+ N1 19.100000 23.559999 6.500000
+ N2 20.990000 22.969999 5.460000
+ C 20.540001 3.480000 4.840000
+ O 20.040001 4.130000 3.920000
+ N1 21.129999 2.290000 4.710000
+ N2 20.610001 3.970000 6.070000
+ C 6.930000 5.550000 11.700000
+ O 7.940000 6.080000 11.260000
+ N1 6.200000 4.720000 10.950000
+ N2 6.570000 5.560000 12.990000
+ C 7.980000 24.219999 19.260000
+ O 7.550000 23.250000 19.870001
+ N1 8.050000 25.480000 19.700001
+ N2 8.490000 24.100000 18.030001
+ C 15.800000 10.330000 2.490000
+ O 14.940000 10.870000 3.180000
+ N1 16.400000 9.180000 2.800000
+ N2 16.170000 10.930000 1.360000
+ C 12.430000 6.180000 2.090000
+ O 12.790000 5.150000 1.510000
+ N1 11.210000 6.700000 2.200000
+ N2 13.350000 6.860000 2.780000
+ C 19.080000 14.610000 18.719999
+ O 18.790001 13.450000 18.969999
+ N1 19.940001 15.390000 19.389999
+ N2 18.570000 15.230000 17.650000
+ C 22.080000 22.090000 20.629999
+ O 21.700001 21.459999 21.620001
+ N1 21.580000 23.260000 20.230000
+ N2 22.990000 21.500000 19.840000
+ C 19.450001 17.530001 0.200000
+ O 19.830000 18.690001 0.250000
+ N1 18.280001 17.129999 -0.310000
+ N2 20.139999 16.500000 0.700000
+ C 0.850000 11.040000 24.490000
+ O 1.870000 11.660000 24.219999
+ N1 0.870000 10.050000 25.389999
+ N2 -0.280000 11.210000 23.790001
+ C 23.100000 18.500000 15.780000
+ O 23.059999 19.719999 15.620000
+ N1 22.510000 17.889999 16.809999
+ N2 23.959999 17.780001 15.070000
+ C 1.190000 15.080000 8.430000
+ O 0.250000 15.270000 9.210000
+ N1 2.410000 14.680000 8.780000
+ N2 0.990000 15.150000 7.110000
+ C 16.350000 21.520000 10.300000
+ O 16.100000 22.139999 11.330000
+ N1 15.360000 20.879999 9.690000
+ N2 17.570000 21.370001 9.780000
+ C 8.000000 12.520000 6.170000
+ O 8.710000 12.820000 7.120000
+ N1 6.680000 12.750000 6.080000
+ N2 8.550000 12.020000 5.060000
+ C 21.379999 15.370000 22.799999
+ O 21.230000 14.750000 21.750000
+ N1 20.450001 16.200001 23.270000
+ N2 22.490000 15.310000 23.549999
+ C 0.550000 3.090000 13.400000
+ O 1.460000 3.910000 13.350000
+ N1 -0.280000 2.830000 12.380000
+ N2 0.110000 2.540000 14.530000
+ C 12.270000 12.700000 27.590000
+ O 11.980000 13.820000 27.180000
+ N1 13.540000 12.290000 27.580000
+ N2 11.360000 11.880000 28.110001
+ C 19.440001 9.630000 28.520000
+ O 18.950001 9.230000 29.570000
+ N1 19.969999 10.850000 28.379999
+ N2 19.320000 8.870000 27.430000
+ C 23.260000 23.990000 2.990000
+ O 23.120001 24.900000 2.170000
+ N1 22.799999 22.780001 2.680000
+ N2 23.820000 24.209999 4.180000
+ C 10.310000 15.960000 5.340000
+ O 9.650000 16.559999 6.200000
+ N1 11.640000 16.059999 5.290000
+ N2 9.640000 15.220000 4.460000
+ C 24.469999 22.490000 14.460000
+ O 23.370001 22.280001 13.960000
+ N1 25.040001 21.780001 15.430000
+ N2 25.110001 23.610001 14.100000
+ C 8.990000 20.030001 20.129999
+ O 9.310000 20.410000 19.010000
+ N1 9.100000 18.740000 20.459999
+ N2 8.510000 20.850000 21.059999
+ C 0.830000 10.310000 7.430000
+ O 0.970000 9.690000 6.380000
+ N1 1.220000 11.550000 7.750000
+ N2 -0.000000 9.770000 8.310000
+ C 5.360000 6.570000 19.379999
+ O 5.710000 7.750000 19.280001
+ N1 5.760000 5.810000 20.400000
+ N2 4.540000 6.100000 18.440001
+ C 7.700000 7.660000 3.100000
+ O 7.920000 6.740000 3.890000
+ N1 7.210000 8.840000 3.480000
+ N2 8.090000 7.550000 1.830000
+ C 9.170000 3.850000 20.430000
+ O 9.640000 2.710000 20.430000
+ N1 8.320000 4.240000 19.480000
+ N2 9.440000 4.680000 21.430000
+ C 12.530000 7.360000 10.190000
+ O 13.030000 7.130000 9.090000
+ N1 13.160000 7.950000 11.210000
+ N2 11.240000 7.100000 10.360000
+ C 16.070000 2.150000 23.790001
+ O 16.770000 1.810000 22.850000
+ N1 15.720000 3.430000 23.940001
+ N2 15.620000 1.410000 24.809999
+ C 4.070000 2.950000 27.400000
+ O 4.590000 1.950000 27.879999
+ N1 3.170000 2.930000 26.410000
+ N2 4.410000 4.170000 27.820000
+ C 5.390000 25.540001 25.430000
+ O 5.060000 25.059999 24.350000
+ N1 5.270000 26.850000 25.650000
+ N2 5.800000 24.820000 26.480000
+ C 4.570000 18.840000 3.020000
+ O 5.580000 18.480000 3.630000
+ N1 3.430000 18.150000 3.000000
+ N2 4.520000 19.820000 2.110000
+ C 18.830000 24.280001 10.220000
+ O 19.260000 23.320000 10.840000
+ N1 19.660000 25.180000 9.680000
+ N2 17.559999 24.480000 9.840000
+ C 12.330000 2.660000 22.160000
+ O 12.030000 3.810000 22.490000
+ N1 12.590000 1.670000 23.020000
+ N2 12.630000 2.370000 20.889999
+ C 18.000000 1.960000 2.040000
+ O 17.840000 1.550000 3.180000
+ N1 17.590000 1.290000 0.960000
+ N2 18.730000 3.050000 1.780000
+ C 2.070000 21.610001 5.080000
+ O 2.340000 22.760000 4.730000
+ N1 1.760000 20.690001 4.170000
+ N2 2.020000 21.250000 6.360000
+ C 9.650000 8.560000 13.650000
+ O 10.400000 8.600000 12.680000
+ N1 10.130000 8.610000 14.890000
+ N2 8.350000 8.250000 13.560000
+ C 13.670000 11.070000 24.180000
+ O 13.760000 12.160000 24.740000
+ N1 12.690000 10.220000 24.490000
+ N2 14.510000 10.640000 23.230000
+ C 4.740000 9.350000 5.830000
+ O 5.850000 8.830000 5.840000
+ N1 3.680000 8.760000 5.290000
+ N2 4.490000 10.520000 6.440000
+ C 16.410000 17.670000 24.530001
+ O 17.549999 17.820000 24.990000
+ N1 15.320000 18.150000 25.120001
+ N2 16.240000 17.129999 23.320000
+ C 16.610001 18.870001 7.200000
+ O 16.690001 17.780001 7.780000
+ N1 17.700001 19.629999 7.110000
+ N2 15.480000 19.389999 6.740000
+ C 6.940000 12.300000 20.200001
+ O 6.220000 12.900000 20.980000
+ N1 8.030000 11.610000 20.549999
+ N2 6.820000 12.440000 18.870001
+ C 17.860001 0.430000 6.750000
+ O 18.059999 0.250000 7.950000
+ N1 16.770000 0.080000 6.070000
+ N2 18.830000 1.000000 6.030000
+ C 8.250000 4.870000 16.309999
+ O 9.350000 5.260000 15.940000
+ N1 7.870000 3.590000 16.260000
+ N2 7.270000 5.710000 16.650000
+ C 6.290000 5.280000 7.160000
+ O 6.410000 5.050000 8.360000
+ N1 7.240000 5.840000 6.420000
+ N2 5.150000 5.190000 6.470000
+ C 9.410000 18.110001 12.850000
+ O 9.940000 18.209999 11.750000
+ N1 9.760000 18.730000 13.980000
+ N2 8.340000 17.320000 12.960000
+ C 11.760000 22.770000 19.889999
+ O 12.470000 23.690001 20.299999
+ N1 10.960000 22.830000 18.820000
+ N2 11.900000 21.520000 20.330000
+ C 9.640000 22.320000 11.350000
+ O 9.970000 22.260000 12.530000
+ N1 9.920000 21.450001 10.390000
+ N2 8.920000 23.389999 10.960000
+ C 0.710000 22.799999 22.020000
+ O -0.140000 23.280001 21.280001
+ N1 1.590000 23.639999 22.559999
+ N2 0.720000 21.510000 22.370001
+ C 10.980000 25.620001 1.080000
+ O 10.540000 26.770000 1.030000
+ N1 10.530000 24.719999 1.950000
+ N2 11.860000 25.260000 0.140000
+ C 9.100000 3.140000 9.680000
+ O 8.300000 2.850000 10.560000
+ N1 9.370000 4.420000 9.410000
+ N2 9.810000 2.250000 8.970000
+ C 20.309999 6.250000 8.510000
+ O 19.580000 7.200000 8.760000
+ N1 20.030001 4.990000 8.880000
+ N2 21.530001 6.300000 7.980000
+ C 6.760000 2.230000 4.850000
+ O 6.980000 1.150000 4.310000
+ N1 5.750000 3.020000 4.470000
+ N2 7.480000 2.710000 5.860000
+ C 17.660000 22.139999 14.380000
+ O 18.420000 21.900000 15.320000
+ N1 17.790001 23.200001 13.580000
+ N2 16.610001 21.330000 14.200000
+ C 13.110000 20.379999 12.370000
+ O 12.940000 20.389999 11.150000
+ N1 14.020000 19.610001 12.970000
+ N2 12.420000 21.150000 13.210000
+ C 20.400000 12.020000 3.130000
+ O 20.700001 12.650000 2.120000
+ N1 19.980000 10.750000 3.170000
+ N2 20.670000 12.530000 4.340000
+ C 25.190001 8.710000 20.600000
+ O 25.889999 7.730000 20.850000
+ N1 23.860001 8.620000 20.490000
+ N2 25.650000 9.960000 20.580000
+ C 17.610001 24.370001 18.290001
+ O 17.639999 25.520000 18.719999
+ N1 17.459999 24.020000 17.010000
+ N2 17.930000 23.379999 19.129999
+ C 4.340000 14.430000 12.240000
+ O 3.390000 14.600000 11.480000
+ N1 3.990000 14.070000 13.480000
+ N2 5.610000 14.290000 11.860000
+ C 12.880000 6.590000 15.300000
+ O 12.780000 7.790000 15.550000
+ N1 13.930000 5.870000 15.700000
+ N2 11.840000 5.960000 14.770000
+ C 2.950000 4.200000 9.860000
+ O 3.160000 4.360000 8.660000
+ N1 2.260000 4.900000 10.760000
+ N2 3.400000 3.050000 10.360000
+ C 4.710000 6.330000 2.710000
+ O 4.350000 6.090000 3.860000
+ N1 4.320000 7.420000 2.040000
+ N2 5.530000 5.480000 2.090000
+ C 5.000000 23.040001 12.080000
+ O 5.150000 23.580000 10.990000
+ N1 4.990000 21.740000 12.380000
+ N2 4.710000 23.830000 13.110000
+ C 24.190001 13.220000 21.650000
+ O 23.379999 12.500000 22.230000
+ N1 24.190001 13.450000 20.340000
+ N2 25.120001 13.900000 22.330000
+ C 4.710000 25.120001 20.340000
+ O 4.690000 24.830000 19.139999
+ N1 5.250000 24.250000 21.200001
+ N2 4.150000 26.230000 20.809999
+ C 20.350000 11.870000 12.440000
+ O 20.629999 11.280000 11.400000
+ N1 19.120001 12.360000 12.620000
+ N2 21.280001 12.000000 13.380000
+ C 12.400000 15.300000 15.810000
+ O 11.540000 14.430000 15.970000
+ N1 13.700000 15.050000 15.640000
+ N2 12.070000 16.590000 15.730000
+ C 25.309999 18.610001 23.160000
+ O 25.430000 18.540001 24.379999
+ N1 25.559999 17.590000 22.330000
+ N2 24.930000 19.750000 22.570000
+ C 20.459999 20.200001 12.910000
+ O 19.629999 19.860001 12.060000
+ N1 20.760000 21.490000 12.990000
+ N2 21.139999 19.330000 13.660000
+ C 12.750000 12.350000 21.110001
+ O 12.360000 13.300000 21.790001
+ N1 13.920000 12.400000 20.469999
+ N2 12.140000 11.160000 21.049999
+ C 9.990000 0.350000 4.550000
+ O 9.310000 -0.620000 4.240000
+ N1 10.900000 0.910000 3.760000
+ N2 9.930000 0.860000 5.780000
+ C 9.750000 12.190000 10.990000
+ O 9.700000 12.610000 12.140000
+ N1 10.240000 11.000000 10.640000
+ N2 9.060000 12.850000 10.060000
+ C 15.300000 15.370000 5.270000
+ O 15.860000 16.240000 4.600000
+ N1 14.590000 14.400000 4.680000
+ N2 15.330000 15.440000 6.600000
+ C 13.190000 17.230000 8.360000
+ O 13.040000 17.559999 7.180000
+ N1 12.110000 16.900000 9.070000
+ N2 14.320000 17.230000 9.060000
+ C 16.180000 22.760000 5.160000
+ O 16.590000 21.690001 5.600000
+ N1 15.770000 23.799999 5.880000
+ N2 16.090000 22.959999 3.840000
+ C 8.990000 15.630000 26.230000
+ O 9.020000 14.860000 25.280001
+ N1 9.620000 15.450000 27.389999
+ N2 8.200000 16.700001 26.230000
+ C 0.480000 20.170000 19.340000
+ O 0.590000 19.250000 20.150000
+ N1 1.540000 20.959999 19.129999
+ N2 -0.680000 20.469999 18.770000
+ C 0.490000 8.230000 2.800000
+ O 1.560000 7.620000 2.800000
+ N1 -0.410000 8.190000 1.820000
+ N2 0.010000 8.790000 3.920000
+ C 17.400000 6.060000 0.250000
+ O 17.959999 6.170000 -0.840000
+ N1 17.719999 6.740000 1.350000
+ N2 16.430000 5.160000 0.420000
+ C 21.469999 24.330000 25.070000
+ O 22.030001 24.540001 26.139999
+ N1 20.780001 23.190001 24.940001
+ N2 21.549999 25.139999 24.010000
+ C 9.180000 15.140000 21.790001
+ O 9.040000 15.290000 20.570000
+ N1 10.040000 15.880000 22.490000
+ N2 8.370000 14.380000 22.520000
+ C 1.520000 21.240000 14.920000
+ O 1.510000 21.000000 16.129999
+ N1 1.510000 22.510000 14.520000
+ N2 1.470000 20.290001 13.990000
+ C 20.219999 14.870000 26.280001
+ O 21.010000 15.790000 26.480000
+ N1 20.370001 13.640000 26.780001
+ N2 18.940001 15.010000 25.959999
+ C 26.450001 3.910000 24.920000
+ O 26.530001 5.120000 24.719999
+ N1 26.379999 3.410000 26.160000
+ N2 26.320000 3.050000 23.910000
+ C 1.210000 6.840000 27.830000
+ O 0.320000 6.260000 28.440001
+ N1 1.320000 6.880000 26.500000
+ N2 2.090000 7.610000 28.469999
+ C 14.410000 26.510000 18.480000
+ O 14.670000 27.340000 17.610001
+ N1 14.020000 25.250000 18.250000
+ N2 14.560000 26.780001 19.780001
+ C 8.170000 21.299999 15.760000
+ O 8.930000 22.160000 16.180000
+ N1 7.520000 21.240000 14.600000
+ N2 7.810000 20.290001 16.559999
+ C 12.310000 20.340000 16.559999
+ O 12.940000 19.770000 15.670000
+ N1 11.510000 19.760000 17.459999
+ N2 12.410000 21.660000 16.780001
+ C 17.049999 20.840000 27.110001
+ O 16.260000 20.950001 26.180000
+ N1 17.000000 21.520000 28.260000
+ N2 17.930000 19.830000 27.110001
+ C 19.150000 26.139999 21.799999
+ O 19.650000 25.020000 21.690001
+ N1 18.709999 26.809999 20.730000
+ N2 18.980000 26.750000 22.969999
+ C 10.280000 19.750000 25.240000
+ O 11.210000 19.959999 26.030001
+ N1 9.080000 20.290001 25.469999
+ N2 10.390000 19.010000 24.139999
+ C 23.830000 23.190001 10.100000
+ O 24.650000 23.410000 9.210000
+ N1 24.209999 22.809999 11.330000
+ N2 22.510000 23.309999 9.940000
+ C 21.530001 10.790000 24.309999
+ O 20.750000 10.220000 25.070000
+ N1 22.490000 10.110000 23.680000
+ N2 21.389999 12.100000 24.120001
+ C 4.290000 14.080000 16.830000
+ O 5.050000 13.110000 16.850000
+ N1 4.680000 15.350000 16.930000
+ N2 2.970000 13.880000 16.889999
+ C 9.050000 4.040000 1.270000
+ O 9.070000 5.180000 0.810000
+ N1 8.280000 3.760000 2.320000
+ N2 9.790000 3.040000 0.800000
+ C 26.180000 16.209999 19.170000
+ O 25.540001 15.780000 20.129999
+ N1 27.389999 15.750000 18.850000
+ N2 25.780001 17.190001 18.360001
+ C 17.690001 14.500000 2.220000
+ O 16.469999 14.380000 2.240000
+ N1 18.450001 13.900000 1.290000
+ N2 18.410000 14.920000 3.260000
+ C 2.460000 17.480000 22.969999
+ O 3.070000 16.930000 23.889999
+ N1 2.080000 16.870001 21.840000
+ N2 2.130000 18.770000 23.080000
+ C 1.400000 8.390000 11.840000
+ O 2.260000 9.180000 12.210000
+ N1 1.060000 8.170000 10.570000
+ N2 0.540000 7.820000 12.690000
+ C 13.690000 18.790001 28.219999
+ O 14.800000 18.379999 28.559999
+ N1 12.540000 18.200001 28.549999
+ N2 13.560000 19.709999 27.270000
+ C 19.680000 3.930000 22.379999
+ O 20.209999 4.030000 23.490000
+ N1 20.219999 3.000000 21.590000
+ N2 18.660000 4.680000 21.969999
+ C 7.360000 15.340000 2.090000
+ O 8.380000 14.860000 1.610000
+ N1 6.980000 16.520000 1.580000
+ N2 6.580000 14.740000 3.000000
+ C 6.480000 18.290001 23.389999
+ O 7.460000 18.910000 22.969999
+ N1 6.560000 16.959999 23.549999
+ N2 5.320000 18.820000 23.760000
+ C 6.820000 0.260000 1.030000
+ O 6.730000 0.050000 -0.180000
+ N1 7.780000 -0.220000 1.820000
+ N2 5.900000 0.990000 1.650000
+ C 25.120001 13.120000 4.900000
+ O 25.459999 13.500000 3.790000
+ N1 24.870001 14.050000 5.830000
+ N2 24.700001 11.870000 5.120000
+ C 1.810000 25.850000 13.900000
+ O 2.810000 25.670000 14.590000
+ N1 0.570000 25.799999 14.410000
+ N2 1.940000 26.270000 12.640000
+ C 5.000000 20.709999 8.290000
+ O 5.090000 19.629999 7.710000
+ N1 4.130000 21.049999 9.240000
+ N2 5.820000 21.730000 8.020000
+ C 3.570000 24.360001 7.780000
+ O 2.700000 23.600000 8.200000
+ N1 4.360000 24.930000 8.690000
+ N2 3.800000 24.559999 6.480000
+ C 26.379999 14.470000 0.860000
+ O 25.280001 14.840000 1.280000
+ N1 26.790001 14.800000 -0.370000
+ N2 27.230000 13.790000 1.640000
+ C 9.810000 11.730000 23.930000
+ O 10.140000 10.890000 23.100000
+ N1 8.570000 11.870000 24.400000
+ N2 10.680000 12.630000 24.389999
+ C 2.320000 4.230000 19.590000
+ O 3.030000 4.160000 20.590000
+ N1 1.050000 4.660000 19.650000
+ N2 2.760000 3.740000 18.420000
+ C 5.950000 9.100000 23.129999
+ O 6.950000 9.750000 22.840000
+ N1 4.840000 9.670000 23.600000
+ N2 5.880000 7.770000 23.040001
+ C 23.709999 3.360000 8.310000
+ O 22.559999 3.510000 7.930000
+ N1 24.760000 3.510000 7.500000
+ N2 24.030001 2.960000 9.550000
+ C 1.320000 10.920000 0.040000
+ O 2.050000 10.770000 1.020000
+ N1 0.340000 10.090000 -0.300000
+ N2 1.520000 11.960000 -0.770000
+ C 5.060000 20.549999 20.160000
+ O 5.340000 21.480000 20.910000
+ N1 3.960000 19.860001 20.450001
+ N2 5.890000 20.139999 19.190001
+ C 15.200000 4.020000 3.950000
+ O 15.780000 4.710000 3.110000
+ N1 13.900000 4.150000 4.220000
+ N2 15.790000 3.070000 4.690000
+ C 15.660000 4.890000 12.270000
+ O 16.580000 5.610000 11.900000
+ N1 15.740000 3.590000 12.560000
+ N2 14.460000 5.370000 12.610000
+1200
+ generated by VMD
+ C 9.600000 9.780001 7.020000
+ O 8.800000 10.670000 7.320001
+ N1 10.160000 9.030001 7.960001
+ N2 9.730000 9.260000 5.790000
+ C 0.780000 0.140000 18.630001
+ O 0.370000 26.680002 17.490002
+ N1 0.930000 25.790003 19.420002
+ N2 1.200000 1.340000 19.020000
+ C 17.070002 16.470001 6.020000
+ O 18.200001 16.890001 6.280000
+ N1 16.950001 15.500001 5.110001
+ N2 15.960001 16.990002 6.550000
+ C 4.600000 14.470000 3.310000
+ O 4.860000 13.300000 3.540000
+ N1 3.330000 14.870001 3.410000
+ N2 5.560000 15.360001 3.030000
+ C 25.030001 17.690001 22.210003
+ O 26.220001 17.830002 22.500000
+ N1 24.170000 18.620001 22.640001
+ N2 24.670000 16.590000 21.550003
+ C 7.540000 2.270000 21.410000
+ O 8.190001 1.980000 20.410002
+ N1 7.220001 3.520000 21.750002
+ N2 7.020000 1.340000 22.220001
+ C 24.310001 20.810001 2.660000
+ O 25.500002 21.110001 2.730000
+ N1 23.440001 21.440001 3.450000
+ N2 23.720001 19.990002 1.780000
+ C 5.590000 17.300001 28.290003
+ O 5.960000 18.470001 28.310001
+ N1 4.750000 17.100000 27.270002
+ N2 6.100000 16.370001 0.460000
+ C 12.820001 7.900000 3.400000
+ O 11.810001 7.490000 3.960000
+ N1 13.010001 7.770000 2.080000
+ N2 13.840000 8.480000 4.030000
+ C 8.010000 11.980000 0.720000
+ O 9.220000 12.180000 0.660000
+ N1 7.250000 12.580000 1.640000
+ N2 7.450001 11.410000 28.290003
+ C 0.990000 19.290001 17.520000
+ O 26.680002 19.810001 17.970001
+ N1 1.760000 20.010002 16.710001
+ N2 1.360000 18.020000 17.740000
+ C 19.200001 6.500000 10.910001
+ O 20.300003 7.030000 10.760001
+ N1 18.260000 6.820001 11.790000
+ N2 18.750002 5.670000 9.970000
+ C 20.970001 17.030001 9.010000
+ O 20.590000 16.020000 8.440001
+ N1 22.200001 17.550001 8.990001
+ N2 20.060001 17.640001 9.770000
+ C 4.710000 9.810000 3.390000
+ O 5.020000 8.640000 3.180000
+ N1 5.680000 10.720000 3.270000
+ N2 3.520000 10.240001 3.800000
+ C 23.530003 14.760000 6.250000
+ O 23.410000 15.900001 6.700000
+ N1 23.090000 14.410001 5.040000
+ N2 24.150002 13.750001 6.870000
+ C 24.620001 10.910001 22.190001
+ O 25.540001 10.500001 22.889999
+ N1 23.810001 10.130000 21.470001
+ N2 24.170000 12.160001 22.330000
+ C 17.960001 7.970000 7.750000
+ O 17.530001 6.820001 7.780001
+ N1 18.580000 8.510000 6.700000
+ N2 17.650002 8.860001 8.700001
+ C 4.750000 14.400001 13.640001
+ O 5.310000 14.660001 12.580000
+ N1 3.770000 13.500000 13.800001
+ N2 5.120000 14.910001 14.810000
+ C 4.190001 3.220000 0.840000
+ O 3.630000 4.300000 0.690000
+ N1 5.520000 3.190000 0.900000
+ N2 3.470000 2.090000 0.940000
+ C 20.930002 23.650000 18.420002
+ O 21.410000 23.640001 19.550001
+ N1 21.330002 24.380001 17.380001
+ N2 19.850002 22.959999 18.050001
+ C 17.730001 11.640000 25.560001
+ O 16.890001 10.950001 24.990002
+ N1 19.050001 11.590000 25.389999
+ N2 17.270000 12.680000 26.260002
+ C 2.620000 22.840002 15.270000
+ O 3.120000 22.660000 16.380001
+ N1 3.330000 22.610001 14.160000
+ N2 1.410000 23.390003 15.200001
+ C 12.510000 3.110000 21.900002
+ O 13.220000 2.110000 21.880001
+ N1 12.820001 4.260000 21.290001
+ N2 11.300000 3.000000 22.460001
+ C 13.950001 26.500000 25.900002
+ O 13.040000 25.770000 26.270000
+ N1 15.150002 26.490002 26.490002
+ N2 13.640001 0.770000 25.040001
+ C 1.340000 8.040000 1.930000
+ O 1.200000 8.640000 2.990000
+ N1 2.500000 7.960001 1.270000
+ N2 0.350000 7.510000 1.200000
+ C 6.380000 11.060000 9.960001
+ O 5.670000 11.320001 9.000000
+ N1 7.330000 10.130000 9.850000
+ N2 6.270000 11.850000 11.030001
+ C 6.150000 21.490002 16.390001
+ O 5.880000 21.709999 15.210000
+ N1 5.200000 21.330002 17.320002
+ N2 7.420001 21.400002 16.770000
+ C 9.800000 1.180000 12.940001
+ O 9.370001 1.050000 14.090000
+ N1 10.370001 2.350000 12.610001
+ N2 9.990001 0.190000 12.070000
+ C 10.360001 16.490000 7.970000
+ O 10.370001 17.050001 6.880000
+ N1 10.830001 17.080000 9.070001
+ N2 9.880000 15.250001 8.100000
+ C 20.490000 12.170000 14.280001
+ O 20.889999 11.010000 14.160000
+ N1 19.260002 12.500000 14.650001
+ N2 21.360001 13.150001 14.040001
+ C 7.880001 3.870000 8.910000
+ O 8.260000 3.170000 9.840000
+ N1 7.900000 5.190001 8.710001
+ N2 7.510000 3.250000 7.780001
+ C 7.000000 14.380001 18.200001
+ O 6.570000 13.370000 17.640001
+ N1 6.710000 14.640001 19.470001
+ N2 7.740001 15.300001 17.560001
+ C 9.070001 23.970001 3.640000
+ O 8.220000 23.080002 3.500000
+ N1 10.000000 24.100000 2.690000
+ N2 9.010000 24.830000 4.660000
+ C 9.240000 10.880001 24.870003
+ O 10.160000 11.150000 25.630001
+ N1 8.380001 9.890000 25.130001
+ N2 9.090000 11.400002 23.650000
+ C 4.270000 4.870000 9.250001
+ O 4.220000 3.640000 9.260000
+ N1 4.550000 5.710001 10.240001
+ N2 4.070000 5.480000 8.080000
+ C 25.910000 0.360000 22.340002
+ O 0.180000 1.030000 21.970001
+ N1 25.950001 25.790003 22.670002
+ N2 24.730000 0.990000 22.369999
+ C 22.690001 0.300000 26.700001
+ O 21.530001 0.610000 26.950001
+ N1 23.800001 0.520000 27.410002
+ N2 22.880001 26.300001 25.590000
+ C 1.090000 7.310000 16.910002
+ O 0.930000 8.220000 16.110001
+ N1 26.690002 6.770000 17.450001
+ N2 2.200000 6.650000 17.230000
+ C 20.080002 9.040001 19.810001
+ O 19.980001 8.470000 18.720001
+ N1 20.380001 8.540000 21.010000
+ N2 19.600000 10.280000 19.900002
+ C 2.070000 20.590000 9.240000
+ O 3.140000 21.150000 9.000000
+ N1 1.360000 19.800001 8.420001
+ N2 1.570000 20.880001 10.440001
+ C 11.830001 5.630000 12.900001
+ O 12.730000 4.900000 13.320000
+ N1 11.820001 6.100000 11.650001
+ N2 10.790000 5.890000 13.690001
+ C 5.100000 3.640000 5.270000
+ O 5.910000 4.500000 5.600000
+ N1 5.040000 3.160000 4.030000
+ N2 4.360000 2.910000 6.100000
+ C 9.870001 5.050000 19.730000
+ O 8.830000 5.510000 20.210001
+ N1 10.920000 5.860000 19.590000
+ N2 9.860001 3.850000 19.160002
+ C 13.860001 1.010000 1.430000
+ O 13.240002 2.060000 1.550000
+ N1 13.790001 0.210000 0.370000
+ N2 14.690001 0.490000 2.340000
+ C 4.120000 4.930000 14.040001
+ O 5.270000 5.250000 13.750001
+ N1 3.670000 3.670000 14.020000
+ N2 3.220000 5.810000 14.490002
+ C 20.020000 22.630001 6.700000
+ O 20.140001 23.140001 7.810000
+ N1 18.930000 21.960001 6.320000
+ N2 21.049999 22.610001 5.850000
+ C 2.360000 0.160000 4.590000
+ O 2.980000 25.820000 4.720000
+ N1 2.080000 0.950000 5.630000
+ N2 2.030000 0.700000 3.420000
+ C 16.840002 19.690001 3.050000
+ O 16.720001 18.470001 3.210000
+ N1 17.060001 20.260000 1.860000
+ N2 16.860001 20.440002 4.150000
+ C 24.280003 17.310001 26.460001
+ O 25.370003 16.770000 26.670000
+ N1 23.360003 16.800001 25.640001
+ N2 23.910000 18.400000 27.140003
+ C 7.340000 23.240002 25.520000
+ O 8.040000 24.220001 25.270002
+ N1 7.050000 22.320002 24.610003
+ N2 6.900001 22.940002 26.750002
+ C 6.160001 8.180000 6.590000
+ O 6.460000 7.710000 7.690001
+ N1 5.410000 7.470000 5.740000
+ N2 6.490001 9.430000 6.270000
+ C 21.090002 17.330000 19.990002
+ O 21.930000 17.500002 20.870001
+ N1 20.920000 16.150002 19.390001
+ N2 20.389999 18.380001 19.560001
+ C 23.080002 24.860001 7.920001
+ O 22.910002 26.049999 8.180000
+ N1 22.910002 23.910000 8.840000
+ N2 23.500002 24.610003 6.680000
+ C 9.760000 14.830000 26.970001
+ O 8.990001 15.570001 27.590000
+ N1 9.490001 13.530001 26.920002
+ N2 10.790000 15.210000 26.210001
+ C 9.660000 19.980001 4.590000
+ O 9.540001 20.570002 5.660000
+ N1 9.670001 18.640001 4.610000
+ N2 9.680000 20.520000 3.370000
+ C 20.720001 2.270000 11.140001
+ O 19.740002 1.930000 11.800001
+ N1 20.750000 3.440000 10.510000
+ N2 21.900002 1.660000 11.180000
+ C 6.520000 22.970001 6.400001
+ O 7.400000 23.790001 6.660000
+ N1 5.470000 22.970001 7.220001
+ N2 6.660000 22.070000 5.430000
+ C 5.750000 26.000002 27.180002
+ O 6.590000 0.160000 27.030001
+ N1 5.120000 25.670002 28.310001
+ N2 5.290000 25.410002 26.070002
+ C 16.960001 12.090001 5.070000
+ O 17.650002 12.750001 4.300000
+ N1 17.180000 10.800000 5.320000
+ N2 16.040001 12.610001 5.900001
+ C 18.810001 2.100000 26.210001
+ O 18.430000 0.940000 26.090002
+ N1 19.630001 2.550000 27.160000
+ N2 18.260000 2.950000 25.350000
+ C 16.080000 2.990000 11.840000
+ O 16.460001 4.110000 11.500001
+ N1 14.800000 2.690000 12.070000
+ N2 17.010000 2.040000 11.980000
+ C 25.650002 24.530001 3.960000
+ O 25.200003 24.570000 2.820000
+ N1 26.170002 23.350000 4.320000
+ N2 25.500002 25.490000 4.880000
+ C 9.230000 12.630000 4.870000
+ O 9.450001 13.320000 5.860000
+ N1 10.040001 12.650002 3.810000
+ N2 8.270000 11.710000 4.750000
+ C 25.200003 10.930000 4.450000
+ O 24.300001 11.640000 4.890000
+ N1 25.110001 10.270000 3.290000
+ N2 26.350002 10.750000 5.100000
+ C 13.390001 10.350000 7.210000
+ O 14.580001 10.240001 6.930000
+ N1 12.630000 10.960001 6.290000
+ N2 12.980001 9.770000 8.340000
+ C 0.790000 4.560000 23.210001
+ O 1.370000 5.460000 23.810001
+ N1 1.490000 3.540000 22.710001
+ N2 26.150000 4.500000 23.150002
+ C 0.880000 23.900002 7.550001
+ O 26.639999 23.110001 7.480000
+ N1 0.730000 25.220001 7.380000
+ N2 2.140000 23.510000 7.760000
+ C 0.810000 3.620000 7.610001
+ O 0.980000 4.800000 7.310000
+ N1 26.530001 2.910000 7.050000
+ N2 1.600000 2.960000 8.460000
+ C 2.950000 18.190001 14.490002
+ O 2.080000 18.640001 13.740001
+ N1 4.020000 18.860001 14.910001
+ N2 2.930000 16.980001 15.060000
+ C 5.090000 25.220001 18.430000
+ O 5.400000 26.049999 19.290001
+ N1 5.840001 24.200001 18.010002
+ N2 3.900000 25.330002 17.840000
+ C 20.889999 19.560001 24.670000
+ O 21.910002 19.590000 25.360001
+ N1 20.830002 19.230001 23.380001
+ N2 19.720001 19.940001 25.190001
+ C 16.320002 10.810001 16.670000
+ O 16.230000 11.990000 16.320002
+ N1 15.250001 10.100000 17.050001
+ N2 17.470001 10.190001 16.930000
+ C 12.500000 17.490002 22.340002
+ O 11.510000 17.930000 21.750002
+ N1 12.450000 17.250000 23.650000
+ N2 13.620001 17.200001 21.680002
+ C 24.820002 5.250000 3.690000
+ O 25.140001 6.330000 3.190000
+ N1 23.530003 4.910000 3.710000
+ N2 25.730001 4.410000 4.190001
+ C 12.890000 14.840001 5.730000
+ O 14.090000 14.760000 5.490000
+ N1 12.360001 14.260001 6.810000
+ N2 12.050000 15.460001 4.900000
+ C 0.390000 11.290001 19.390001
+ O 1.160000 11.430000 20.330000
+ N1 0.680000 10.440001 18.390001
+ N2 26.000002 12.020000 19.100000
+ C 8.490001 19.760000 9.420000
+ O 8.480000 19.720001 10.650001
+ N1 7.690001 19.060001 8.610001
+ N2 9.470000 20.459999 8.840000
+ C 1.990000 25.190001 1.030000
+ O 1.780000 26.320002 0.610000
+ N1 1.770000 24.660000 2.240000
+ N2 2.590000 24.300001 0.240000
+ C 5.920000 25.830002 2.780000
+ O 5.120000 26.639999 2.310000
+ N1 7.110000 25.590000 2.230000
+ N2 5.710001 25.140001 3.900000
+ C 10.360001 21.000002 15.270000
+ O 9.980000 20.150002 16.070002
+ N1 11.440001 21.790001 15.230001
+ N2 9.540001 21.310001 14.260001
+ C 6.850000 5.750000 2.550000
+ O 7.600000 4.880000 2.120000
+ N1 7.360001 6.900001 3.020000
+ N2 5.530000 5.830000 2.400000
+ C 22.440002 13.180000 18.540001
+ O 22.920000 13.870001 19.440001
+ N1 22.090000 11.910001 18.760000
+ N2 21.950001 13.680000 17.410000
+ C 26.270000 21.260002 22.920000
+ O 25.670002 20.630001 23.780001
+ N1 26.220001 22.600000 22.900002
+ N2 0.300000 20.600002 22.020000
+ C 6.770000 25.640001 14.730000
+ O 7.290000 25.490000 13.630000
+ N1 7.180000 26.600000 15.570001
+ N2 5.730000 24.990002 15.250001
+ C 15.990001 20.150002 13.080001
+ O 16.170002 21.150000 12.390001
+ N1 14.800000 19.810001 13.580000
+ N2 16.880001 19.210001 13.390001
+ C 17.700001 10.410000 11.870001
+ O 16.940001 11.100000 11.180000
+ N1 17.310001 9.690001 12.920000
+ N2 19.000000 10.380001 11.560000
+ C 13.650000 9.690001 24.120003
+ O 13.830000 9.400001 25.300003
+ N1 12.970000 8.870000 23.310001
+ N2 14.250001 10.730000 23.549999
+ C 11.870001 9.350000 20.180000
+ O 11.400002 8.350000 20.740002
+ N1 12.460001 9.340000 18.980001
+ N2 11.840000 10.470000 20.900002
+ C 16.530001 16.580002 20.710001
+ O 16.150002 15.700001 19.950001
+ N1 17.120001 17.680000 20.260000
+ N2 16.440001 16.580002 22.040001
+ C 13.940001 16.800001 1.970000
+ O 12.780001 16.390001 1.990000
+ N1 14.590001 17.190001 0.870000
+ N2 14.740001 16.660002 3.020000
+ C 20.470001 20.090000 0.340000
+ O 20.210001 21.240002 28.640001
+ N1 21.030003 19.190002 28.170002
+ N2 20.300003 19.630001 1.580000
+ C 25.920000 20.970001 14.240000
+ O 24.930000 21.700001 14.210001
+ N1 25.840000 19.780001 14.850000
+ N2 0.340000 21.070002 13.520001
+ C 16.500000 4.650001 27.780001
+ O 17.730001 4.750000 27.720001
+ N1 15.750000 5.710001 28.090000
+ N2 15.790001 3.540000 27.560001
+ C 25.230000 11.600000 9.370001
+ O 24.850002 12.740001 9.640000
+ N1 25.020000 10.550001 10.170001
+ N2 25.700001 11.260000 8.170000
+ C 21.130001 13.200001 22.180002
+ O 21.310001 12.240001 21.440001
+ N1 20.300003 13.240002 23.220001
+ N2 21.880001 14.300001 22.139999
+ C 18.350000 25.900002 15.710001
+ O 19.530001 26.230001 15.790001
+ N1 17.710001 25.590000 16.840002
+ N2 17.610001 25.820000 14.600000
+ C 15.300001 9.130000 28.240002
+ O 15.600000 8.420001 0.550000
+ N1 16.049999 9.180000 27.130001
+ N2 14.320001 10.030001 28.330002
+ C 4.240000 26.470001 8.060000
+ O 3.020000 26.590002 8.050001
+ N1 4.810000 25.690001 7.140000
+ N2 4.960000 0.390000 8.990001
+ C 14.550000 25.380001 12.490001
+ O 15.170001 26.410000 12.730000
+ N1 13.380001 25.430002 11.840000
+ N2 15.070001 24.160002 12.630000
+ C 22.650002 16.530001 1.690000
+ O 21.730001 17.180000 1.200000
+ N1 23.460003 15.790001 0.930000
+ N2 23.230001 16.800001 2.870000
+ C 4.270000 24.490002 10.860001
+ O 5.230000 24.200001 10.150002
+ N1 3.180000 23.720001 10.970000
+ N2 4.170000 25.530003 11.690001
+ C 26.160002 23.890001 11.700001
+ O 0.210000 23.680000 12.650002
+ N1 26.460001 23.549999 10.450001
+ N2 24.970001 24.470001 11.870001
+ C 5.450000 20.900002 11.660000
+ O 4.550000 20.270002 12.210001
+ N1 5.700001 20.710001 10.360001
+ N2 6.240000 21.800001 12.250000
+ C 20.770000 11.170001 3.790000
+ O 21.700001 10.520000 3.310000
+ N1 20.120001 12.040001 3.020000
+ N2 20.620001 11.140001 5.120000
+ C 20.930002 18.410000 5.100000
+ O 21.920002 18.890001 4.570000
+ N1 21.020000 17.480000 6.060000
+ N2 19.700001 18.890001 4.890000
+ C 15.990001 7.980000 20.330000
+ O 16.260000 8.600000 19.300001
+ N1 14.760000 7.740001 20.770000
+ N2 17.000000 7.710000 21.150000
+ C 21.330002 5.870000 7.420001
+ O 21.030003 4.700000 7.640000
+ N1 20.970001 6.440001 6.270000
+ N2 21.950001 6.640000 8.330001
+ C 23.480000 6.650000 16.500000
+ O 24.030001 7.170000 17.460001
+ N1 23.410000 7.030000 15.220001
+ N2 22.850000 5.520000 16.820000
+ C 19.610001 7.710000 15.520000
+ O 19.250000 7.640000 14.350000
+ N1 20.190001 8.820001 15.970001
+ N2 19.410002 6.820001 16.490000
+ C 19.220001 12.700001 7.820001
+ O 18.850000 11.560000 8.060000
+ N1 18.300001 13.680000 7.790000
+ N2 20.450001 13.120001 7.520000
+ C 8.190001 8.840000 19.860001
+ O 7.750000 9.980000 19.780001
+ N1 7.860000 8.150001 20.950001
+ N2 8.900001 8.390000 18.820002
+ C 12.890000 20.170002 2.030000
+ O 12.080001 19.250000 1.930000
+ N1 13.140000 20.700001 3.220000
+ N2 13.580000 20.630001 0.980000
+ C 11.940001 3.470000 9.480000
+ O 12.930001 3.220000 10.170001
+ N1 10.850000 4.110000 9.900001
+ N2 11.840000 3.130000 8.190001
+ C 2.580000 8.220000 9.090000
+ O 2.870000 8.350000 10.280000
+ N1 1.400000 7.820001 8.620001
+ N2 3.470000 8.470000 8.130000
+ C 20.280001 15.290001 3.560000
+ O 21.060001 14.680000 2.820000
+ N1 19.940001 14.900002 4.790000
+ N2 19.840000 16.460001 3.100000
+ C 21.680002 3.150000 18.410000
+ O 22.430000 2.780000 17.510000
+ N1 20.459999 3.660000 18.240002
+ N2 22.110003 3.330000 19.660000
+ C 21.410000 10.110001 23.800001
+ O 20.290001 10.130000 23.300001
+ N1 21.930000 11.080000 24.550001
+ N2 22.150002 9.000000 23.720001
+ C 5.470000 19.610001 24.770002
+ O 6.650000 19.440001 24.470001
+ N1 4.450000 19.260002 23.970001
+ N2 5.210000 20.140001 25.960003
+ C 4.340000 16.830002 10.050000
+ O 4.650001 17.570002 9.120001
+ N1 4.450000 15.500001 10.030001
+ N2 3.610000 17.290001 11.060000
+ C 14.090000 13.040000 19.310001
+ O 13.350000 12.140001 18.920000
+ N1 13.930000 13.850001 20.360001
+ N2 15.240001 13.320000 18.680000
+ C 24.770002 16.170002 16.990002
+ O 25.030001 15.040001 16.590000
+ N1 24.550001 16.400002 18.280001
+ N2 24.830000 17.260000 16.210001
+ C 13.010001 21.870001 10.490000
+ O 13.030001 21.809999 11.710000
+ N1 12.890000 20.910000 9.570000
+ N2 13.230000 23.040001 9.890000
+ C 8.120001 11.220001 13.550000
+ O 7.700000 10.190001 13.010001
+ N1 7.350000 12.080001 14.210001
+ N2 9.360001 11.680001 13.430000
+ C 8.210000 1.670000 4.630000
+ O 9.330000 2.030000 4.990000
+ N1 7.470000 0.710000 5.190001
+ N2 7.680000 2.280000 3.560000
+ C 14.170000 6.010000 6.080000
+ O 13.510000 5.070000 5.640000
+ N1 13.650000 7.040000 6.760001
+ N2 15.500001 6.010000 5.950000
+ C 13.380001 4.690000 17.990002
+ O 12.290001 4.340000 17.530001
+ N1 13.820001 5.950000 18.060001
+ N2 14.220000 3.730000 18.400000
+ C 19.950001 3.590000 14.470000
+ O 20.420000 4.120000 15.480001
+ N1 19.860001 2.250000 14.460001
+ N2 19.520000 4.290000 13.430000
+ C 9.190001 17.390001 24.480001
+ O 9.380000 16.250002 24.080002
+ N1 9.580001 18.370001 23.660002
+ N2 8.780001 17.770000 25.690001
+ C 15.130001 5.820000 24.480001
+ O 15.490000 6.290000 23.400002
+ N1 14.730000 6.620001 25.459999
+ N2 15.160000 4.560000 24.920002
+ C 0.100000 15.160000 8.510000
+ O 0.360000 13.960000 8.410000
+ N1 0.810000 16.200001 8.070001
+ N2 25.720001 15.520000 9.200000
+ C 17.990002 4.760000 21.480000
+ O 18.220001 4.850000 22.690001
+ N1 17.030001 3.940000 21.060001
+ N2 18.680000 5.220000 20.430000
+ C 20.250000 4.850000 1.520000
+ O 21.370001 5.080000 1.980000
+ N1 19.650002 5.860000 0.880000
+ N2 19.690001 3.660000 1.310000
+ C 3.950000 3.250000 20.970001
+ O 4.260000 3.810000 22.020000
+ N1 4.060000 1.940000 20.720001
+ N2 3.430000 4.010000 20.010002
+ C 5.460000 8.450001 28.000002
+ O 4.920000 9.190001 0.180000
+ N1 5.760000 8.850000 26.760002
+ N2 5.810000 7.170000 28.180000
+ C 22.920000 23.160002 23.610001
+ O 23.560001 23.710001 24.500000
+ N1 22.670002 21.840000 23.560001
+ N2 22.330000 23.800001 22.610001
+ C 11.760000 26.560001 4.420000
+ O 12.390001 25.530003 4.200000
+ N1 11.130000 0.530000 3.460000
+ N2 11.520000 0.360000 5.620000
+ C 18.570002 20.970001 22.010002
+ O 18.330000 19.770000 21.880001
+ N1 17.870001 21.740000 22.850000
+ N2 19.640001 21.560001 21.480000
+ C 21.440001 26.150000 3.920000
+ O 20.450001 0.130000 4.100000
+ N1 21.310001 24.900000 3.450000
+ N2 22.660000 26.639999 4.170000
+ C 21.870001 9.970000 7.770000
+ O 21.980001 9.340000 6.730000
+ N1 21.090002 9.530001 8.760000
+ N2 22.550001 11.090001 8.020000
+ C 3.180000 21.540001 5.040000
+ O 4.160000 20.830002 5.250000
+ N1 3.370000 22.810001 4.640000
+ N2 1.920000 21.119999 5.140000
+ C 10.420000 22.010002 23.630001
+ O 10.170001 20.990002 24.260002
+ N1 10.890001 23.059999 24.300001
+ N2 10.230000 22.160000 22.310001
+ C 21.639999 5.610001 22.740002
+ O 21.290001 5.960000 21.620003
+ N1 22.790001 4.950000 22.889999
+ N2 21.060001 5.770000 23.930000
+ C 4.890000 17.510000 18.110001
+ O 5.490000 17.740000 17.050001
+ N1 5.150001 18.260000 19.180000
+ N2 4.020000 16.510000 18.230001
+ C 0.120000 2.900000 27.070000
+ O 1.320000 2.650000 27.060001
+ N1 26.430000 4.020000 27.700003
+ N2 25.860003 2.320000 26.360001
+ C 16.390001 0.970000 23.210001
+ O 15.990001 1.850000 23.970001
+ N1 15.610001 0.430000 22.280003
+ N2 17.600000 0.410000 23.320000
+ C 17.020000 4.180000 16.830002
+ O 16.960001 4.440001 18.020000
+ N1 17.420002 2.990000 16.370001
+ N2 16.560001 5.080000 15.950001
+ C 10.440001 4.440001 1.840000
+ O 9.830000 3.790000 0.990000
+ N1 10.250001 5.710001 2.220000
+ N2 11.350001 3.840000 2.610000
+ C 5.800000 6.960001 18.230001
+ O 5.310000 7.020000 17.100000
+ N1 5.400000 7.790000 19.190002
+ N2 6.680000 6.050000 18.660000
+ C 25.910000 18.350000 10.610001
+ O 25.860003 18.400000 9.390000
+ N1 0.420000 18.320002 11.180000
+ N2 24.770002 18.180000 11.290001
+ C 26.270000 18.280001 4.770000
+ O 0.330000 18.710001 5.640000
+ N1 0.180000 17.610001 3.790000
+ N2 24.960001 18.500002 4.720000
+ C 1.180000 16.360001 0.890000
+ O 2.310000 16.490000 1.360000
+ N1 0.760000 15.100001 0.730000
+ N2 0.690000 17.270000 0.050000
+ C 8.200001 6.550000 11.750001
+ O 9.220000 6.790000 11.100000
+ N1 7.730000 5.310000 11.910001
+ N2 7.470000 7.490000 12.360001
+ C 21.240002 1.610000 23.450001
+ O 20.730001 0.490000 23.440001
+ N1 21.770000 2.170000 24.540003
+ N2 21.540001 2.220000 22.310001
+ C 9.450001 26.520002 0.220000
+ O 10.510000 26.470001 0.840000
+ N1 8.770000 25.480001 28.360003
+ N2 8.990001 1.030000 28.590002
+ C 11.560000 23.240002 28.120001
+ O 10.440001 23.059999 28.600002
+ N1 12.440001 24.070000 0.030000
+ N2 11.960001 22.570002 27.040003
+ C 2.520000 11.980000 10.900001
+ O 2.970000 13.120001 10.940001
+ N1 3.120000 10.930000 11.470001
+ N2 1.300000 11.650001 10.460000
+ C 10.500001 14.120001 21.950001
+ O 11.020000 13.320000 21.170002
+ N1 10.910001 14.100000 23.220001
+ N2 9.530001 14.930000 21.520002
+ C 24.150002 4.420000 9.090000
+ O 23.360003 3.590000 9.520000
+ N1 24.900000 5.220000 9.850000
+ N2 24.130001 4.780000 7.800000
+ C 6.230000 11.820001 21.800001
+ O 5.980000 10.620001 21.870001
+ N1 7.350000 12.230000 21.190002
+ N2 5.320000 12.680000 22.260000
+ C 2.340000 13.970001 17.690001
+ O 2.780000 14.110001 16.550001
+ N1 3.140000 13.420000 18.600002
+ N2 1.120000 14.350000 18.070000
+ C 4.560000 8.890000 13.930000
+ O 3.430000 8.730000 14.390000
+ N1 5.570001 8.910000 14.810000
+ N2 4.830000 8.930000 12.630000
+ C 13.070001 1.710000 15.930000
+ O 13.610001 1.430000 16.990002
+ N1 11.960001 1.070000 15.570001
+ N2 13.540001 2.600000 15.050001
+ C 9.600000 11.430000 17.320002
+ O 10.400001 11.690001 16.430000
+ N1 8.420001 10.840001 17.100000
+ N2 9.820001 11.760000 18.590000
+ C 19.830000 24.130001 25.310001
+ O 19.340002 23.940001 24.190002
+ N1 19.920002 25.370003 25.780001
+ N2 20.320000 23.160002 26.080000
+ C 17.290001 13.880000 0.860000
+ O 17.600000 14.670001 28.600002
+ N1 17.060001 14.170000 2.140000
+ N2 17.270000 12.560000 0.660000
+ C 14.960001 25.970001 19.020000
+ O 15.380001 25.110001 19.800001
+ N1 15.640001 0.180000 18.360001
+ N2 13.690001 25.870001 18.610001
+ C 23.520000 4.780000 12.880001
+ O 24.700001 5.130000 12.910000
+ N1 22.959999 3.650000 13.310001
+ N2 22.640001 5.490000 12.160001
+ C 24.090002 20.900002 7.160000
+ O 24.130001 21.780003 6.300001
+ N1 23.190001 19.920002 7.110000
+ N2 24.840002 20.970001 8.270000
+ C 8.860001 23.500002 10.470000
+ O 9.870001 22.930002 10.070001
+ N1 8.870000 24.080002 11.670000
+ N2 7.740001 23.200001 9.810000
+ C 23.330002 8.390000 0.990000
+ O 23.940001 7.520000 0.360000
+ N1 23.270000 9.690001 0.680000
+ N2 22.620001 8.060000 2.070000
+ C 20.760002 14.370001 27.340002
+ O 20.530003 13.660001 26.360001
+ N1 20.530003 13.960000 28.580000
+ N2 21.250000 15.590000 27.110003
+ C 18.000000 25.340002 10.760001
+ O 18.070000 25.630001 11.960001
+ N1 19.040001 25.110001 9.950001
+ N2 16.860001 25.350000 10.080000
+ C 24.690001 13.520001 13.080001
+ O 24.130001 14.480000 12.550001
+ N1 24.490002 13.230000 14.370001
+ N2 25.410002 12.760000 12.250000
+ C 9.460000 19.750002 28.000002
+ O 10.470000 20.120001 27.420002
+ N1 9.460000 19.410002 0.650000
+ N2 8.260000 19.910000 27.440002
+ C 18.390001 8.210000 2.970000
+ O 18.080002 9.400001 3.040000
+ N1 17.670000 7.440000 2.150000
+ N2 19.170000 7.570000 3.840000
+ C 15.530001 16.450001 15.780001
+ O 15.700001 17.000000 14.690001
+ N1 15.320001 15.140000 15.920001
+ N2 15.600000 17.070002 16.960001
+ C 4.280000 1.930000 24.870003
+ O 5.080000 1.390000 24.110001
+ N1 3.810000 1.210000 25.890003
+ N2 3.690000 3.130000 24.750002
+ C 10.210000 15.460001 14.360001
+ O 9.780001 14.310001 14.410001
+ N1 9.530001 16.550001 14.720001
+ N2 11.400002 15.610001 13.760000
+ C 26.370001 14.630001 3.990000
+ O 25.520000 15.090000 3.230000
+ N1 26.550003 14.850000 5.300000
+ N2 0.340000 13.570002 3.540000
+ C 15.210000 14.650001 24.340000
+ O 14.360001 15.050001 23.549999
+ N1 16.200001 13.840000 23.930000
+ N2 15.310000 15.060000 25.610001
+ C 13.650000 26.650002 8.690001
+ O 12.500000 26.320002 8.980000
+ N1 14.310001 26.060001 7.700000
+ N2 14.400001 0.770000 9.420000
+ C 2.570000 14.540001 25.459999
+ O 3.170000 15.270000 24.670000
+ N1 2.620000 13.210001 25.500002
+ N2 1.850000 15.050001 26.460001
+ C 18.070000 7.260000 25.459999
+ O 18.310001 7.970000 26.430000
+ N1 18.370001 5.960000 25.389999
+ N2 17.670000 7.920001 24.370001
+ C 13.110001 12.730000 26.750002
+ O 14.250001 12.860001 27.180002
+ N1 12.710000 12.870001 25.480001
+ N2 12.160001 12.320002 27.590000
+ C 17.550001 20.180000 17.240002
+ O 18.750002 20.320000 17.040001
+ N1 17.070002 20.260000 18.490002
+ N2 16.690001 20.030001 16.230000
+ C 7.420001 24.790001 22.250002
+ O 6.530001 25.300003 22.930002
+ N1 8.630000 25.360001 22.280003
+ N2 7.100000 23.940001 21.280001
+ C 22.130001 1.820000 1.660000
+ O 22.889999 2.470000 0.940000
+ N1 21.550003 0.700000 1.230000
+ N2 21.820002 2.330000 2.860000
+ C 2.960000 10.220001 24.230001
+ O 3.770000 9.930000 25.110001
+ N1 3.320000 10.520000 22.980001
+ N2 1.650000 10.200001 24.470001
+ C 19.070000 20.840000 10.450001
+ O 18.880001 19.960001 11.290001
+ N1 18.180000 21.830002 10.280000
+ N2 20.090000 20.889999 9.590000
+ C 0.230000 15.940001 13.540001
+ O 26.250002 16.950001 13.730000
+ N1 0.740000 15.650001 12.340001
+ N2 0.540000 15.170001 14.580001
+ C 5.930000 21.639999 0.940000
+ O 5.270000 21.400002 28.570002
+ N1 5.380001 21.720001 2.150000
+ N2 7.220001 21.990002 0.940000
+ C 14.880000 23.770000 3.440000
+ O 15.520000 22.760000 3.140000
+ N1 14.900002 24.360001 4.640000
+ N2 14.110001 24.400002 2.550000
+ C 2.730000 25.120001 22.570002
+ O 1.750000 24.510002 22.160000
+ N1 2.700000 26.400002 22.959999
+ N2 3.880000 24.450001 22.480001
+ C 15.070001 23.500002 23.970001
+ O 14.250001 23.070002 24.770002
+ N1 14.990001 23.290001 22.660000
+ N2 16.140001 24.190002 24.390001
+ C 19.010002 22.680000 3.080000
+ O 19.440001 21.590002 3.430000
+ N1 18.500002 23.580000 3.930000
+ N2 19.010002 23.070002 1.800000
+ C 15.890001 22.130001 7.240000
+ O 16.620001 21.180000 7.530000
+ N1 14.970001 22.050001 6.280000
+ N2 15.890001 23.320000 7.840000
+ C 0.270000 14.340000 22.250002
+ O 0.060000 14.590001 21.060001
+ N1 0.150000 15.240001 23.220001
+ N2 0.800000 13.170000 22.600000
+ C 24.020002 12.980001 1.060000
+ O 25.250000 12.970000 1.030000
+ N1 23.250000 12.920000 28.620003
+ N2 23.410000 12.880001 2.240000
+ C 4.810000 2.370000 17.530001
+ O 3.880000 1.590000 17.370001
+ N1 5.990000 2.120000 18.110001
+ N2 4.720000 3.610000 17.040001
+ C 19.550001 16.290001 24.050003
+ O 20.760002 16.180000 24.240000
+ N1 18.660000 16.320002 25.050001
+ N2 19.190002 16.350000 22.770002
+ C 8.410000 15.070001 11.030001
+ O 9.620001 15.230001 10.890001
+ N1 7.520000 15.510001 10.130000
+ N2 7.990000 14.310001 12.040001
+ C 19.440001 22.480001 14.370001
+ O 20.160000 23.050001 15.190001
+ N1 19.580000 21.180000 14.070001
+ N2 18.480000 23.070002 13.670001
+ C 22.100000 17.230000 13.210001
+ O 21.270000 18.110001 13.390001
+ N1 23.330002 17.310001 13.720001
+ N2 21.820002 16.190001 12.420001
+ C 12.290001 3.940000 27.090000
+ O 13.010001 4.860000 27.460001
+ N1 11.590000 4.010000 25.950001
+ N2 12.050000 2.840000 27.800003
+ C 21.709999 24.799999 12.840000
+ O 22.020000 25.050001 11.680001
+ N1 22.390001 23.950003 13.620001
+ N2 20.680000 25.330002 13.490001
+ C 23.200001 1.960000 6.420000
+ O 23.050001 2.730000 5.480000
+ N1 22.540001 1.870000 7.580000
+ N2 24.190002 1.080000 6.290000
+ C 13.560000 9.890000 12.020000
+ O 14.260001 9.740001 13.020000
+ N1 14.030001 10.600000 10.990001
+ N2 12.320002 9.420000 12.100000
+ C 2.750000 6.500000 26.560001
+ O 2.100000 7.130001 27.390001
+ N1 3.240000 5.270000 26.740000
+ N2 3.070000 7.130001 25.420000
+ C 6.790000 20.510002 20.970001
+ O 6.500000 20.750000 19.800001
+ N1 7.920001 19.850002 21.230001
+ N2 6.120000 21.030003 22.000000
+ C 1.560000 18.680000 25.820000
+ O 2.620000 18.890001 26.400002
+ N1 0.500000 19.490002 25.990002
+ N2 1.520000 17.810001 24.810001
+ C 22.340002 24.030001 0.320000
+ O 21.340000 24.450001 28.380001
+ N1 23.280001 24.920002 0.640000
+ N2 22.400000 22.760000 0.720000
+ C 10.960001 18.710001 12.540001
+ O 11.830001 18.470001 13.370000
+ N1 11.030001 19.770000 11.740000
+ N2 9.850000 17.990002 12.330000
+ C 18.180000 26.010000 6.550000
+ O 17.450001 25.910000 7.530000
+ N1 19.490002 25.760002 6.620001
+ N2 17.650002 26.360001 5.370000
+ C 24.810001 7.160000 20.660000
+ O 25.220001 7.210000 21.820002
+ N1 25.240002 8.110001 19.830000
+ N2 23.920002 6.300001 20.160000
+ C 24.530001 9.990001 15.970001
+ O 25.040001 9.890000 17.090000
+ N1 25.320000 9.580001 14.980000
+ N2 23.360003 10.590000 15.750000
+ C 11.810001 15.230001 17.720001
+ O 12.550001 16.220001 17.690001
+ N1 11.260000 14.950001 18.910000
+ N2 11.740000 14.340000 16.730001
+ C 0.950000 10.880001 28.040001
+ O 1.160000 12.070000 27.810001
+ N1 1.760000 9.960001 27.520000
+ N2 26.520002 10.500001 0.010000
+ C 4.640000 10.610001 17.700001
+ O 3.770000 9.830000 18.080002
+ N1 4.600000 11.170001 16.490000
+ N2 5.680000 10.960001 18.460001
+ C 19.280001 3.650000 4.830000
+ O 19.550001 4.770000 4.410000
+ N1 20.120001 2.860000 5.500000
+ N2 18.020000 3.210000 4.710000
+ C 3.270000 12.330000 6.150000
+ O 2.680000 13.000001 5.300000
+ N1 4.540000 11.960001 6.030001
+ N2 2.730000 11.980000 7.320001
+ C 2.030000 4.690000 4.090000
+ O 1.780000 3.500000 4.250000
+ N1 2.070000 5.240001 2.870000
+ N2 2.360000 5.480000 5.110001
+ C 26.700001 25.450001 25.720001
+ O 25.810001 26.290001 25.770000
+ N1 1.250000 25.900002 25.750000
+ N2 26.410000 24.220001 25.280001
+ C 15.920001 23.510000 27.860001
+ O 15.460001 24.530001 28.370001
+ N1 17.240002 23.370001 27.660000
+ N2 15.270000 22.360001 27.690001
+ C 1.390000 3.170000 11.700001
+ O 0.480000 2.730000 12.390001
+ N1 1.440000 4.480000 11.450001
+ N2 2.500000 2.480000 11.410000
+ C 9.760000 26.500000 18.170000
+ O 10.460000 25.690001 17.570002
+ N1 8.630000 26.160002 18.780001
+ N2 10.070001 1.080000 18.150002
+ C 22.920000 20.620001 11.070000
+ O 22.610001 19.880001 10.150002
+ N1 22.360001 20.570002 12.280001
+ N2 23.720001 21.680002 10.930000
+ C 13.550000 21.370001 20.400002
+ O 14.610001 20.790001 20.180000
+ N1 13.340001 22.680000 20.270002
+ N2 12.540001 20.630001 20.880001
+ C 18.080002 15.240001 12.460001
+ O 18.440001 14.880000 13.580000
+ N1 17.270000 16.270000 12.180000
+ N2 18.420002 14.570000 11.360001
+ C 7.430000 4.410000 26.870001
+ O 6.440001 4.880000 26.320002
+ N1 7.840000 3.190000 26.530001
+ N2 8.120001 5.110001 27.780001
+ C 13.530001 16.890001 11.000000
+ O 13.470001 17.850000 10.250001
+ N1 13.900002 16.930000 12.290001
+ N2 13.420000 15.670000 10.470000
+ C 22.750000 8.870000 12.190001
+ O 23.600002 9.540001 12.770000
+ N1 21.590002 8.470000 12.720001
+ N2 22.970001 8.530001 10.920000
+ C 13.680000 18.730001 6.050000
+ O 14.720001 19.360001 5.860000
+ N1 13.180000 18.370001 7.240000
+ N2 12.950001 18.310001 5.010000
+ C 14.720001 1.950000 5.380001
+ O 15.090000 0.790000 5.260000
+ N1 13.970001 2.570000 4.460000
+ N2 14.930000 2.670000 6.480000
+ C 8.980000 9.290000 1.800000
+ O 8.740000 9.630001 2.960000
+ N1 8.140000 8.620001 1.000000
+ N2 10.210000 9.290000 1.290000
+ C 22.640001 20.360001 16.730001
+ O 23.680000 19.730000 16.860001
+ N1 22.490002 21.350000 15.840001
+ N2 21.590002 20.110001 17.520000
+ C 2.220000 20.480001 1.520000
+ O 2.400000 21.700001 1.510000
+ N1 2.900000 19.570002 0.810000
+ N2 1.380000 19.910000 2.380000
+ C 5.890000 1.540000 12.270001
+ O 5.160000 1.370000 13.240002
+ N1 5.960000 2.740000 11.680001
+ N2 6.800000 0.690000 11.790000
+ C 8.740000 17.970001 18.740002
+ O 8.140000 17.460001 19.680000
+ N1 8.250000 18.320002 17.550001
+ N2 9.960001 18.480000 18.950001
+ C 2.910000 21.639999 20.100000
+ O 3.730000 21.760002 21.000002
+ N1 2.820000 20.470001 19.470001
+ N2 1.980000 22.560001 19.810001
+ C 25.670002 1.750000 2.700000
+ O 25.420000 1.680000 3.910000
+ N1 26.300001 2.740000 2.060000
+ N2 25.550001 0.660000 1.940000
+ C 26.180000 0.720000 9.450001
+ O 25.870001 0.360000 8.320000
+ N1 25.350000 1.430000 10.220001
+ N2 0.520000 0.220000 10.140000
+ C 23.210001 26.310001 20.020000
+ O 22.190001 26.650002 20.610001
+ N1 23.980000 25.290001 20.410002
+ N2 23.730001 0.290000 19.010002
+ C 25.160000 7.910000 6.490001
+ O 24.960001 8.450001 7.580000
+ N1 26.049999 6.970000 6.200000
+ N2 24.240000 8.150001 5.550000
+ C 9.700001 6.390000 23.730001
+ O 10.320001 5.640000 22.980001
+ N1 8.940001 5.990000 24.750002
+ N2 9.730000 7.710000 23.549999
+ C 5.970000 16.340000 22.770002
+ O 5.560000 15.610001 21.870001
+ N1 5.790000 16.130001 24.080002
+ N2 6.710000 17.410000 22.490002
+ C 9.670001 22.500000 19.110001
+ O 8.920000 23.450001 19.310001
+ N1 10.860001 22.690001 18.520000
+ N2 9.360001 21.210001 19.240002
+ C 15.680000 4.460000 2.490000
+ O 16.380001 5.010000 3.340000
+ N1 16.080000 3.350000 1.880000
+ N2 14.560001 4.990000 2.000000
+ C 6.410000 18.490002 3.130000
+ O 7.450001 18.180000 2.550000
+ N1 6.470000 19.100000 4.320000
+ N2 5.220000 18.190001 2.610000
+ C 9.950001 0.480000 25.250000
+ O 10.630001 1.510000 25.180000
+ N1 10.420000 26.049999 25.740002
+ N2 8.690001 0.480000 24.820002
+ C 14.840001 23.530003 16.170002
+ O 15.290001 24.590000 15.740002
+ N1 14.770001 23.200001 17.460001
+ N2 14.510001 22.550001 15.320001
+ C 18.350000 24.430000 21.130001
+ O 17.470001 24.780003 21.910002
+ N1 17.950001 23.990002 19.940001
+ N2 19.620001 24.610003 21.510000
+ C 9.070001 0.100000 8.180000
+ O 7.860000 0.260000 8.020000
+ N1 9.670001 25.680000 7.840000
+ N2 9.800000 0.920000 8.930000
+ C 15.090000 12.800001 9.240000
+ O 13.960000 13.150001 8.900001
+ N1 15.880001 11.880001 8.670000
+ N2 15.700001 13.560000 10.150002
+ C 15.400001 19.700001 24.150002
+ O 15.890001 18.720001 23.600002
+ N1 15.860001 20.340002 25.230000
+ N2 14.320001 20.360001 23.710001
+ C 12.720001 8.210000 15.650001
+ O 12.060001 7.330000 16.210001
+ N1 13.840000 7.870001 15.000001
+ N2 12.300000 9.470000 15.510001
+ C 14.080001 13.190001 13.740001
+ O 13.330001 13.540001 12.830001
+ N1 15.400001 13.290001 13.550000
+ N2 13.670001 12.630000 14.880000
+ C 10.559999 7.770000 27.140003
+ O 9.340000 7.910000 27.070000
+ N1 11.150000 6.720000 27.710001
+ N2 11.330000 8.810000 26.800001
+ C 22.450001 5.220000 26.940002
+ O 21.950001 4.350000 26.230001
+ N1 22.930002 5.020000 28.170002
+ N2 22.730000 6.420000 26.440001
+ C 11.750001 25.710001 21.390001
+ O 11.040001 24.730000 21.230001
+ N1 12.670001 25.590000 22.360001
+ N2 11.560000 0.190000 20.850000
+ C 13.220000 19.380001 17.160000
+ O 13.400001 20.580002 16.930000
+ N1 12.740001 18.530001 16.240002
+ N2 13.550000 18.880001 18.350000
+ C 12.880001 17.940001 26.600000
+ O 13.860001 17.220001 26.460001
+ N1 12.020000 17.710001 27.600002
+ N2 12.700001 19.080002 25.930002
+ C 23.170002 20.750000 20.360001
+ O 22.110003 20.610001 20.980000
+ N1 23.510000 21.920002 19.820002
+ N2 23.940001 19.740002 19.960001
+ C 20.120001 10.120001 28.390003
+ O 20.790001 11.100000 0.080000
+ N1 20.400002 9.430000 27.290001
+ N2 19.020000 9.810000 0.430000
+ C 1.950000 0.020000 13.860001
+ O 1.860000 26.639999 12.640000
+ N1 3.000000 0.450000 14.580001
+ N2 0.870000 26.490002 14.610001
+ C 6.360001 14.280001 7.030000
+ O 5.360000 14.550000 7.690001
+ N1 6.520000 14.870001 5.840001
+ N2 7.200000 13.330001 7.440000
+ C 21.340000 12.730000 10.680000
+ O 20.120001 12.570001 10.780001
+ N1 22.190001 11.960001 11.370001
+ N2 22.010002 13.580000 9.900001
+ C 6.830000 17.800001 13.720001
+ O 6.870000 16.960001 14.620000
+ N1 7.010000 19.090000 14.020000
+ N2 6.530001 17.480000 12.460001
+ C 8.750001 7.290000 15.890001
+ O 9.100000 8.380001 15.450001
+ N1 7.530000 6.850000 15.590000
+ N2 9.520000 6.390000 16.520000
+ C 3.330000 17.500002 5.510000
+ O 2.980000 17.940001 4.420000
+ N1 3.300000 16.240002 5.960000
+ N2 3.840000 18.320002 6.430000
+ C 10.030001 5.670000 6.410000
+ O 10.790000 6.410000 7.030000
+ N1 10.350000 4.420000 6.090000
+ N2 8.910000 6.190000 5.900001
+ C 12.970000 12.310000 2.320000
+ O 12.310000 11.390000 1.850000
+ N1 13.950001 12.890000 1.620000
+ N2 12.770000 12.810000 3.540000
+ C 18.080002 2.340000 8.260000
+ O 17.040001 1.830000 8.680000
+ N1 19.250000 1.730000 8.430000
+ N2 18.060001 3.520000 7.640000
+ C 25.790003 23.450001 17.570002
+ O 26.180000 23.600002 18.730001
+ N1 25.440002 22.240002 17.150000
+ N2 25.640001 24.460001 16.710001
+ C 23.870001 0.350000 15.410002
+ O 24.370001 26.120003 14.800000
+ N1 24.580002 1.370000 15.900001
+ N2 22.550001 0.470000 15.580001
+ C 5.760000 7.250000 23.480000
+ O 6.480000 7.860000 24.260002
+ N1 5.620000 5.930000 23.670002
+ N2 5.330000 7.810000 22.350002
+ C 17.000000 11.640000 21.150000
+ O 17.100000 12.830001 21.450003
+ N1 17.330000 10.720000 22.060001
+ N2 16.840002 11.150000 19.920002
+ C 18.210001 26.350002 0.860000
+ O 18.290001 25.830002 1.970000
+ N1 18.960001 25.920000 28.490002
+ N2 17.280001 0.570000 0.640000
+ C 25.290001 8.510000 25.940001
+ O 24.200001 9.050000 26.100002
+ N1 25.950001 7.970000 26.970001
+ N2 25.870001 8.210000 24.780003
+ C 14.790001 6.650000 10.140000
+ O 14.380001 7.650001 9.560000
+ N1 14.930000 6.570000 11.460000
+ N2 15.200001 5.590000 9.430000
+ C 19.370001 17.340000 16.500000
+ O 18.680000 17.120001 17.480000
+ N1 20.670002 17.040001 16.400002
+ N2 18.890001 17.750000 15.320001
+ C 4.020000 12.700001 0.100000
+ O 4.060000 13.920001 28.570002
+ N1 4.310000 11.850000 27.760000
+ N2 3.770000 12.210001 1.310000
+ C 0.480000 3.760000 16.040001
+ O 0.950000 3.900000 17.170002
+ N1 26.190002 4.540000 15.600000
+ N2 0.910000 2.810000 15.210000
+ C 2.820000 17.560001 21.460001
+ O 3.720000 18.370001 21.670000
+ N1 2.660000 16.470001 22.220001
+ N2 2.080000 17.480000 20.360001
+ C 26.610001 8.110001 12.130001
+ O 26.370001 7.900000 10.940001
+ N1 0.410000 9.280001 12.550001
+ N2 26.450003 7.310000 13.180000
+ C 11.900001 23.260002 6.430000
+ O 12.890000 23.760002 6.970000
+ N1 10.790000 22.970001 7.110000
+ N2 11.910001 22.930002 5.130000
+ C 2.510000 22.510002 26.150000
+ O 3.080000 23.600002 26.230001
+ N1 2.650000 21.590002 27.100000
+ N2 1.680000 22.130001 25.170002
+ C 17.760002 18.250000 27.710001
+ O 17.780001 19.480001 27.680000
+ N1 18.710001 17.450001 28.180000
+ N2 16.750000 17.460001 27.340002
+ C 25.560001 3.530000 19.960001
+ O 24.840002 3.540000 20.960003
+ N1 26.639999 4.310000 19.930002
+ N2 25.240002 2.830000 18.860001
+ C 18.760000 13.700001 18.120001
+ O 19.280001 12.600001 17.960001
+ N1 18.470001 14.480000 17.080000
+ N2 18.320002 14.150001 19.300001
+ C 24.940002 13.420000 25.670002
+ O 24.130001 13.980001 24.940002
+ N1 25.230000 12.120000 25.630001
+ N2 25.820000 13.990001 26.500000
+ C 25.660002 21.530001 27.960003
+ O 25.940001 20.370003 28.270000
+ N1 25.750000 22.630001 0.070000
+ N2 25.170002 21.790001 26.750002
+ C 2.270000 7.720000 20.980000
+ O 3.050000 6.780000 20.820000
+ N1 1.520000 7.770000 22.080002
+ N2 2.410000 8.700001 20.090000
+ C 18.960001 0.750000 19.380001
+ O 18.120001 1.310000 18.690001
+ N1 19.790001 26.520002 18.930000
+ N2 19.150002 1.000000 20.680000
+ C 7.890000 3.530000 16.000000
+ O 7.420001 4.290000 16.840002
+ N1 9.160001 3.120000 15.960001
+ N2 7.100000 3.000000 15.050001
+ C 1.000000 11.870001 15.100001
+ O 1.000000 12.490001 14.030001
+ N1 0.120000 12.250000 16.020000
+ N2 1.730000 10.800000 15.410002
+ C 16.930000 18.190001 9.240000
+ O 17.040001 17.060001 9.720000
+ N1 17.700001 18.800001 8.340000
+ N2 15.970001 18.980001 9.740001
+ C 10.500001 11.780001 10.260000
+ O 10.680000 10.570001 10.330000
+ N1 9.420000 12.270001 9.640000
+ N2 11.160001 12.680000 10.990001
+ C 6.380000 13.370000 25.510002
+ O 5.730000 12.330000 25.459999
+ N1 6.190000 14.320001 26.420002
+ N2 7.320001 13.570002 24.580002
+ C 9.580001 15.500001 2.050000
+ O 8.420001 15.100001 2.170000
+ N1 10.650001 14.760000 1.780000
+ N2 9.850000 16.770000 2.370000
+ C 11.180000 24.550001 14.280001
+ O 11.210001 23.940001 13.210001
+ N1 10.030001 25.050001 14.740001
+ N2 12.320002 24.650002 14.970001
+1200
+ generated by VMD
+ C 5.090000 5.360000 6.310000
+ O 6.130000 5.340000 6.980000
+ N1 4.360000 4.310000 5.920000
+ N2 4.710000 6.530001 5.800000
+ C 0.840000 25.080002 19.190002
+ O 1.580000 25.000000 18.220001
+ N1 26.460001 24.330002 19.440001
+ N2 1.240000 25.860003 20.200001
+ C 14.800000 14.800000 9.500000
+ O 14.870001 15.990001 9.760000
+ N1 14.730000 14.320001 8.250000
+ N2 14.460001 13.960000 10.480001
+ C 7.220001 15.490000 3.750000
+ O 6.760001 14.350000 3.700000
+ N1 6.480000 16.570000 3.480000
+ N2 8.480000 15.730000 4.120000
+ C 23.700001 16.950001 21.620003
+ O 24.420002 17.930000 21.440001
+ N1 22.400000 17.140001 21.890001
+ N2 24.180002 15.710001 21.570000
+ C 9.270000 3.690000 20.580002
+ O 8.810000 2.940000 19.720001
+ N1 8.570001 4.690000 21.119999
+ N2 10.559999 3.560000 20.900002
+ C 25.570002 21.380001 28.320000
+ O 24.370001 21.610001 28.510000
+ N1 26.100002 20.950001 27.170002
+ N2 26.420002 21.350000 0.710000
+ C 6.570000 19.120001 0.390000
+ O 7.040000 20.200001 0.730000
+ N1 5.430000 19.030001 28.330002
+ N2 7.120000 17.960001 0.770000
+ C 11.820001 6.190000 4.050000
+ O 11.660000 7.000000 4.960000
+ N1 11.260000 5.010000 4.340000
+ N2 12.360001 6.330000 2.840000
+ C 8.350000 13.860001 28.150002
+ O 8.510000 14.870001 27.460001
+ N1 7.430000 13.820001 0.480000
+ N2 8.960000 12.700001 27.900002
+ C 24.340000 18.990000 18.180000
+ O 25.270002 19.550001 18.740002
+ N1 24.320002 18.640001 16.890001
+ N2 23.120001 19.000000 18.730001
+ C 19.270000 4.950000 12.020000
+ O 19.990002 5.110001 13.000001
+ N1 19.590000 5.560000 10.880001
+ N2 18.220001 4.130000 12.160001
+ C 18.060001 16.460001 6.430000
+ O 18.170000 17.600000 5.980000
+ N1 19.030001 15.650001 5.990000
+ N2 17.210001 16.070002 7.380000
+ C 5.990000 10.559999 1.720000
+ O 6.690001 11.120001 0.880000
+ N1 6.340000 9.380000 2.230000
+ N2 4.750000 10.990001 1.980000
+ C 22.130001 15.450001 7.720000
+ O 22.410002 15.690001 6.540000
+ N1 20.920000 15.320001 8.260000
+ N2 23.180000 15.350000 8.550000
+ C 21.990002 12.690001 21.920002
+ O 22.580002 11.780001 22.500000
+ N1 21.180000 13.590001 22.470001
+ N2 21.990002 12.840000 20.590000
+ C 17.600000 7.120000 8.630000
+ O 17.120001 6.320000 9.430000
+ N1 18.180000 6.690001 7.510000
+ N2 17.540001 8.420001 8.920000
+ C 3.960000 13.630000 13.830000
+ O 4.580000 13.070001 12.920000
+ N1 2.750000 14.170000 13.680000
+ N2 4.440001 13.780001 15.070001
+ C 3.110000 3.640000 27.130001
+ O 2.460000 4.020000 26.150000
+ N1 4.180000 4.240000 27.640001
+ N2 2.630000 2.590000 27.800003
+ C 22.299999 22.080002 18.220001
+ O 21.210001 21.770000 18.700001
+ N1 22.790001 21.700001 17.040001
+ N2 23.070002 22.980001 18.840000
+ C 16.860001 11.380000 27.160000
+ O 16.660002 11.870001 28.270000
+ N1 18.100000 11.330000 26.670000
+ N2 15.980000 11.020000 26.210001
+ C 3.650000 24.350002 14.670001
+ O 4.110000 24.170000 15.800000
+ N1 4.430000 23.990002 13.650000
+ N2 2.370000 24.620001 14.390000
+ C 13.170000 5.030000 23.600002
+ O 14.070001 5.470000 22.900002
+ N1 12.570001 5.740000 24.560001
+ N2 12.850000 3.740000 23.700001
+ C 13.350000 0.340000 25.570002
+ O 12.490001 26.670000 24.780003
+ N1 12.980001 0.710000 26.800001
+ N2 14.670001 0.340000 25.420000
+ C 1.500000 11.200000 0.290000
+ O 1.860000 12.370001 0.380000
+ N1 2.270000 10.360001 28.230001
+ N2 0.410000 10.740000 0.910000
+ C 5.210000 8.520000 9.480000
+ O 4.230000 7.950000 9.970000
+ N1 5.710001 9.690001 9.860001
+ N2 5.950000 7.850000 8.590000
+ C 6.190000 20.930002 15.980000
+ O 5.460000 20.000000 15.630001
+ N1 7.520000 20.840000 16.030001
+ N2 5.690000 22.070000 16.460001
+ C 7.750000 0.510000 11.630001
+ O 7.730000 0.460000 10.400001
+ N1 6.680000 0.220000 12.370001
+ N2 8.900001 0.750000 12.260000
+ C 9.890000 17.270000 10.180000
+ O 10.350000 16.290001 9.600000
+ N1 9.310000 17.310001 11.380000
+ N2 9.790000 18.440001 9.540001
+ C 19.680000 12.720001 15.630001
+ O 19.960001 11.590000 16.030001
+ N1 18.410000 13.090000 15.440001
+ N2 20.510002 13.760000 15.560001
+ C 4.130000 0.220000 9.180000
+ O 4.350000 0.660000 10.310000
+ N1 5.050000 26.360001 8.410000
+ N2 2.940000 0.530000 8.670000
+ C 6.750000 13.850001 17.660000
+ O 6.550000 13.170000 16.650002
+ N1 6.170001 13.570002 18.830002
+ N2 7.530000 14.930000 17.670000
+ C 9.930000 26.410000 3.010000
+ O 8.850000 26.530001 2.450000
+ N1 10.070001 25.300003 3.740000
+ N2 10.890001 0.610000 3.140000
+ C 10.080000 11.100000 25.170002
+ O 9.960001 10.410000 26.180000
+ N1 11.130000 11.900001 25.010002
+ N2 9.310000 10.880001 24.100000
+ C 4.820000 4.230000 10.370001
+ O 3.590000 4.200000 10.370001
+ N1 5.630000 3.170000 10.280000
+ N2 5.580000 5.320000 10.340000
+ C 24.420002 25.070002 21.639999
+ O 24.080002 23.910000 21.390001
+ N1 25.560001 25.389999 22.250002
+ N2 23.760002 26.130001 21.170002
+ C 23.610001 0.800000 25.010002
+ O 23.650000 0.220000 26.090002
+ N1 22.930002 0.280000 23.970001
+ N2 24.230001 1.900000 24.590000
+ C 1.540000 8.370000 16.870001
+ O 1.500000 8.750001 15.700001
+ N1 2.620000 8.480000 17.640001
+ N2 0.590000 7.610001 17.420002
+ C 19.110001 10.840001 19.790001
+ O 17.910002 10.670000 19.580000
+ N1 19.570002 10.800000 21.040001
+ N2 20.060001 10.990001 18.870001
+ C 5.770000 18.980001 9.840000
+ O 5.090000 19.800001 10.460000
+ N1 5.420001 17.720001 9.610001
+ N2 6.930000 19.310001 9.270000
+ C 10.980000 6.810000 13.290001
+ O 10.180000 5.970000 12.880001
+ N1 11.830001 7.330000 12.400000
+ N2 11.150000 7.170000 14.560001
+ C 2.610000 4.210001 2.740000
+ O 3.280000 5.210000 2.510000
+ N1 1.290000 4.350000 2.860000
+ N2 3.200000 3.010000 2.780000
+ C 9.370001 6.180000 17.480000
+ O 8.200001 5.840001 17.320002
+ N1 9.920000 7.340000 17.110001
+ N2 10.220001 5.490000 18.250000
+ C 17.510000 25.570002 27.800003
+ O 18.390001 26.190002 27.220001
+ N1 16.350000 25.340002 27.180002
+ N2 17.610001 25.090000 0.400000
+ C 4.710000 5.610001 15.750000
+ O 4.610000 5.500000 14.530001
+ N1 4.630000 4.550000 16.560001
+ N2 4.880000 6.780000 16.370001
+ C 20.380001 20.490000 8.100000
+ O 20.640001 19.750002 9.060000
+ N1 19.620001 20.110001 7.070000
+ N2 20.580002 21.809999 8.050001
+ C 3.820000 26.090002 5.220000
+ O 4.890000 25.520000 5.460000
+ N1 3.570000 0.460000 4.490000
+ N2 2.750000 25.410002 5.630000
+ C 15.220001 18.830002 3.930000
+ O 15.210000 19.980001 4.370000
+ N1 14.300001 18.240002 3.170000
+ N2 16.330002 18.120001 4.170000
+ C 21.470001 19.370001 24.690001
+ O 22.680000 19.520000 24.770002
+ N1 20.940001 18.310001 24.060001
+ N2 20.559999 20.180000 25.230000
+ C 9.630001 25.620001 27.930002
+ O 10.550001 26.260002 27.430000
+ N1 8.340000 25.910000 27.690001
+ N2 9.950001 24.550001 0.010000
+ C 1.770000 8.520000 3.230000
+ O 0.840000 8.200001 2.500000
+ N1 2.830000 7.780001 3.570000
+ N2 1.850000 9.720000 3.800000
+ C 19.190002 18.070000 20.340002
+ O 18.340000 17.400002 19.760000
+ N1 19.250000 18.100000 21.680002
+ N2 20.120001 18.710001 19.630001
+ C 21.770000 24.360001 9.690001
+ O 22.490002 23.370001 9.620001
+ N1 21.200001 24.660000 10.870000
+ N2 21.310001 24.980001 8.610001
+ C 10.720000 16.260000 0.720000
+ O 10.520000 15.090000 1.040000
+ N1 10.060000 16.840002 28.350000
+ N2 11.690001 16.850000 1.410000
+ C 7.520000 23.050001 3.010000
+ O 8.370000 23.030003 2.130000
+ N1 7.010000 24.209999 3.450000
+ N2 7.190001 21.880001 3.550000
+ C 19.980001 0.900000 10.790000
+ O 19.710001 0.630000 9.620001
+ N1 20.680000 1.950000 11.240001
+ N2 19.460001 0.140000 11.750001
+ C 5.160000 22.150002 6.480000
+ O 5.140000 21.860001 5.290000
+ N1 4.960000 21.190002 7.380000
+ N2 5.400000 23.380001 6.950001
+ C 6.710000 2.300000 25.990002
+ O 7.850000 2.510000 26.390001
+ N1 6.270000 2.650000 24.770002
+ N2 5.780000 1.560000 26.590002
+ C 16.390001 8.950001 4.970000
+ O 16.970001 9.160001 6.040000
+ N1 17.150000 8.410000 4.020000
+ N2 15.140000 9.290000 4.660000
+ C 18.960001 2.190000 24.550001
+ O 18.860001 2.500000 23.360003
+ N1 19.500000 3.060000 25.400002
+ N2 18.760000 0.950000 25.010002
+ C 15.450001 1.120000 12.220000
+ O 14.970001 1.880000 11.380000
+ N1 15.090000 1.200000 13.500000
+ N2 16.320002 0.140000 11.960001
+ C 0.550000 0.470000 1.870000
+ O 0.720000 1.660000 2.130000
+ N1 1.380000 26.230001 2.290000
+ N2 26.250002 0.070000 1.070000
+ C 8.280001 7.650001 5.470000
+ O 7.100000 7.790000 5.130000
+ N1 9.290000 8.330001 4.940000
+ N2 8.510000 6.530001 6.170001
+ C 1.760000 12.760000 4.310000
+ O 2.510000 13.330001 3.530000
+ N1 0.460000 12.680000 4.020000
+ N2 2.320000 12.410001 5.470000
+ C 13.380001 8.700001 7.930000
+ O 13.530001 9.650001 7.170000
+ N1 13.280001 8.850000 9.250001
+ N2 13.240002 7.430000 7.550001
+ C 25.580002 4.720000 24.010000
+ O 24.710003 5.230000 23.310001
+ N1 25.420000 4.490000 25.320000
+ N2 0.120000 4.380000 23.650000
+ C 25.710001 25.220001 8.030001
+ O 26.330002 24.790001 7.060000
+ N1 25.400002 26.500000 8.250000
+ N2 25.060001 24.320002 8.770000
+ C 1.900000 5.100000 7.810000
+ O 1.440000 5.490000 6.740000
+ N1 2.220000 3.830000 8.050001
+ N2 2.140000 5.930000 8.820001
+ C 0.860000 17.560001 16.639999
+ O 0.920000 17.470001 17.860001
+ N1 0.760000 16.510000 15.820000
+ N2 0.820000 18.800001 16.140001
+ C 7.950000 26.150000 20.880001
+ O 8.220000 25.540001 21.910002
+ N1 6.850000 0.100000 20.510002
+ N2 8.980000 26.520002 20.130001
+ C 21.630001 20.250000 1.030000
+ O 20.459999 19.950001 1.250000
+ N1 21.690002 20.790001 28.450001
+ N2 22.770002 19.900002 1.640000
+ C 17.110001 10.060000 15.610001
+ O 16.330002 11.010000 15.490000
+ N1 17.640001 9.660000 16.760002
+ N2 17.310001 9.280001 14.550000
+ C 13.080001 17.740000 26.200001
+ O 12.120000 17.360001 25.530003
+ N1 13.750001 18.850000 25.880001
+ N2 13.340001 17.190001 27.390001
+ C 25.290001 5.650000 4.380000
+ O 24.610003 5.360000 3.400000
+ N1 25.050001 5.130000 5.590000
+ N2 26.270000 6.550000 4.320000
+ C 11.950001 13.090000 7.380000
+ O 12.260000 12.990000 6.190000
+ N1 12.280001 12.020000 8.090000
+ N2 11.390000 14.190001 7.910000
+ C 0.900000 11.210001 18.460001
+ O 2.000000 11.490001 18.950001
+ N1 0.220000 10.180000 18.980001
+ N2 0.500000 11.610001 17.250000
+ C 8.140000 17.800001 6.790000
+ O 8.910000 18.750002 6.860001
+ N1 6.850000 17.850000 6.460000
+ N2 8.590000 16.570000 7.050000
+ C 4.610000 25.410002 27.770002
+ O 5.700001 25.400002 28.330002
+ N1 3.740000 26.370001 28.090000
+ N2 4.240000 24.460001 26.910002
+ C 6.050000 1.160000 1.250000
+ O 4.930000 1.570000 0.930000
+ N1 7.240000 1.570000 0.800000
+ N2 6.110000 0.260000 2.240000
+ C 11.800001 19.390001 17.340000
+ O 11.800001 18.420002 18.090002
+ N1 10.820000 20.300003 17.350002
+ N2 12.800001 19.670002 16.500000
+ C 5.840001 7.390000 27.770002
+ O 5.800000 6.360001 27.110003
+ N1 5.440001 7.350000 0.410000
+ N2 6.210001 8.520000 27.160000
+ C 19.960001 15.220001 19.060001
+ O 20.260000 15.130001 20.240002
+ N1 18.870001 14.670001 18.520000
+ N2 20.770000 15.780001 18.160002
+ C 1.060000 21.510000 20.000000
+ O 2.100000 22.040001 20.389999
+ N1 0.130000 21.110001 20.860003
+ N2 0.910000 21.060001 18.750002
+ C 6.520000 26.410000 16.880001
+ O 7.070000 0.640000 17.440001
+ N1 6.160001 25.290001 17.520000
+ N2 6.150000 26.490002 15.600000
+ C 14.860001 22.250002 14.280001
+ O 15.650001 23.050001 14.770001
+ N1 14.900002 20.960003 14.610001
+ N2 14.100000 22.480001 13.210001
+ C 19.090000 9.860001 11.900001
+ O 19.040001 10.360001 10.780001
+ N1 19.270000 10.680000 12.940001
+ N2 19.000000 8.550000 12.140001
+ C 13.560000 9.130000 25.160000
+ O 14.400001 8.240001 25.070002
+ N1 12.670001 9.100000 26.160002
+ N2 13.460001 10.160000 24.310001
+ C 11.900001 11.870001 21.660002
+ O 10.720000 11.980000 21.340000
+ N1 12.590000 10.730000 21.600000
+ N2 12.610001 12.920000 22.070000
+ C 16.840002 17.820000 24.270000
+ O 18.030001 18.080002 24.330002
+ N1 16.380001 16.650002 24.730000
+ N2 16.030001 18.630001 23.580000
+ C 14.670001 14.960001 4.350000
+ O 13.650000 15.490000 3.930000
+ N1 15.880001 15.220001 3.850000
+ N2 14.630001 13.840000 5.080000
+ C 19.400002 17.190001 2.800000
+ O 19.370001 16.060001 3.270000
+ N1 18.710001 17.670000 1.770000
+ N2 20.430000 17.950001 3.170000
+ C 25.040001 19.080002 13.390001
+ O 24.000000 19.740002 13.490001
+ N1 25.110001 17.930000 14.070001
+ N2 26.070002 19.380001 12.600001
+ C 17.810001 5.340000 1.480000
+ O 18.250000 6.480000 1.330000
+ N1 18.670002 4.320000 1.440000
+ N2 16.520000 5.010000 1.440000
+ C 24.000000 11.700001 9.010000
+ O 23.400002 12.640000 9.520000
+ N1 23.690002 10.420000 9.260000
+ N2 25.070002 12.010001 8.280001
+ C 19.250000 14.600000 25.520000
+ O 19.670002 13.500000 25.170002
+ N1 19.510000 15.680000 24.770002
+ N2 18.620001 14.800000 26.680002
+ C 17.920000 25.420000 14.680000
+ O 18.880001 26.090002 15.070001
+ N1 16.639999 25.610001 14.990001
+ N2 18.210001 24.320002 13.960000
+ C 15.050001 8.830000 1.190000
+ O 15.030001 7.910000 2.000000
+ N1 14.490002 8.760000 28.630001
+ N2 15.740002 9.970000 1.300000
+ C 0.650000 2.200000 10.630001
+ O 0.740000 1.480000 9.640000
+ N1 1.750000 2.510000 11.310000
+ N2 26.180000 2.740000 10.970000
+ C 12.320002 25.780001 13.860001
+ O 12.470001 25.040001 12.890000
+ N1 11.630001 0.190000 13.750001
+ N2 12.980001 25.510002 14.990001
+ C 23.750000 17.510000 28.020000
+ O 24.580002 18.410000 28.100002
+ N1 23.630001 16.450001 0.180000
+ N2 22.930002 17.450001 26.970001
+ C 2.760000 24.430000 10.340000
+ O 2.760000 24.830000 11.500001
+ N1 1.630000 24.620001 9.650001
+ N2 3.800000 23.740002 9.860001
+ C 25.690001 22.640001 11.840000
+ O 26.160002 21.850002 11.020000
+ N1 26.450003 23.230001 12.760000
+ N2 24.410002 23.030003 11.790000
+ C 2.640000 21.240002 12.960000
+ O 1.910000 21.780003 13.800001
+ N1 3.950000 21.110001 13.190001
+ N2 2.290000 20.800001 11.750001
+ C 20.810001 10.990001 3.740000
+ O 21.880001 10.580001 3.300000
+ N1 20.620001 12.280001 4.050000
+ N2 19.850002 10.200001 4.240000
+ C 23.110001 18.630001 5.120000
+ O 23.490002 19.640001 4.530000
+ N1 22.160000 18.570002 6.060000
+ N2 23.700001 17.480000 4.760000
+ C 15.280001 8.230000 20.760002
+ O 16.220001 7.870001 21.460001
+ N1 14.030001 7.830000 21.010000
+ N2 15.480001 8.960000 19.660000
+ C 19.340002 3.020000 6.930000
+ O 19.620001 4.040000 6.300001
+ N1 20.300003 2.170000 7.310000
+ N2 18.090002 2.730000 7.290000
+ C 24.960001 6.180000 15.210000
+ O 24.690001 6.920000 16.150002
+ N1 24.510002 6.530001 14.000001
+ N2 25.450001 4.960000 15.410002
+ C 21.070002 7.670000 15.940001
+ O 20.150002 7.990000 15.200001
+ N1 21.460001 8.510000 16.910002
+ N2 21.639999 6.460000 15.870001
+ C 19.470001 11.910001 7.260000
+ O 18.830002 12.790001 6.690001
+ N1 20.670002 12.130001 7.810000
+ N2 19.139999 10.620001 7.180000
+ C 9.840000 11.020000 18.260000
+ O 9.150001 10.110001 18.710001
+ N1 11.170001 10.930000 18.350000
+ N2 9.300001 12.020000 17.560001
+ C 9.460000 18.950001 3.360000
+ O 8.350000 18.690001 3.830000
+ N1 9.690001 19.720001 2.300000
+ N2 10.480001 18.310001 3.940000
+ C 11.810001 0.380000 10.010000
+ O 11.450001 0.850000 11.090001
+ N1 11.000000 26.510000 9.130000
+ N2 13.130001 0.440000 9.790000
+ C 1.620000 9.270000 7.110000
+ O 1.210000 10.430001 7.110000
+ N1 2.850000 8.850000 6.830000
+ N2 0.740000 8.270000 7.220001
+ C 23.690002 13.350000 4.450000
+ O 24.300001 12.430000 3.910000
+ N1 23.000002 14.370001 3.930000
+ N2 23.680000 13.300000 5.780000
+ C 22.060001 4.680000 18.440001
+ O 21.720001 3.650000 17.870001
+ N1 21.170002 5.430000 19.100000
+ N2 23.300001 5.170000 18.510000
+ C 20.320000 9.940001 24.720001
+ O 19.170000 10.130000 24.320002
+ N1 20.950001 8.770000 24.860001
+ N2 21.070002 10.990001 25.050001
+ C 3.340000 19.320000 22.900002
+ O 4.290000 19.500000 22.139999
+ N1 2.160000 19.930002 22.750000
+ N2 3.290000 18.490002 23.940001
+ C 6.610000 13.990001 9.630001
+ O 6.390000 14.210001 8.440001
+ N1 5.730000 13.290001 10.350000
+ N2 7.680000 14.480000 10.250001
+ C 14.230001 12.540001 18.440001
+ O 13.370000 12.730000 17.590000
+ N1 15.320001 11.860001 18.050001
+ N2 14.110001 12.980001 19.700001
+ C 23.870001 15.070001 17.380001
+ O 23.730001 15.560001 16.260000
+ N1 23.920002 13.740001 17.520000
+ N2 23.820002 15.730000 18.530001
+ C 10.190001 21.740000 10.800000
+ O 9.360001 20.830002 10.800000
+ N1 11.360001 21.790001 11.440001
+ N2 10.120001 22.750000 9.930000
+ C 9.650001 8.140000 9.600000
+ O 8.470000 7.800000 9.700001
+ N1 10.310000 9.150001 10.170001
+ N2 10.430001 7.600000 8.660001
+ C 7.320001 2.590000 4.700000
+ O 6.430000 1.780000 4.940000
+ N1 8.070001 2.440000 3.610000
+ N2 7.790000 3.580000 5.470000
+ C 16.120001 4.860000 4.960000
+ O 15.910001 3.820000 5.590000
+ N1 15.140000 5.500000 4.320000
+ N2 17.320002 5.400000 4.730000
+ C 13.580000 4.880000 18.730001
+ O 12.800001 4.990000 17.780001
+ N1 14.740001 4.230000 18.660000
+ N2 13.190001 5.340000 19.920002
+ C 19.630001 2.710000 14.990001
+ O 20.380001 2.050000 14.280001
+ N1 18.310001 2.540000 14.890001
+ N2 19.940001 3.740000 15.780001
+ C 8.660001 19.630001 23.500002
+ O 8.690001 19.600000 24.730000
+ N1 9.740001 19.770000 22.740002
+ N2 7.470000 19.640001 22.889999
+ C 15.790001 2.950000 27.380001
+ O 14.970001 2.330000 28.060001
+ N1 15.460001 3.790000 26.400002
+ N2 17.100000 2.970000 27.630003
+ C 26.270000 15.890001 6.520000
+ O 26.200001 14.870001 7.200000
+ N1 26.560001 15.940001 5.210000
+ N2 25.920000 17.030001 7.110000
+ C 17.990002 6.560000 17.940001
+ O 18.430000 5.610001 17.300001
+ N1 18.880001 7.270000 18.640001
+ N2 16.700001 6.900001 17.980001
+ C 21.030003 2.440000 27.910002
+ O 20.630001 3.550000 28.250000
+ N1 20.660000 1.310000 28.520002
+ N2 21.940001 2.340000 26.940002
+ C 0.250000 6.880000 20.840000
+ O 1.390000 6.900001 20.370003
+ N1 0.090000 7.590001 21.960001
+ N2 25.930002 6.060000 20.580002
+ C 5.310000 11.600000 26.330002
+ O 4.840000 10.750000 27.080002
+ N1 6.010000 11.390000 25.210001
+ N2 5.260000 12.890000 26.680002
+ C 23.050001 23.510000 25.230000
+ O 22.210003 23.740002 24.360001
+ N1 24.270000 23.950003 24.950001
+ N2 22.820000 22.610001 26.190002
+ C 12.530001 25.600002 6.610000
+ O 11.970000 26.390001 5.850000
+ N1 13.750001 25.780001 7.120000
+ N2 11.950001 24.480001 7.040000
+ C 18.180000 21.720001 22.500000
+ O 17.190001 21.240002 23.059999
+ N1 19.130001 22.340002 23.190001
+ N2 18.500002 21.440001 21.230001
+ C 25.440002 23.310001 3.540000
+ O 26.040001 24.090002 2.820000
+ N1 24.370001 22.650002 3.080000
+ N2 25.830002 22.970001 4.780000
+ C 21.680002 7.530000 7.730000
+ O 21.180000 8.490001 7.150001
+ N1 22.160000 7.670000 8.970000
+ N2 21.720001 6.290000 7.250000
+ C 3.030000 23.260002 2.360000
+ O 2.300000 23.320000 1.370000
+ N1 4.060000 24.100000 2.480000
+ N2 2.910000 22.299999 3.280000
+ C 13.550000 23.370001 26.270000
+ O 13.780001 23.690002 27.430000
+ N1 14.270000 22.460001 25.610001
+ N2 12.440001 23.860001 25.720001
+ C 19.080002 6.370000 22.110003
+ O 20.120001 5.810000 22.430000
+ N1 18.880001 7.690001 22.100000
+ N2 18.060001 5.590000 21.750002
+ C 4.360000 18.660000 18.690001
+ O 5.570001 18.860001 18.770000
+ N1 3.480000 19.090000 19.580000
+ N2 3.740000 18.000000 17.710001
+ C 25.470001 2.720000 28.010002
+ O 26.300001 2.410000 27.170002
+ N1 25.560001 3.860000 0.070000
+ N2 24.480001 1.910000 28.400002
+ C 18.140001 2.750000 19.310001
+ O 18.970001 3.450000 19.880001
+ N1 17.810001 2.950000 18.030001
+ N2 17.610001 1.690000 19.930002
+ C 15.760001 5.120000 15.080000
+ O 16.160000 4.080000 15.600000
+ N1 14.520000 5.300000 14.620000
+ N2 16.620001 6.120000 14.840001
+ C 7.070000 5.480000 2.200000
+ O 6.890000 4.860000 1.150000
+ N1 6.060000 5.610001 3.070000
+ N2 8.300000 5.910000 2.470000
+ C 5.240001 6.140000 19.520000
+ O 5.120000 4.920000 19.540001
+ N1 4.280000 7.050000 19.660000
+ N2 6.440001 6.720000 19.440001
+ C 1.910000 18.210001 9.260000
+ O 2.470000 17.250000 9.770000
+ N1 0.670000 18.590000 9.600000
+ N2 2.610000 18.980001 8.430000
+ C 26.680002 19.300001 3.490000
+ O 26.540001 19.010002 4.670000
+ N1 25.610001 19.350000 2.690000
+ N2 1.150000 19.760000 3.050000
+ C 1.070000 17.050001 26.970001
+ O 2.240000 17.200001 26.610001
+ N1 0.500000 15.890001 26.630001
+ N2 0.460000 17.730001 27.940002
+ C 9.130000 3.850000 10.200001
+ O 8.220000 4.150000 10.960001
+ N1 10.270000 4.550000 10.220001
+ N2 9.150001 2.720000 9.480000
+ C 22.350002 2.870000 21.500000
+ O 23.350000 2.190000 21.680002
+ N1 21.200001 2.290000 21.119999
+ N2 22.369999 4.160000 21.830002
+ C 10.070001 3.060000 1.020000
+ O 9.980000 3.550000 2.140000
+ N1 10.830001 2.000000 0.750000
+ N2 9.170000 3.500000 0.140000
+ C 13.720001 24.920002 2.200000
+ O 13.700001 25.290001 3.370000
+ N1 12.860001 25.320000 1.260000
+ N2 14.730000 24.230001 1.680000
+ C 2.420000 13.160001 9.640000
+ O 3.220000 12.230000 9.680000
+ N1 2.550000 14.310001 10.310000
+ N2 1.410000 13.110001 8.760000
+ C 9.520000 14.520000 24.320002
+ O 9.900001 14.130001 23.230001
+ N1 10.300001 14.810000 25.370003
+ N2 8.240001 14.400001 24.670000
+ C 24.590000 5.850000 10.240001
+ O 23.640001 5.110001 10.010000
+ N1 24.720001 6.790000 11.180000
+ N2 25.650002 5.790000 9.420000
+ C 7.070000 11.780001 21.420002
+ O 5.860000 11.620001 21.260002
+ N1 7.990000 10.940001 20.940001
+ N2 7.600000 12.870001 21.980001
+ C 2.060000 14.550000 17.930000
+ O 1.960000 14.010000 16.830002
+ N1 3.140000 15.120001 18.460001
+ N2 0.950000 14.580001 18.670002
+ C 4.350000 9.250001 13.440001
+ O 5.060000 9.530001 14.400001
+ N1 4.370000 8.020000 12.920000
+ N2 3.940000 10.250001 12.670001
+ C 11.760000 3.130000 14.580001
+ O 12.900001 2.680000 14.530001
+ N1 10.840001 2.980000 13.620001
+ N2 11.230000 3.840000 15.580001
+ C 11.780001 10.500001 14.340000
+ O 12.710000 9.720000 14.500000
+ N1 10.630001 10.210000 13.720001
+ N2 11.920000 11.710000 14.900002
+ C 19.910000 25.380001 21.990002
+ O 19.890001 24.360001 21.310001
+ N1 20.610001 25.490000 23.130001
+ N2 19.270000 26.520002 21.730001
+ C 17.590000 12.580000 2.720000
+ O 17.440001 12.780001 3.920000
+ N1 17.310001 13.460001 1.760000
+ N2 17.920000 11.400002 2.180000
+ C 15.020000 0.680000 17.290001
+ O 16.220001 0.770000 17.020000
+ N1 14.120001 1.540000 16.820000
+ N2 14.490002 26.310001 17.850000
+ C 23.400002 3.700000 13.210001
+ O 24.580002 3.820000 12.870001
+ N1 22.950001 3.080000 14.300001
+ N2 22.570002 4.470000 12.500000
+ C 1.330000 22.220001 7.260000
+ O 1.870000 23.320000 7.200000
+ N1 1.280000 21.320002 6.280000
+ N2 0.790000 21.770000 8.400001
+ C 7.050000 23.090000 10.250001
+ O 7.040000 22.560001 9.150001
+ N1 6.440001 22.580002 11.320001
+ N2 7.620000 24.280003 10.430001
+ C 23.950003 7.900000 0.860000
+ O 23.810001 8.810000 0.040000
+ N1 22.880001 7.230000 1.260000
+ N2 25.110001 7.490000 1.380000
+ C 20.870001 14.100000 0.190000
+ O 20.840000 15.240001 28.380001
+ N1 21.010000 13.070001 27.990000
+ N2 20.650002 13.810000 1.480000
+ C 17.950001 24.130001 9.550000
+ O 17.640001 24.760000 10.559999
+ N1 17.880001 24.690001 8.340000
+ N2 18.100000 22.800003 9.590000
+ C 26.340000 15.320001 11.110001
+ O 26.490002 16.040001 10.130000
+ N1 0.140000 15.480001 12.340001
+ N2 25.610001 14.210001 11.060000
+ C 11.300000 20.280001 28.010002
+ O 11.660000 19.470001 0.220000
+ N1 11.000000 21.560001 28.230001
+ N2 11.110001 19.930002 26.730001
+ C 20.910000 6.940000 4.140000
+ O 19.850002 7.550001 4.020000
+ N1 22.070000 7.570000 3.990000
+ N2 21.040001 5.630000 4.360000
+ C 14.370001 16.280001 16.380001
+ O 14.380001 17.460001 16.040001
+ N1 15.350000 15.750000 17.120001
+ N2 13.330001 15.510001 16.080000
+ C 3.810000 3.670000 22.850000
+ O 4.390000 4.700000 23.190001
+ N1 2.990000 2.960000 23.630001
+ N2 3.830000 3.200000 21.610001
+ C 9.910001 15.010000 15.120001
+ O 10.160000 13.830000 15.370001
+ N1 9.320001 15.390000 13.980001
+ N2 10.340000 15.970001 15.930000
+ C 26.670000 15.450001 1.950000
+ O 25.740002 16.200001 2.260000
+ N1 1.240000 15.840001 2.100000
+ N2 26.390001 14.270000 1.410000
+ C 14.210001 14.260001 24.770002
+ O 13.770000 14.360001 25.910000
+ N1 14.170000 15.260000 23.880001
+ N2 14.630001 13.080001 24.310001
+ C 13.960000 23.750000 10.120001
+ O 12.770000 23.549999 9.910001
+ N1 14.940001 23.480000 9.260000
+ N2 14.400001 24.540003 11.110001
+ C 4.660000 14.450001 23.180000
+ O 5.670000 13.970001 23.680000
+ N1 4.150000 15.630001 23.570002
+ N2 4.160000 13.920001 22.060001
+ C 17.340000 6.460000 25.459999
+ O 18.560001 6.460000 25.320000
+ N1 16.570000 6.670001 26.530001
+ N2 16.639999 6.190000 24.360001
+ C 12.600001 12.090001 27.950001
+ O 13.330001 11.750001 27.030001
+ N1 12.490001 11.390000 0.440000
+ N2 12.010001 13.290001 27.889999
+ C 15.570001 19.550001 19.170000
+ O 16.500000 20.280001 19.520000
+ N1 14.310001 19.980001 19.180000
+ N2 15.770000 18.270000 18.850000
+ C 12.130001 25.910000 21.150000
+ O 11.400002 25.000000 20.760002
+ N1 11.590000 0.350000 21.550003
+ N2 13.460001 25.980000 21.049999
+ C 22.590000 2.400000 3.060000
+ O 23.220001 2.070000 4.070000
+ N1 22.970001 3.380000 2.240000
+ N2 21.570000 1.640000 2.680000
+ C 2.650000 10.230000 22.000000
+ O 1.430000 10.160000 21.940001
+ N1 3.330000 10.420000 23.130001
+ N2 3.370000 10.130000 20.880001
+ C 17.470001 20.510002 12.380000
+ O 16.590000 19.670002 12.510000
+ N1 17.700001 21.530001 13.220000
+ N2 18.360001 20.400002 11.380000
+ C 2.820000 17.980001 13.300000
+ O 1.650000 17.660000 13.180000
+ N1 3.620000 18.130001 12.240001
+ N2 3.320000 18.360001 14.480000
+ C 7.400000 22.640001 27.000000
+ O 7.120000 23.370001 26.049999
+ N1 8.310000 21.670000 26.980001
+ N2 6.720000 22.770002 28.150002
+ C 12.230000 21.610001 3.350000
+ O 12.320002 20.450001 2.980000
+ N1 13.310001 22.170000 3.910000
+ N2 11.150000 22.390001 3.180000
+ C 5.160000 25.910000 23.840000
+ O 4.260000 25.090000 23.710001
+ N1 5.250000 0.220000 22.990000
+ N2 6.260000 25.750000 24.590000
+ C 16.170002 24.730000 23.540001
+ O 16.900002 24.850002 24.520000
+ N1 16.740000 24.600000 22.340002
+ N2 14.850000 24.930000 23.490002
+ C 21.130001 21.910002 4.360000
+ O 21.630001 22.190001 5.440001
+ N1 21.140001 22.790001 3.350000
+ N2 20.440002 20.840000 3.960000
+ C 12.790001 20.970001 7.390000
+ O 13.380001 22.020000 7.180000
+ N1 11.990000 20.730001 8.430000
+ N2 12.890000 20.020000 6.450000
+ C 25.870001 12.750001 20.860003
+ O 25.180000 13.440001 20.110001
+ N1 25.610001 11.470001 21.150000
+ N2 0.050000 13.240002 21.740000
+ C 23.920002 12.440001 0.290000
+ O 23.960001 13.660001 0.440000
+ N1 23.760002 11.940001 27.700003
+ N2 24.100000 11.500001 1.220000
+ C 3.960000 1.070000 19.060001
+ O 3.470000 0.850000 20.160000
+ N1 3.570000 0.400000 17.970001
+ N2 4.960000 1.950000 18.950001
+ C 18.530001 18.410000 27.470001
+ O 17.540001 17.760002 27.810001
+ N1 19.770000 17.910002 27.440002
+ N2 18.310001 19.710001 27.310001
+ C 7.590001 12.350000 12.980001
+ O 7.640000 13.570002 12.830001
+ N1 7.710000 11.770000 14.170000
+ N2 7.290000 11.430000 12.060001
+ C 18.680000 21.330002 16.540001
+ O 17.690001 21.040001 15.880001
+ N1 18.800001 20.940001 17.810001
+ N2 19.630001 22.180002 16.140001
+ C 23.240002 17.170002 10.720000
+ O 23.330002 16.120001 11.360001
+ N1 24.230001 17.970001 10.330000
+ N2 22.030001 17.630001 10.420000
+ C 13.910000 2.520000 2.860000
+ O 13.820001 3.730000 2.650000
+ N1 14.250001 1.620000 1.930000
+ N2 13.720001 1.950000 4.050000
+ C 21.390001 21.540001 12.430000
+ O 20.510002 22.340002 12.150001
+ N1 22.010002 21.740000 13.600000
+ N2 21.910002 20.550001 11.700001
+ C 23.300001 2.400000 8.090000
+ O 23.310001 3.470000 7.480000
+ N1 23.410000 2.380000 9.420000
+ N2 23.180000 1.280000 7.370000
+ C 15.070001 8.610001 12.540001
+ O 14.800000 7.710000 13.330001
+ N1 14.820002 9.910001 12.660000
+ N2 15.550001 8.320000 11.320001
+ C 2.450000 7.960001 25.170002
+ O 1.580000 8.830000 25.270002
+ N1 3.600000 7.990000 25.840000
+ N2 2.300000 6.940000 24.320002
+ C 9.940001 22.740002 23.780001
+ O 10.250001 22.139999 24.810001
+ N1 10.760001 22.830000 22.730000
+ N2 8.790001 23.400002 23.670002
+ C 25.940001 19.170000 24.530001
+ O 0.450000 19.010002 24.670000
+ N1 25.260000 20.260000 24.190002
+ N2 25.170002 18.090002 24.720001
+ C 25.990002 24.720001 27.710001
+ O 24.860001 24.740002 28.210001
+ N1 26.170002 25.430002 26.600000
+ N2 0.390000 24.230001 28.290003
+ C 9.450001 19.330002 14.020000
+ O 9.310000 18.280001 14.640001
+ N1 8.470000 19.970001 13.380001
+ N2 10.700001 19.740002 13.790001
+ C 17.130001 22.180002 6.140000
+ O 18.280001 22.580002 6.300001
+ N1 16.820000 20.880001 6.150000
+ N2 16.190001 23.080002 5.840001
+ C 23.960001 9.960001 18.260000
+ O 23.430002 10.780001 19.010002
+ N1 24.230001 10.210000 16.980001
+ N2 24.350002 8.780001 18.760000
+ C 23.510000 13.010001 13.720001
+ O 23.360003 12.330000 14.740001
+ N1 23.820002 12.380000 12.590000
+ N2 23.620003 14.340000 13.740001
+ C 10.880001 15.460001 20.010002
+ O 12.080001 15.380001 20.290001
+ N1 10.300001 16.400002 19.270000
+ N2 10.000000 14.460001 20.070002
+ C 1.100000 13.350000 25.100002
+ O 0.570000 14.270000 24.480001
+ N1 2.430000 13.370000 25.130001
+ N2 0.550000 12.250000 25.630001
+ C 5.440001 10.210000 17.670000
+ O 5.290000 9.510000 18.670002
+ N1 4.500000 11.030001 17.180000
+ N2 6.690001 10.330000 17.220001
+ C 23.240002 25.130001 5.290000
+ O 22.090000 25.300003 4.870000
+ N1 23.540001 24.180002 6.170001
+ N2 24.280003 25.910000 4.970000
+ C 5.040000 10.870000 5.460000
+ O 4.470000 10.040001 4.760000
+ N1 5.400000 10.580001 6.710000
+ N2 5.510000 12.010001 4.930000
+ C 0.980000 6.850000 28.070002
+ O 0.410000 7.930000 28.230001
+ N1 0.560000 5.920000 27.200001
+ N2 2.030000 6.480000 0.160000
+ C 1.700000 0.230000 24.670000
+ O 2.240000 26.380001 25.620001
+ N1 1.930000 26.610001 23.400002
+ N2 0.830000 1.230000 24.840002
+ C 17.790001 22.110003 2.170000
+ O 17.060001 23.059999 2.450000
+ N1 17.720001 20.910000 2.760000
+ N2 18.880001 22.200001 1.410000
+ C 1.350000 5.530000 12.960000
+ O 1.280000 4.480000 13.600000
+ N1 1.610000 5.510000 11.650001
+ N2 0.910000 6.650000 13.530001
+ C 11.030001 0.900000 18.050001
+ O 11.670000 26.600000 17.770000
+ N1 11.680001 1.890000 18.660000
+ N2 9.790000 1.160000 17.630001
+ C 24.700001 20.540001 7.930000
+ O 25.560001 19.660000 7.890000
+ N1 24.120003 20.910000 6.790000
+ N2 24.420002 21.200001 9.060000
+ C 13.840000 21.980001 21.290001
+ O 14.350000 22.950001 20.730001
+ N1 14.390000 21.360001 22.340002
+ N2 12.660000 21.500000 20.880001
+ C 18.550001 17.120001 11.040001
+ O 19.470001 17.230000 11.850000
+ N1 18.740002 17.770000 9.890000
+ N2 17.680000 16.110001 11.020000
+ C 9.410001 5.570001 25.890003
+ O 10.310000 4.730000 25.870001
+ N1 8.290001 5.290000 25.230000
+ N2 9.660000 6.800000 26.320002
+ C 13.110001 18.290001 12.550001
+ O 13.130001 19.490002 12.270001
+ N1 12.030001 17.510000 12.440001
+ N2 14.250001 17.740000 12.970000
+ C 22.620001 9.330000 12.590000
+ O 23.460003 9.810000 11.830001
+ N1 22.390001 9.830000 13.810000
+ N2 22.170000 8.080000 12.450000
+ C 12.580000 16.990002 6.790000
+ O 11.570001 16.680000 6.160001
+ N1 12.530001 17.220001 8.110001
+ N2 13.810000 17.130001 6.310000
+ C 18.430000 25.710001 4.810000
+ O 17.330000 25.590000 5.350000
+ N1 18.750002 24.880001 3.810000
+ N2 19.390001 26.620003 5.010000
+ C 9.610001 9.030001 0.920000
+ O 9.320001 9.170000 2.110000
+ N1 8.880001 9.520000 28.549999
+ N2 10.860001 8.670000 0.650000
+ C 21.230001 18.260000 14.930000
+ O 21.730001 18.620001 16.000000
+ N1 20.480001 19.080002 14.190001
+ N2 21.450003 17.080000 14.360001
+ C 2.670000 20.570002 27.930002
+ O 2.160000 20.080002 0.290000
+ N1 3.090000 21.840000 27.930002
+ N2 2.570000 19.980001 26.740000
+ C 4.080000 1.700000 14.140000
+ O 3.990000 1.750000 15.370001
+ N1 4.300000 2.820000 13.450001
+ N2 3.980000 0.530000 13.500000
+ C 8.700001 20.430000 19.810001
+ O 9.680000 21.049999 20.220001
+ N1 8.740000 19.110001 19.660000
+ N2 7.490000 20.910000 19.500000
+ C 5.150001 23.450001 20.040001
+ O 6.330000 23.770000 19.920002
+ N1 4.160000 24.170000 19.500000
+ N2 4.860000 22.350002 20.750000
+ C 0.370000 2.080000 5.770000
+ O 1.570000 1.850000 5.780000
+ N1 26.470001 2.140000 6.970000
+ N2 26.260002 2.110000 4.700000
+ C 24.890001 26.270000 11.600000
+ O 24.209999 0.010000 10.690001
+ N1 24.490002 26.120003 12.860001
+ N2 26.200001 26.040001 11.430000
+ C 24.310001 0.700000 16.830002
+ O 24.010000 0.810000 15.650001
+ N1 23.860001 1.490000 17.810001
+ N2 25.240002 26.610001 17.350002
+ C 24.350002 9.750000 6.020000
+ O 24.830000 9.110001 6.950001
+ N1 25.000000 9.820001 4.850000
+ N2 23.170002 10.350000 6.130000
+ C 10.400001 7.390000 21.870001
+ O 10.940001 6.320000 21.570000
+ N1 9.670001 7.460001 22.990000
+ N2 10.460000 8.430000 21.040001
+ C 6.880000 16.300001 21.410000
+ O 7.390000 15.670000 20.480001
+ N1 5.910000 17.130001 21.030003
+ N2 7.430000 16.470001 22.610001
+ C 9.250001 23.900002 17.470001
+ O 8.290001 23.150002 17.300001
+ N1 9.510000 24.860001 16.580002
+ N2 9.970000 23.790001 18.590000
+ C 17.600000 1.280000 2.540000
+ O 18.200001 1.510000 1.490000
+ N1 16.800001 0.220000 2.680000
+ N2 17.620001 2.210000 3.500000
+ C 4.250000 18.810001 3.510000
+ O 3.790000 17.790001 3.010000
+ N1 4.150000 19.090000 4.810000
+ N2 4.940000 19.690001 2.780000
+ C 9.440001 1.480000 24.090002
+ O 8.550000 2.160000 23.590002
+ N1 9.680000 0.180000 23.850002
+ N2 10.440001 2.010000 24.780003
+ C 13.490001 22.820000 17.150000
+ O 12.850000 22.660000 16.110001
+ N1 14.710001 22.430000 17.510000
+ N2 12.910000 23.490002 18.150002
+ C 17.120001 24.880001 19.220001
+ O 16.250002 25.420000 19.900002
+ N1 17.810001 25.459999 18.240002
+ N2 17.350002 23.570002 19.390001
+ C 8.050001 26.130001 7.160000
+ O 8.630000 25.459999 8.020000
+ N1 7.830000 25.570002 5.960000
+ N2 7.720000 0.680000 7.380000
+ C 15.950001 11.650001 9.080001
+ O 15.070001 11.130000 9.760000
+ N1 17.040001 12.250000 9.550000
+ N2 15.860001 11.510000 7.750000
+ C 18.940001 23.030003 26.480003
+ O 19.660000 22.180002 27.000000
+ N1 19.410002 24.030001 25.730001
+ N2 17.640001 22.770002 26.560001
+ C 13.170000 8.210000 17.620001
+ O 12.350000 8.040000 18.520000
+ N1 13.400001 7.300000 16.680000
+ N2 13.600000 9.450001 17.370001
+ C 15.600000 13.840000 13.420000
+ O 15.270000 14.950001 13.010001
+ N1 16.650002 13.260001 12.840000
+ N2 15.010000 13.290001 14.480000
+ C 13.060001 5.560000 27.980001
+ O 12.820001 6.640000 27.430000
+ N1 12.520000 4.410000 27.570002
+ N2 13.770000 5.530000 0.470000
+ C 21.700001 5.500000 26.000002
+ O 22.770002 4.910000 25.950001
+ N1 21.140001 6.100000 27.060001
+ N2 21.020000 5.480000 24.850002
+ C 15.500001 1.810000 22.770002
+ O 14.310001 1.590000 22.600000
+ N1 15.970001 3.060000 22.800003
+ N2 16.400002 0.830000 22.590000
+ C 12.730000 17.990002 22.290001
+ O 12.770000 19.100000 22.840002
+ N1 11.910001 17.090000 22.820000
+ N2 13.590001 17.640001 21.330002
+ C 15.090000 20.360001 28.620003
+ O 15.610001 20.660000 27.550001
+ N1 14.050001 20.990002 0.530000
+ N2 15.400001 19.230001 0.630000
+ C 22.450001 20.820000 21.610001
+ O 21.670000 19.870001 21.660002
+ N1 22.040001 22.080002 21.750002
+ N2 23.770000 20.740002 21.470001
+ C 19.920002 9.330000 0.210000
+ O 20.130001 10.470000 28.440001
+ N1 18.960001 8.560000 28.340000
+ N2 20.400002 8.930000 1.380000
+ C 0.560000 0.780000 14.990001
+ O 0.250000 26.400002 14.520000
+ N1 0.300000 1.940000 14.390000
+ N2 1.230000 0.870000 16.140001
+ C 8.320000 11.480000 7.960001
+ O 8.100000 11.380000 9.170000
+ N1 8.900001 10.470000 7.300000
+ N2 8.360001 12.550001 7.160000
+ C 20.120001 13.600000 11.270000
+ O 18.930000 13.540001 11.580001
+ N1 20.690001 12.490001 10.800000
+ N2 20.820000 14.740001 11.230000
+ C 6.490001 17.090000 13.420000
+ O 6.260000 18.260000 13.110001
+ N1 6.890000 16.750000 14.650001
+ N2 6.170001 16.049999 12.650002
+ C 7.520000 7.690001 13.260001
+ O 8.330001 8.620001 13.320000
+ N1 7.160000 7.230000 12.070000
+ N2 7.160000 6.970000 14.330001
+ C 3.910000 15.790001 6.330000
+ O 4.350000 16.860001 6.740000
+ N1 3.680000 15.620001 5.030000
+ N2 3.740000 14.750000 7.150001
+ C 11.570001 3.390000 7.440000
+ O 11.220001 4.560000 7.370000
+ N1 11.020000 2.520000 6.580000
+ N2 12.170000 2.920000 8.530001
+ C 12.680000 10.480001 3.610000
+ O 12.920000 9.580001 2.810000
+ N1 13.240002 11.680001 3.410000
+ N2 11.920000 10.190001 4.670000
+ C 15.830001 1.230000 7.700000
+ O 16.350000 0.480000 8.520000
+ N1 15.150002 2.320000 8.070001
+ N2 15.800000 1.060000 6.370000
+ C 26.150000 22.240002 16.190001
+ O 25.330002 22.720001 16.970001
+ N1 25.750000 21.200001 15.450001
+ N2 0.710000 22.690001 16.110001
+ C 21.950001 24.860001 14.540001
+ O 20.940001 24.170000 14.440001
+ N1 23.160002 24.360001 14.830000
+ N2 21.850002 26.190002 14.420000
+ C 6.540000 8.180000 23.520000
+ O 7.360001 8.870000 24.120003
+ N1 6.150000 6.940000 23.810001
+ N2 5.890000 8.730000 22.490002
+ C 16.430000 10.920000 22.980001
+ O 15.330001 11.060000 22.440002
+ N1 16.760002 9.750000 23.530003
+ N2 17.400002 11.840000 22.980001
+ C 21.320002 24.700001 0.500000
+ O 20.330000 24.840002 1.220000
+ N1 21.490002 25.230000 27.930002
+ N2 22.390001 24.050003 0.970000
+ C 24.830000 9.460000 25.090000
+ O 23.640001 9.620001 24.840002
+ N1 25.260000 9.210001 26.330002
+ N2 25.860003 9.570000 24.250002
+ C 13.860001 4.980000 10.660001
+ O 13.280001 5.920000 10.130000
+ N1 13.170000 4.100000 11.400002
+ N2 15.120001 4.590000 10.460000
+ C 18.220001 16.970001 15.630001
+ O 18.820002 15.920001 15.840001
+ N1 18.080002 17.870001 16.600000
+ N2 17.590000 17.200001 14.480000
+ C 4.410000 15.060000 0.710000
+ O 5.440001 15.580001 0.290000
+ N1 3.330000 14.750000 28.620003
+ N2 4.420000 14.720001 2.000000
+ C 1.060000 4.400000 17.889999
+ O 26.630001 4.860000 17.990002
+ N1 1.580000 3.950000 16.750000
+ N2 1.970000 4.510000 18.870001
+ C 1.190000 16.490000 21.740000
+ O 1.860000 15.680000 21.110001
+ N1 1.110000 16.650002 23.059999
+ N2 0.590000 17.510000 21.119999
+ C 0.880000 9.330000 10.680000
+ O 0.750000 8.130000 10.910001
+ N1 2.080000 9.800000 10.310000
+ N2 26.550003 10.180000 10.760001
+ C 9.550000 22.150002 6.080000
+ O 9.790000 23.310001 5.760000
+ N1 10.010000 21.010000 5.540000
+ N2 8.680000 21.840000 7.050000
+ C 5.180000 21.500000 24.780003
+ O 4.110000 21.860001 25.260000
+ N1 5.660000 22.290001 23.820002
+ N2 5.950000 20.459999 25.130001
+ C 15.050001 15.340000 0.790000
+ O 15.310000 16.310001 1.490000
+ N1 15.680000 15.170001 28.270000
+ N2 14.170000 14.470000 1.280000
+ C 26.610001 2.060000 20.980000
+ O 26.360001 1.210000 21.820002
+ N1 1.170000 2.130000 20.530003
+ N2 25.730001 2.830000 20.320000
+ C 16.690001 14.750000 21.430000
+ O 15.920001 14.010000 22.030001
+ N1 16.280001 15.240001 20.260000
+ N2 17.889999 15.010000 21.950001
+ C 23.820002 13.920001 25.110001
+ O 22.720001 13.660001 25.590000
+ N1 24.440001 15.080000 25.300003
+ N2 24.430000 13.100000 24.250002
+ C 1.200000 23.160002 23.850002
+ O 0.130000 22.600000 23.620003
+ N1 1.980000 23.560001 22.840002
+ N2 1.660000 23.350000 25.090000
+ C 23.100002 7.940001 21.630001
+ O 23.290001 7.220001 20.650002
+ N1 23.549999 7.670000 22.850000
+ N2 22.550001 9.140000 21.420002
+ C 20.960003 26.410000 18.250000
+ O 21.460001 26.370001 19.370001
+ N1 20.740002 25.260000 17.620001
+ N2 20.350000 0.740000 17.680000
+ C 7.690001 3.030000 14.970001
+ O 7.590001 1.940000 14.400001
+ N1 7.980000 4.130000 14.280001
+ N2 7.670000 3.170000 16.290001
+ C 0.600000 11.570001 13.810000
+ O 0.160000 12.540001 13.190001
+ N1 26.610001 10.420000 13.790001
+ N2 1.780000 11.410000 14.410001
+ C 15.630001 19.260002 9.000000
+ O 15.750000 18.750002 7.890000
+ N1 15.350000 18.660000 10.150002
+ N2 15.850000 20.570002 9.120001
+ C 11.220001 12.470001 11.230000
+ O 12.010001 11.620001 10.820000
+ N1 11.510000 13.250000 12.270001
+ N2 10.130000 12.750001 10.510000
+ C 6.190000 17.310001 25.600002
+ O 5.860000 17.700001 24.480001
+ N1 5.200000 16.940001 26.410000
+ N2 7.440000 17.140001 26.040001
+ C 9.780001 12.390001 3.800000
+ O 9.290000 11.700001 4.690000
+ N1 10.620001 13.400001 4.030000
+ N2 9.560000 12.080001 2.520000
+ C 8.680000 23.750000 13.780001
+ O 7.480000 23.910000 13.580000
+ N1 9.210001 22.650002 14.320001
+ N2 9.530001 24.720001 13.460001
diff --git a/regtest/multicolvar/rt-two-filter/Makefile b/regtest/multicolvar/rt-two-filter/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/multicolvar/rt-two-filter/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-two-filter/colv.reference b/regtest/multicolvar/rt-two-filter/colv.reference
new file mode 100644
index 000000000..b28db1691
--- /dev/null
+++ b/regtest/multicolvar/rt-two-filter/colv.reference
@@ -0,0 +1,2 @@
+#! FIELDS time c2.morethan
+ 0.000000 24.263966
diff --git a/regtest/multicolvar/rt-two-filter/config b/regtest/multicolvar/rt-two-filter/config
new file mode 100644
index 000000000..2980bbcf6
--- /dev/null
+++ b/regtest/multicolvar/rt-two-filter/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" #--debug-forces forces.num"
diff --git a/regtest/multicolvar/rt-two-filter/forces.reference b/regtest/multicolvar/rt-two-filter/forces.reference
new file mode 100644
index 000000000..30e6f61e5
--- /dev/null
+++ b/regtest/multicolvar/rt-two-filter/forces.reference
@@ -0,0 +1,514 @@
+512
+-31.5802 -25.1402 -38.0906
+X -0.0000 -0.0000 -0.0000
+X -0.0000 0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X -0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0000 0.0001 -0.0001
+X -0.0249 -0.0104 0.0234
+X 0.4724 1.4578 -1.2042
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 0.0000
+X -0.0004 -0.0001 -0.0002
+X -0.0014 0.0558 -0.0301
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0011 -0.0025 -0.0009
+X 0.8962 0.5009 -0.3402
+X -0.0000 -0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0006 -0.0005 0.0001
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0000 0.0000 0.0000
+X 0.0279 0.0100 -0.0724
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0000 -0.0000 -0.0000
+X 0.0005 0.0005 0.0003
+X 7.9185 -3.6869 7.8103
+X 0.0000 0.0000 0.0000
+X -0.0000 -0.0001 0.0001
+X -0.1417 0.4391 0.0437
+X 0.0000 0.0000 0.0000
+X -0.0003 0.0009 0.0007
+X -0.0008 0.0011 -0.0008
+X -0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.9859 -0.4297 -0.0237
+X 0.0001 0.0007 0.0002
+X 0.0000 0.0000 0.0000
+X -0.0000 0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0000 0.0000 0.0000
+X -0.0148 0.0070 -0.0054
+X 0.0000 -0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X 0.0002 0.0000 -0.0001
+X -0.1397 0.4619 -0.0318
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0000 0.0000 -0.0000
+X 0.0182 -0.0125 0.0208
+X 0.0000 0.0000 0.0000
+X 0.0006 -0.0014 -0.0006
+X 0.0000 0.0000 0.0000
+X -0.0000 0.0000 -0.0000
+X -0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0290 -0.3369 -0.1076
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.1745 -0.0144 -0.0101
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0088 -0.0050 0.0266
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 -0.0000
+X 0.0001 -0.0000 0.0001
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.2774 0.6278 0.0963
+X -7.6302 3.3701 -8.3148
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X 0.0853 0.0127 0.0679
+X -0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.1789 -0.0695 0.3061
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X -0.0124 -0.0357 0.0493
+X 0.0000 -0.0000 0.0000
+X -0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 0.0000
+X -0.0001 -0.0004 -0.0001
+X 0.0000 -0.0000 -0.0000
+X 0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0012 0.0017 0.0007
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0406 0.0136 0.0037
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 0.0000
+X 0.6070 -0.8246 0.9906
+X -0.8594 -0.4078 0.1852
+X 0.0000 0.0000 0.0000
+X -0.0006 0.0005 -0.0004
+X 0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0000 0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X 0.0067 -0.1945 0.1144
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 0.0000
+X 0.1336 -0.2647 -0.0817
+X -0.0000 -0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X -0.3817 -1.5865 1.2036
+X 0.2385 0.9218 -0.7186
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
diff --git a/regtest/multicolvar/rt-two-filter/gas-one.xyz b/regtest/multicolvar/rt-two-filter/gas-one.xyz
new file mode 100644
index 000000000..efb861494
--- /dev/null
+++ b/regtest/multicolvar/rt-two-filter/gas-one.xyz
@@ -0,0 +1,514 @@
+512
+ 100. 100. 100.
+ Ar 53.270000 79.690002 59.620003
+ Ar 60.550003 89.610001 49.860001
+ Ar 55.090004 86.040001 58.139999
+ Ar 73.790001 85.700005 56.630001
+ Ar 60.940002 93.419998 54.389999
+ Ar 66.580002 90.650009 66.350006
+ Ar 69.570000 92.270004 58.310005
+ Ar 70.040001 82.500000 43.400002
+ Ar 4.060000 52.110004 22.790001
+ Ar 102.890007 101.150009 12.970000
+ Ar 78.030006 82.930000 62.450005
+ Ar 63.820004 85.860001 67.580002
+ Ar 69.730003 78.470009 42.260002
+ Ar 53.450005 90.340004 56.630001
+ Ar 76.640007 95.090012 66.440002
+ Ar 74.910004 83.160004 64.590004
+ Ar 56.490002 87.430000 54.930000
+ Ar 67.400002 75.460007 53.360004
+ Ar 79.490005 84.030006 59.430004
+ Ar 74.620003 81.410004 68.070000
+ Ar 66.940002 92.830002 55.400005
+ Ar 57.740002 82.270004 47.730003
+ Ar 8.920000 100.880005 38.700001
+ Ar 56.030003 80.940010 44.540001
+ Ar 74.230003 70.900002 44.669998
+ Ar 56.570000 68.980003 58.410000
+ Ar 56.750000 86.510002 67.440002
+ Ar 55.920006 92.020004 91.620010
+ Ar 60.890003 82.850006 50.800003
+ Ar 57.410004 74.320000 57.200005
+ Ar 65.660004 70.950005 55.060001
+ Ar 64.360001 95.930008 49.389999
+ Ar 75.550003 94.650002 49.500004
+ Ar 71.600006 79.709999 59.230003
+ Ar 81.900009 79.250000 53.200001
+ Ar 51.200005 82.029999 51.820000
+ Ar 67.490005 86.810005 69.100006
+ Ar 79.180000 90.270004 60.100002
+ Ar 102.770004 93.600006 53.980003
+ Ar 67.349998 83.520004 72.650002
+ Ar 67.669998 84.030006 46.270004
+ Ar 61.630001 96.030006 60.220001
+ Ar 73.630005 72.340004 50.960003
+ Ar 68.380005 85.330002 49.770004
+ Ar 55.680004 84.550011 63.600002
+ Ar 64.020004 37.620003 83.360001
+ Ar 52.750000 85.800011 54.840004
+ Ar 75.630005 88.510010 65.959999
+ Ar 62.590004 96.820000 65.190002
+ Ar 64.140007 89.669998 48.890003
+ Ar 72.139999 100.440002 63.279999
+ Ar 9.320001 89.940002 53.650002
+ Ar 73.020004 89.760010 63.580002
+ Ar 57.630005 90.490005 53.910004
+ Ar 59.950005 75.560005 52.080002
+ Ar 59.740005 93.930008 62.610001
+ Ar 71.770004 97.480003 59.220005
+ Ar 71.090004 81.870003 52.480003
+ Ar 62.070004 76.200005 58.060001
+ Ar 58.660004 89.270004 65.290001
+ Ar 72.240005 79.860008 47.959999
+ Ar 66.870003 92.150002 48.790001
+ Ar 59.540005 94.190002 57.760006
+ Ar 64.250000 90.770004 63.360004
+ Ar 70.670006 92.990005 61.870003
+ Ar 72.500008 72.870003 47.140003
+ Ar 22.310001 73.250000 22.000000
+ Ar 74.610001 69.280006 48.520004
+ Ar 66.279999 96.730003 56.600002
+ Ar 77.100006 83.470001 56.590004
+ Ar 59.020004 77.770004 63.320004
+ Ar 28.870001 101.040001 64.740005
+ Ar 12.560000 31.250002 5.420001
+ Ar 78.010010 84.620010 49.650002
+ Ar 79.000008 74.260002 60.210003
+ Ar 69.800003 74.770004 44.080002
+ Ar 59.030003 70.120003 61.040001
+ Ar 77.680008 77.640007 60.610004
+ Ar 64.250000 81.850006 59.529999
+ Ar 51.740002 87.340004 58.010002
+ Ar 72.010002 72.150002 61.220001
+ Ar 74.410004 91.760010 67.750000
+ Ar 61.790005 87.660004 70.780006
+ Ar 65.880005 73.350006 65.320007
+ Ar 71.350006 79.390007 54.860001
+ Ar 38.460003 15.800000 26.650002
+ Ar 63.480003 84.910004 57.800003
+ Ar 75.090004 82.099998 45.790001
+ Ar 50.670006 75.400002 57.880001
+ Ar 81.010010 91.590004 62.860001
+ Ar 62.130005 73.389999 55.600006
+ Ar 76.970001 95.100006 60.730003
+ Ar 76.580002 91.500008 57.300003
+ Ar 82.140007 82.800003 49.990002
+ Ar 67.130005 79.490005 75.360001
+ Ar 68.350006 68.370003 55.350002
+ Ar 77.860001 77.300003 47.880001
+ Ar 74.800003 84.739998 48.260002
+ Ar 56.590004 93.730003 60.110001
+ Ar 62.950001 77.030006 47.770004
+ Ar 55.910000 87.960007 61.330002
+ Ar 56.959999 82.980003 60.310001
+ Ar 55.630001 69.990005 62.270004
+ Ar 58.780003 86.540001 58.850002
+ Ar 68.990005 20.790001 3.330000
+ Ar 58.760002 95.690002 73.300003
+ Ar 74.880005 94.529999 57.930000
+ Ar 32.210003 63.410000 67.550003
+ Ar 69.360001 77.960007 51.480003
+ Ar 55.310001 83.750000 70.740005
+ Ar 63.980003 85.779999 50.740005
+ Ar 82.130005 77.160004 62.140003
+ Ar 61.410004 79.860008 60.550003
+ Ar 66.220001 83.070000 68.080002
+ Ar 58.370003 79.850006 57.770004
+ Ar 71.680000 82.809998 69.960007
+ Ar 81.990005 83.480003 56.639999
+ Ar 72.410004 86.740005 65.970001
+ Ar 68.350006 95.500000 48.570004
+ Ar 75.710007 75.600006 50.639999
+ Ar 0.470000 26.810001 85.090012
+ Ar 53.820004 88.760002 67.440002
+ Ar 68.480003 88.680000 57.860001
+ Ar 74.889999 81.720001 54.130001
+ Ar 60.570000 77.720001 70.169998
+ Ar 60.580002 83.830002 64.440002
+ Ar 69.190002 85.190002 63.880005
+ Ar 44.710003 16.500000 65.630005
+ Ar 53.890003 88.080002 47.230000
+ Ar 66.870003 88.830002 61.780006
+ Ar 75.770004 72.260002 54.200001
+ Ar 81.300003 87.389999 63.560005
+ Ar 73.620003 93.960007 54.510002
+ Ar 55.020004 78.690002 50.930004
+ Ar 66.090004 78.270004 41.160004
+ Ar 58.160004 81.010010 63.870003
+ Ar 64.280006 81.720001 74.220001
+ Ar 50.459999 70.160004 57.610001
+ Ar 63.760002 73.050003 62.210003
+ Ar 69.120003 73.110001 47.050003
+ Ar 4.600000 99.420006 99.090004
+ Ar 67.000000 88.360001 51.020004
+ Ar 7.190001 66.160004 50.790005
+ Ar 18.790001 8.690001 91.050003
+ Ar 71.279999 70.370003 49.529999
+ Ar 68.690002 88.489998 47.660004
+ Ar 53.400002 84.560005 66.310005
+ Ar 63.200001 79.690002 68.529999
+ Ar 69.059998 79.400009 45.930004
+ Ar 74.430000 97.090004 52.070004
+ Ar 67.380005 89.320000 71.810005
+ Ar 67.740005 98.540001 59.970001
+ Ar 61.970005 96.889999 56.070004
+ Ar 64.470001 76.830002 65.740005
+ Ar 60.920006 81.800003 72.860001
+ Ar 80.090012 86.590004 55.100002
+ Ar 60.020004 86.780006 52.790001
+ Ar 52.750000 82.970001 58.390003
+ Ar 13.430000 78.570007 64.800003
+ Ar 76.330002 74.590004 57.120003
+ Ar 52.930000 89.550011 53.180004
+ Ar 69.470001 89.220009 64.240005
+ Ar 61.780006 92.460007 44.940002
+ Ar 71.430000 83.570007 49.669998
+ Ar 75.309998 74.960007 61.750000
+ Ar 80.309998 78.720001 49.950005
+ Ar 62.690006 81.320000 45.940002
+ Ar 70.540001 88.840012 68.590004
+ Ar 9.190001 27.980001 0.730000
+ Ar 66.730003 77.460007 71.630005
+ Ar 68.590004 96.480011 68.430008
+ Ar 69.900002 70.370003 59.020004
+ Ar 57.860001 83.600006 53.270000
+ Ar 49.180000 73.890007 33.220001
+ Ar 67.680000 97.550003 53.400002
+ Ar 70.400002 89.790001 60.910000
+ Ar 60.750004 84.220001 60.420002
+ Ar 67.610001 74.630005 34.080002
+ Ar 83.850006 37.810001 75.570000
+ Ar 63.780003 92.270004 56.600002
+ Ar 63.630005 78.480003 43.670002
+ Ar 74.170006 88.620003 69.610001
+ Ar 80.589996 86.580002 51.200005
+ Ar 68.610008 73.389999 50.800003
+ Ar 65.930008 75.770004 44.970001
+ Ar 70.660004 85.380005 54.360004
+ Ar 61.590004 92.400009 65.810005
+ Ar 81.900009 79.460007 58.180004
+ Ar 66.090004 50.610004 7.610001
+ Ar 7.960001 103.330002 99.160004
+ Ar 56.370003 82.680008 67.120003
+ Ar 63.780003 75.990005 69.040001
+ Ar 83.770004 82.220001 53.440002
+ Ar 51.460003 86.839996 62.750000
+ Ar 57.120003 89.669998 58.100006
+ Ar 68.669998 77.640007 61.910004
+ Ar 91.200012 70.070007 68.440002
+ Ar 60.070004 79.320000 46.870003
+ Ar 67.990005 76.559998 48.180004
+ Ar 24.030001 55.990005 66.440002
+ Ar 65.000008 93.680000 66.990005
+ Ar 62.040005 91.970001 60.530006
+ Ar 82.200005 71.500008 59.459999
+ Ar 74.150002 85.950005 43.710003
+ Ar 43.340000 103.390007 24.139999
+ Ar 73.670006 93.010010 46.940002
+ Ar 55.190002 91.310005 49.680004
+ Ar 1.870000 3.760000 81.970001
+ Ar 80.270004 91.030006 50.370003
+ Ar 19.560001 12.230000 53.690002
+ Ar 78.090004 85.980003 44.220005
+ Ar 72.010002 80.890007 75.790009
+ Ar 65.010002 95.000000 60.140003
+ Ar 64.980003 54.640003 94.130005
+ Ar 77.410004 87.000008 57.360001
+ Ar 68.220001 76.350006 65.440002
+ Ar 74.750000 70.660004 65.250000
+ Ar 80.180008 94.090004 67.190002
+ Ar 76.099998 91.820000 62.470001
+ Ar 78.150009 87.050011 61.290001
+ Ar 67.250000 85.000000 42.540001
+ Ar 62.190002 78.540009 50.830002
+ Ar 73.100006 90.180008 49.230003
+ Ar 59.640003 89.830009 68.550003
+ Ar 70.639999 91.950005 54.010002
+ Ar 83.889999 64.560005 63.440002
+ Ar 75.610001 88.639999 55.000004
+ Ar 61.920006 82.570000 41.430000
+ Ar 62.420002 90.090012 52.800003
+ Ar 58.110004 85.350006 49.290005
+ Ar 89.850006 0.330000 63.680004
+ Ar 45.660000 74.150002 36.430000
+ Ar 46.180000 76.310005 89.960007
+ Ar 77.389999 93.110008 70.070007
+ Ar 66.300003 81.170006 44.150005
+ Ar 77.030006 78.910004 52.010002
+ Ar 76.910004 91.070007 49.050003
+ Ar 80.919998 87.450012 59.240002
+ Ar 78.840004 94.210007 50.410004
+ Ar 55.370003 83.240005 16.530001
+ Ar 73.580002 85.000000 52.560001
+ Ar 78.050003 89.320000 52.290001
+ Ar 71.980003 83.030006 46.260002
+ Ar 73.080002 91.820000 59.070000
+ Ar 60.450001 73.400002 59.330002
+ Ar 71.900009 86.880005 61.590004
+ Ar 55.290001 84.479996 46.610001
+ Ar 58.910004 76.660004 59.910004
+ Ar 75.260002 86.510002 63.030006
+ Ar 66.410004 87.490005 65.270004
+ Ar 48.340000 37.830002 2.470000
+ Ar 73.340004 78.450005 70.450005
+ Ar 74.670006 76.139999 53.900002
+ Ar 54.010002 81.450005 63.650002
+ Ar 57.290001 23.560001 45.520000
+ Ar 65.180000 86.480011 47.280003
+ Ar 74.830002 82.169998 50.370003
+ Ar 84.770004 87.960007 56.220001
+ Ar 61.730003 88.370010 59.820004
+ Ar 57.910004 95.800011 55.070004
+ Ar 81.210007 100.660011 23.150002
+ Ar 29.630001 42.239998 99.920006
+ Ar 58.490005 79.140007 50.630001
+ Ar 69.860008 90.280006 50.690002
+ Ar 69.849998 79.700005 71.410004
+ Ar 63.030006 99.130005 59.800003
+ Ar 59.180000 86.480011 62.580002
+ Ar 67.370003 93.779999 63.110004
+ Ar 75.040001 97.470009 62.900005
+ Ar 75.360001 85.330002 67.790001
+ Ar 72.209999 77.100006 63.440002
+ Ar 82.820007 48.560005 73.360001
+ Ar 57.560001 85.680008 12.600001
+ Ar 60.600006 90.989998 72.600006
+ Ar 70.760002 79.770004 67.000000
+ Ar 82.949997 75.330002 58.650002
+ Ar 70.180000 95.360001 65.320007
+ Ar 66.440002 85.880005 53.500004
+ Ar 58.270000 53.960003 14.220000
+ Ar 79.889999 90.430000 56.230003
+ Ar 82.420006 55.190002 9.530001
+ Ar 77.030006 72.560005 48.680000
+ Ar 74.490005 78.540009 65.880005
+ Ar 69.300003 79.690002 38.279999
+ Ar 70.650009 91.070007 46.639999
+ Ar 63.390003 75.330002 53.120003
+ Ar 53.060001 55.270004 103.960007
+ Ar 64.690002 88.460007 55.910000
+ Ar 79.850006 76.390007 57.220001
+ Ar 78.810005 88.070000 47.490002
+ Ar 70.580002 85.250008 58.340000
+ Ar 68.480003 73.720001 60.200005
+ Ar 61.790005 76.450005 61.460003
+ Ar 51.150002 74.430000 100.540009
+ Ar 53.630005 81.129997 54.190002
+ Ar 18.360001 8.260000 101.470001
+ Ar 67.110001 99.330002 35.660004
+ Ar 56.570000 75.710007 53.840004
+ Ar 60.470005 86.690002 74.150002
+ Ar 64.940002 90.910004 41.860004
+ Ar 52.490002 85.290001 49.370003
+ Ar 75.060005 91.580002 52.360001
+ Ar 63.740002 94.080002 63.330002
+ Ar 62.450005 89.130005 66.350006
+ Ar 71.250008 4.160000 2.530000
+ Ar 59.000000 84.770004 71.250008
+ Ar 62.450005 92.360001 69.260002
+ Ar 87.910004 88.650009 65.830002
+ Ar 56.450005 87.940002 51.170002
+ Ar 72.440002 76.960007 46.180000
+ Ar 72.150002 83.380005 61.100002
+ Ar 81.800003 85.200005 66.390007
+ Ar 70.860001 92.020004 66.990005
+ Ar 78.100006 91.370003 66.099998
+ Ar 65.460007 89.790001 45.600006
+ Ar 32.160000 32.870003 11.700001
+ Ar 9.930000 48.790001 74.690002
+ Ar 82.020004 83.680000 62.790001
+ Ar 60.570000 80.550003 53.640003
+ Ar 67.680000 81.990005 40.770000
+ Ar 70.540001 101.230003 58.880005
+ Ar 25.770000 75.800003 82.720001
+ Ar 69.870003 69.000000 63.760002
+ Ar 56.889999 79.500000 60.910000
+ Ar 70.650009 76.200005 69.709999
+ Ar 100.470009 48.100006 96.610001
+ Ar 78.100006 85.810005 65.260002
+ Ar 56.440002 84.680008 43.040005
+ Ar 65.230003 74.380005 58.070000
+ Ar 61.220001 84.910004 46.530003
+ Ar 92.440002 83.940002 44.630005
+ Ar 57.610001 80.760002 71.180008
+ Ar 92.590012 41.870003 102.070007
+ Ar 44.730000 83.480003 23.380001
+ Ar 60.100002 83.200005 56.730003
+ Ar 62.380005 74.140007 65.570000
+ Ar 71.730003 86.559998 46.770000
+ Ar 65.720001 78.540009 58.870003
+ Ar 67.590004 81.139999 52.350002
+ Ar 81.210007 97.310013 52.580002
+ Ar 79.480003 93.120003 53.760002
+ Ar 71.450005 86.800003 50.430000
+ Ar 72.850006 95.480003 68.139999
+ Ar 61.450005 79.630005 65.190002
+ Ar 59.720001 96.279999 51.760002
+ Ar 60.300003 86.940002 15.510001
+ Ar 71.360001 70.980003 53.620003
+ Ar 56.150002 91.630005 63.320004
+ Ar 72.740005 73.210007 57.780003
+ Ar 77.790001 81.210007 48.470001
+ Ar 35.230003 61.990005 41.560001
+ Ar 73.820007 98.760002 66.060005
+ Ar 65.250000 76.450005 61.690002
+ Ar 69.980003 95.639999 55.930004
+ Ar 72.330002 89.210007 53.020000
+ Ar 68.310005 89.050003 54.270000
+ Ar 73.540009 94.610001 61.190002
+ Ar 65.660004 79.530006 47.350002
+ Ar 34.800003 58.960003 15.180001
+ Ar 66.070007 70.330002 59.240002
+ Ar 44.510002 1.950000 24.750002
+ Ar 67.020004 98.919998 48.370003
+ Ar 69.500000 87.120010 44.060001
+ Ar 69.040001 53.890003 2.150000
+ Ar 56.180000 78.730003 47.299999
+ Ar 64.310005 94.730003 54.120003
+ Ar 77.370003 85.350006 53.270000
+ Ar 65.040001 85.860001 71.200005
+ Ar 44.050003 35.450001 50.690002
+ Ar 50.490002 40.490002 104.860001
+ Ar 77.800003 82.610008 66.889999
+ Ar 59.750004 85.810005 43.360004
+ Ar 96.480011 29.030001 64.140007
+ Ar 50.040001 90.440002 17.330000
+ Ar 62.940002 78.680008 72.260002
+ Ar 72.460007 89.090004 56.470001
+ Ar 62.550003 92.920006 50.380001
+ Ar 82.420006 74.330002 54.700005
+ Ar 59.770004 81.520004 68.080002
+ Ar 64.989998 82.000008 55.970001
+ Ar 75.020004 88.209999 46.550003
+ Ar 65.760002 81.160004 71.029999
+ Ar 70.840004 73.680008 66.300003
+ Ar 66.120003 91.410004 59.760002
+ Ar 67.300003 84.599998 56.880001
+ Ar 69.350006 4.600000 23.440001
+ Ar 74.300003 99.889999 59.830002
+ Ar 79.150002 81.730003 53.260002
+ Ar 64.090004 81.450005 52.470001
+ Ar 32.750000 4.700000 61.900002
+ Ar 63.970001 98.770004 53.220001
+ Ar 65.540001 97.450012 63.030006
+ Ar 60.360001 90.729996 57.350002
+ Ar 64.730003 73.750008 48.850002
+ Ar 75.340004 87.510002 50.630001
+ Ar 72.100006 64.090004 80.500000
+ Ar 56.950001 79.470001 54.000000
+ Ar 55.300003 78.070000 64.130005
+ Ar 97.220001 73.599998 23.430002
+ Ar 71.650002 13.330001 48.670002
+ Ar 62.740002 88.060005 43.080002
+ Ar 59.389999 82.570000 44.660000
+ Ar 68.700005 81.760010 48.890003
+ Ar 67.240005 79.290001 68.130005
+ Ar 70.350006 86.139999 71.419998
+ Ar 64.370003 76.020004 74.620003
+ Ar 20.840000 99.780006 55.970001
+ Ar 60.200005 75.020004 48.240005
+ Ar 90.779999 74.320000 60.330006
+ Ar 53.940002 87.389999 71.099998
+ Ar 56.650005 72.910004 60.670006
+ Ar 11.910001 60.930004 9.320001
+ Ar 54.800003 76.190002 60.970001
+ Ar 71.730003 104.820007 37.760002
+ Ar 56.870003 93.200005 66.300003
+ Ar 58.490005 92.750008 51.390003
+ Ar 61.930004 83.670006 54.200001
+ Ar 71.980003 82.529999 56.180000
+ Ar 73.440002 93.639999 64.680008
+ Ar 39.100002 12.590000 94.440002
+ Ar 1.630000 15.840001 84.809998
+ Ar 61.270004 88.550003 46.330002
+ Ar 49.070000 93.900002 31.220001
+ Ar 76.910004 41.910000 101.740005
+ Ar 68.930000 99.110001 64.380005
+ Ar 65.790009 91.760010 52.160000
+ Ar 67.669998 100.820007 56.680000
+ Ar 78.190002 79.630005 55.849998
+ Ar 63.710003 75.880005 78.250000
+ Ar 52.170006 73.740005 49.590000
+ Ar 63.760002 83.910004 44.200001
+ Ar 54.320000 38.720001 23.460003
+ Ar 103.470001 67.610001 52.970005
+ Ar 64.800003 89.450005 69.220001
+ Ar 60.240002 86.430008 67.010002
+ Ar 59.300003 90.210007 61.580006
+ Ar 93.489998 55.260006 38.600002
+ Ar 71.590004 75.920006 60.520004
+ Ar 70.970001 81.770004 64.080002
+ Ar 61.240002 87.060005 56.020004
+ Ar 55.330006 77.650002 57.650002
+ Ar 72.209999 93.380005 50.950005
+ Ar 66.930000 84.760010 60.560001
+ Ar 62.710003 83.130005 69.620003
+ Ar 57.810001 88.559998 47.590004
+ Ar 20.840000 30.210001 40.520000
+ Ar 80.510010 93.580009 58.430004
+ Ar 55.450001 59.720001 50.950005
+ Ar 73.180000 77.050003 57.400002
+ Ar 6.730000 61.410004 43.850002
+ Ar 79.480003 60.670006 54.900002
+ Ar 67.750000 70.580002 66.590004
+ Ar 68.680008 72.930000 63.520004
+ Ar 64.889999 83.150009 48.330002
+ Ar 80.330002 92.780006 47.360001
+ Ar 87.000008 47.230000 3.230000
+ Ar 82.350006 74.790009 51.290001
+ Ar 82.090004 11.170001 87.910004
+ Ar 71.750000 75.480003 49.730000
+ Ar 77.770004 87.760002 68.599998
+ Ar 65.270004 99.030006 39.110001
+ Ar 73.500000 78.389999 51.510002
+ Ar 62.740002 87.090004 63.100006
+ Ar 80.660004 67.080002 93.489998
+ Ar 43.100006 58.470001 35.930000
+ Ar 61.900002 79.639999 57.020000
+ Ar 65.990005 78.290009 50.960003
+ Ar 48.800003 29.120003 52.980003
+ Ar 60.920006 85.830002 39.270004
+ Ar 60.210003 72.820007 62.850002
+ Ar 67.510002 80.330002 63.980003
+ Ar 28.580000 42.169998 4.820000
+ Ar 80.420006 83.320007 46.630001
+ Ar 64.090004 83.930008 62.510002
+ Ar 70.880005 96.930008 62.420002
+ Ar 91.030006 89.610001 0.300000
+ Ar 75.410004 88.660004 59.920002
+ Ar 67.710007 93.220001 70.400002
+ Ar 64.870003 78.630005 54.680004
+ Ar 60.110001 76.950005 55.350002
+ Ar 58.720001 97.740005 58.770004
+ Ar 78.750008 74.990005 54.170002
+ Ar 74.360001 80.420006 62.440002
+ Ar 54.900002 82.540009 50.030003
+ Ar 69.070007 72.420006 56.260002
+ Ar 70.020004 83.710007 67.110001
+ Ar 74.970001 81.210007 58.880005
+ Ar 56.410004 82.660004 56.560001
+ Ar 76.099998 71.770004 60.290001
+ Ar 68.730003 81.110001 56.520004
+ Ar 83.390007 93.150009 49.900002
+ Ar 78.490005 80.849998 59.410004
+ Ar 101.600006 52.940002 35.970001
+ Ar 80.919998 40.810005 75.390007
+ Ar 64.180000 79.910004 62.540001
+ Ar 56.320004 92.830002 56.860004
+ Ar 65.910004 69.810005 62.880001
+ Ar 75.760002 84.560005 60.090004
+ Ar 67.340004 74.610001 68.590004
+ Ar 58.890003 2.050000 19.370001
+ Ar 79.830002 1.240000 2.200000
+ Ar 69.110001 77.139999 57.920002
+ Ar 70.900002 75.050003 53.370003
+ Ar 71.660004 97.660004 49.770004
+ Ar 33.350002 57.490002 52.950001
+ Ar 75.150002 75.270004 47.190002
+ Ar 73.639999 74.630005 43.270000
+ Ar 68.470001 95.180008 59.500004
+ Ar 58.020000 78.440002 66.670006
+ Ar 68.290009 81.559998 60.000004
+ Ar 78.040001 95.180008 56.440002
+ Ar 40.320000 60.070004 15.180001
diff --git a/regtest/multicolvar/rt-two-filter/log b/regtest/multicolvar/rt-two-filter/log
new file mode 100644
index 000000000..9d2ae50d3
--- /dev/null
+++ b/regtest/multicolvar/rt-two-filter/log
@@ -0,0 +1,1546 @@
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0.0001
+0.0001
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+-0.0002
+0.0001
+-0.0003
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+-0.0001
+0
+-0.0006
+0
+0.0002
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+-0.0001
+0
+0
+-0.0001
+0.0001
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0.0001
+0
diff --git a/regtest/multicolvar/rt-two-filter/plumed.dat b/regtest/multicolvar/rt-two-filter/plumed.dat
new file mode 100644
index 000000000..3012e984e
--- /dev/null
+++ b/regtest/multicolvar/rt-two-filter/plumed.dat
@@ -0,0 +1,7 @@
+c1: COORDINATIONNUMBER SPECIES=1-150 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0}
+cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM
+
+c2: COORDINATIONNUMBER SPECIES=cf SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} MORE_THAN={RATIONAL D_0=2.0 R_0=0.1}
+
+PRINT ARG=c2.* FILE=colv
+r: RESTRAINT ARG=c2.* AT=24.0 KAPPA=0.5
diff --git a/src/adjmat/AdjacencyMatrixBase.cpp b/src/adjmat/AdjacencyMatrixBase.cpp
index 36318cd04..92a8039f2 100644
--- a/src/adjmat/AdjacencyMatrixBase.cpp
+++ b/src/adjmat/AdjacencyMatrixBase.cpp
@@ -174,7 +174,7 @@ void AdjacencyMatrixBase::readMaxThreeSpeciesMatrix( const std::string& key0, co
// }
void AdjacencyMatrixBase::addOrientationDerivatives( const unsigned& ival, const unsigned& iatom, const std::vector<double>& der, multicolvar::AtomValuePack& myatoms ) const {
- unsigned jatom=myatoms.getIndex(iatom); plumed_dbg_assert( jatom<colvar_label.size() );
+ unsigned jatom=myatoms.getIndex(iatom); plumed_dbg_assert( jatom<atom_lab.size() );
MultiValue myder(0,0); unsigned mmc=atom_lab[ival].first - 1; plumed_assert( !mybasemulticolvars[mmc]->weightWithDerivatives() );
plumed_dbg_assert( mybasedata[mmc]->storedValueIsActive( atom_lab[ival].second ) );
if( myder.getNumberOfValues()!=mybasemulticolvars[mmc]->getNumberOfQuantities() ||
diff --git a/src/adjmat/AdjacencyMatrixBase.h b/src/adjmat/AdjacencyMatrixBase.h
index bc5597d32..4c8c0b9f0 100644
--- a/src/adjmat/AdjacencyMatrixBase.h
+++ b/src/adjmat/AdjacencyMatrixBase.h
@@ -111,7 +111,7 @@ AtomNumber AdjacencyMatrixBase::getAbsoluteIndexOfCentralAtom( const unsigned& i
inline
void AdjacencyMatrixBase::getOrientationVector( const unsigned& ind, const bool& normed, std::vector<double>& orient ) const {
- plumed_dbg_assert( atom_lab[iatom].first>0 ); unsigned mmc=atom_lab[ind].first - 1;
+ plumed_dbg_assert( atom_lab[ind].first>0 ); unsigned mmc=atom_lab[ind].first - 1;
plumed_assert( !mybasemulticolvars[mmc]->weightWithDerivatives() ); plumed_dbg_assert( mybasedata[mmc]->storedValueIsActive( atom_lab[ind].second ) );
mybasedata[mmc]->retrieveValueWithIndex( atom_lab[ind].second, normed, orient );
}
diff --git a/src/adjmat/MatrixSummationBase.cpp b/src/adjmat/MatrixSummationBase.cpp
index b686584e2..c7011484a 100644
--- a/src/adjmat/MatrixSummationBase.cpp
+++ b/src/adjmat/MatrixSummationBase.cpp
@@ -85,10 +85,11 @@ void MatrixSummationBase::addConnectionDerivatives( const unsigned& i, const uns
unsigned vi, myelem = mymatrix->getStoreIndexFromMatrixIndices( i, j );
mymatrix->retrieveValueWithIndex( myelem, false, vals );
+ double df, val = (mymatrix->function)->transformStoredValues( vals, vi, df );
mymatrix->retrieveDerivatives( myelem, false, myvals );
for(unsigned jd=0;jd<myvals.getNumberActive();++jd){
unsigned ider=myvals.getActiveIndex(jd);
- myvout.addDerivative( 1, ider, myvals.getDerivative( vi, ider ) );
+ myvout.addDerivative( 1, ider, df*myvals.getDerivative( vi, ider ) );
}
}
diff --git a/src/crystallization/CubicHarmonicBase.cpp b/src/crystallization/CubicHarmonicBase.cpp
index 905c7e8b4..7f92c58d4 100644
--- a/src/crystallization/CubicHarmonicBase.cpp
+++ b/src/crystallization/CubicHarmonicBase.cpp
@@ -91,7 +91,7 @@ MultiColvarBase(ao)
}
double CubicHarmonicBase::compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const {
- double value=0, norm=0, dfunc; Vector rotatedis;
+ double dfunc; Vector rotatedis;
// Calculate the coordination number
Vector myder, rotateder, fder; unsigned nat=myatoms.getNumberOfAtoms();
@@ -106,8 +106,6 @@ double CubicHarmonicBase::compute( const unsigned& tindex, multicolvar::AtomValu
(d2+=distance[2]*distance[2])<rcut2) {
sw = switchingFunction.calculateSqr( d2, dfunc );
-
- norm += sw;
rotatedis[0]=rotationmatrix[0][0]*distance[0]
+rotationmatrix[0][1]*distance[1]
@@ -130,25 +128,16 @@ double CubicHarmonicBase::compute( const unsigned& tindex, multicolvar::AtomValu
myder[2]=rotationmatrix[0][2]*rotateder[0]
+rotationmatrix[1][2]*rotateder[1]
+rotationmatrix[2][2]*rotateder[2];
-
- value += sw*tmp;
fder = (+dfunc)*tmp*distance + sw*myder;
- addAtomDerivatives( 1, 0, -fder, myatoms );
- addAtomDerivatives( 1, i, +fder, myatoms);
- myatoms.addBoxDerivatives( 1, Tensor(distance,-fder) );
- addAtomDerivatives( -1, 0, (-dfunc)*distance, myatoms);
- addAtomDerivatives( -1, i, (+dfunc)*distance, myatoms);
- myatoms.addTemporyBoxDerivatives( (-dfunc)*Tensor(distance,distance) );
+ accumulateSymmetryFunction( 1, i, sw*tmp, fder, Tensor(distance,-fder), myatoms );
+ accumulateSymmetryFunction( -1, i, sw, (+dfunc)*distance, (-dfunc)*Tensor(distance,distance), myatoms );
}
}
-
- myatoms.setValue(1, value);
// values -> der of... value [0], weight[1], x coord [2], y, z... [more magic]
- updateActiveAtoms( myatoms ); myatoms.getUnderlyingMultiValue().quotientRule( 1, norm, 1 );
-
- return value / norm; // this is equivalent to getting an "atomic" CV
+ updateActiveAtoms( myatoms ); myatoms.getUnderlyingMultiValue().quotientRule( 1, 1 );
+ return myatoms.getValue(1); // this is equivalent to getting an "atomic" CV
}
}
diff --git a/src/crystallization/InterMolecularTorsions.cpp b/src/crystallization/InterMolecularTorsions.cpp
index 8eb278c50..448220e97 100644
--- a/src/crystallization/InterMolecularTorsions.cpp
+++ b/src/crystallization/InterMolecularTorsions.cpp
@@ -140,10 +140,10 @@ double InterMolecularTorsions::compute( const unsigned& tindex, AtomValuePack& m
// And accumulate derivatives
if( !doNotCalculateDerivatives() ){
- MultiValue& myder0=getVectorDerivatives( myatoms.getIndex(0), true );
- mergeVectorDerivatives( 1, 2, orient1.size(), myatoms.getIndex(0), orient0, myder0, myatoms );
- MultiValue& myder1=getVectorDerivatives( myatoms.getIndex(1), true );
- mergeVectorDerivatives( 1, 2, orient0.size(), myatoms.getIndex(1), orient1, myder1, myatoms );
+ MultiValue& myder0=getInputDerivatives( 0, true, myatoms );
+ mergeInputDerivatives( 1, 2, orient1.size(), 0, orient0, myder0, myatoms );
+ MultiValue& myder1=getInputDerivatives( 1, true, myatoms );
+ mergeInputDerivatives( 1, 2, orient0.size(), 1, orient1, myder1, myatoms );
addAtomDerivatives( 1, 0, -dconn, myatoms ); addAtomDerivatives( 1, 1, dconn, myatoms );
myatoms.addBoxDerivatives( 1, -Tensor( dconn, conn ) );
}
diff --git a/src/crystallization/OrientationSphere.cpp b/src/crystallization/OrientationSphere.cpp
index fe2eededd..596ef89e7 100644
--- a/src/crystallization/OrientationSphere.cpp
+++ b/src/crystallization/OrientationSphere.cpp
@@ -74,7 +74,7 @@ double OrientationSphere::compute( const unsigned& tindex, multicolvar::AtomValu
getVectorForTask( myatoms.getIndex(0), true, catom_orient );
multicolvar::CatomPack atom0;
- MultiValue& myder0=getVectorDerivatives( myatoms.getIndex(0), true );
+ MultiValue& myder0=getInputDerivatives( 0, true, myatoms );
if( !doNotCalculateDerivatives() ) atom0=getCentralAtomPackFromInput( myatoms.getIndex(0) );
for(unsigned i=1;i<myatoms.getNumberOfAtoms();++i){
@@ -91,9 +91,9 @@ double OrientationSphere::compute( const unsigned& tindex, multicolvar::AtomValu
if( !doNotCalculateDerivatives() ){
for(unsigned k=2;k<catom_orient.size();++k){ this_der[k]*=sw; catom_der[k]*=sw; }
- MultiValue& myder1=getVectorDerivatives( myatoms.getIndex(i), true );
- mergeVectorDerivatives( 1, 2, this_orient.size(), myatoms.getIndex(0), catom_der, myder0, myatoms );
- mergeVectorDerivatives( 1, 2, catom_der.size(), myatoms.getIndex(i), this_der, myder1, myatoms );
+ MultiValue& myder1=getInputDerivatives( i, true, myatoms );
+ mergeInputDerivatives( 1, 2, this_orient.size(), 0, catom_der, myder0, myatoms );
+ mergeInputDerivatives( 1, 2, catom_der.size(), i, this_der, myder1, myatoms );
myatoms.addComDerivatives( 1, f_dot*(-dfunc)*distance - sw*ddistance, atom0 );
addAtomDerivatives( 1, i, f_dot*(dfunc)*distance + sw*ddistance, myatoms );
myatoms.addBoxDerivatives( 1, (-dfunc)*f_dot*Tensor(distance,distance) - sw*Tensor( ddistance, distance ) );
diff --git a/src/crystallization/Steinhardt.cpp b/src/crystallization/Steinhardt.cpp
index 73854c46b..19cff612e 100644
--- a/src/crystallization/Steinhardt.cpp
+++ b/src/crystallization/Steinhardt.cpp
@@ -73,8 +73,8 @@ void Steinhardt::calculateVector( multicolvar::AtomValuePack& myatoms ) const {
// The square root of -1
std::complex<double> ii( 0.0, 1.0 ), dp_x, dp_y, dp_z;
- unsigned ncomp=2*tmom+1;
- double sw, poly_ass, d2, dlen, nbond=0.0; std::complex<double> powered;
+ unsigned ncomp=2*tmom+1;
+ double sw, poly_ass, d2, dlen; std::complex<double> powered;
for(unsigned i=1;i<myatoms.getNumberOfAtoms();++i){
Vector& distance=myatoms.getPosition(i); // getSeparation( myatoms.getPosition(0), myatoms.getPosition(i) );
if ( (d2=distance[0]*distance[0])<rcut2 &&
@@ -82,15 +82,8 @@ void Steinhardt::calculateVector( multicolvar::AtomValuePack& myatoms ) const {
(d2+=distance[2]*distance[2])<rcut2) {
dlen = sqrt(d2);
sw = switchingFunction.calculate( dlen, dfunc );
-
- nbond += sw; // Accumulate total number of bonds
+ accumulateSymmetryFunction( -1, i, sw, (+dfunc)*distance, (-dfunc)*Tensor( distance,distance ), myatoms );
double dlen3 = d2*dlen;
-
- // Store derivatives of weight
- addAtomDerivatives( -1, 0, (-dfunc)*distance, myatoms );
- addAtomDerivatives( -1, i, (+dfunc)*distance, myatoms );
- myatoms.addTemporyBoxDerivatives( (-dfunc)*Tensor( distance,distance ) );
-
// Do stuff for m=0
poly_ass=deriv_poly( 0, distance[2]/dlen, dpoly_ass );
// Derivatives of z/r wrt x, y, z
@@ -98,11 +91,7 @@ void Steinhardt::calculateVector( multicolvar::AtomValuePack& myatoms ) const {
// Derivative wrt to the vector connecting the two atoms
myrealvec = (+sw)*dpoly_ass*dz + poly_ass*(+dfunc)*distance;
// Accumulate the derivatives
- addAtomDerivatives( 2 + tmom, 0, -myrealvec, myatoms );
- addAtomDerivatives( 2 + tmom, i, myrealvec, myatoms);
- myatoms.addBoxDerivatives( 2 + tmom, Tensor( -myrealvec,distance ) );
- // And store the vector function
- myatoms.addValue( 2 + tmom, sw*poly_ass );
+ accumulateSymmetryFunction( 2 + tmom, i, sw*poly_ass, myrealvec, Tensor( -myrealvec,distance ), myatoms );
// The complex number of which we have to take powers
std::complex<double> com1( distance[0]/dlen ,distance[1]/dlen );
@@ -134,36 +123,24 @@ void Steinhardt::calculateVector( multicolvar::AtomValuePack& myatoms ) const {
myimagvec = (+sw)*dpoly_ass*imag_z*dz + (+dfunc)*distance*itq6 + (+sw)*poly_ass*imag_dz;
// Real part
- myatoms.addValue( 2+tmom+m, sw*tq6 );
- addAtomDerivatives( 2+tmom+m, 0, -myrealvec, myatoms );
- addAtomDerivatives( 2+tmom+m, i, myrealvec, myatoms );
- myatoms.addBoxDerivatives( 2+tmom+m, Tensor( -myrealvec,distance ) );
+ accumulateSymmetryFunction( 2 + tmom + m, i, sw*tq6, myrealvec, Tensor( -myrealvec,distance ), myatoms );
// Imaginary part
- myatoms.addValue( 2+ncomp+tmom+m, sw*itq6 );
- addAtomDerivatives( 2+ncomp+tmom+m, 0, -myimagvec, myatoms );
- addAtomDerivatives( 2+ncomp+tmom+m, i, myimagvec, myatoms );
- myatoms.addBoxDerivatives( 2+ncomp+tmom+m, Tensor( -myimagvec,distance ) );
+ accumulateSymmetryFunction( 2+ncomp+tmom+m, i, sw*itq6, myimagvec, Tensor( -myimagvec,distance ), myatoms );
// Store -m part of vector
double pref=pow(-1.0,m);
// -m part of vector is just +m part multiplied by (-1.0)**m and multiplied by complex
// conjugate of Legendre polynomial
// Real part
- myatoms.addValue( 2+tmom-m, pref*sw*tq6 );
- addAtomDerivatives( 2+tmom-m, 0, -pref*myrealvec, myatoms );
- addAtomDerivatives( 2+tmom-m, i, pref*myrealvec, myatoms );
- myatoms.addBoxDerivatives( 2+tmom-m, pref*Tensor( -myrealvec,distance ) );
+ accumulateSymmetryFunction( 2+tmom-m, i, pref*sw*tq6, pref*myrealvec, pref*Tensor( -myrealvec,distance ), myatoms );
// Imaginary part
- myatoms.addValue( 2+ncomp+tmom-m, -pref*sw*itq6 );
- addAtomDerivatives( 2+ncomp+tmom-m, 0, pref*myimagvec, myatoms );
- addAtomDerivatives( 2+ncomp+tmom-m, i, -pref*myimagvec, myatoms );
- myatoms.addBoxDerivatives( 2+ncomp+tmom-m, pref*Tensor( myimagvec,distance ) );
+ accumulateSymmetryFunction( 2+ncomp+tmom-m, i, -pref*sw*itq6, -pref*myimagvec, pref*Tensor( myimagvec,distance ), myatoms );
}
}
}
// Normalize
updateActiveAtoms( myatoms );
- for(unsigned i=0;i<getNumberOfComponentsInVector();++i) myatoms.getUnderlyingMultiValue().quotientRule( 2+i, nbond, 2+i );
+ for(unsigned i=0;i<getNumberOfComponentsInVector();++i) myatoms.getUnderlyingMultiValue().quotientRule( 2+i, 2+i );
}
double Steinhardt::deriv_poly( const unsigned& m, const double& val, double& df ) const {
diff --git a/src/multicolvar/CenterOfMultiColvar.cpp b/src/multicolvar/CenterOfMultiColvar.cpp
index 2c3604752..784b89bac 100644
--- a/src/multicolvar/CenterOfMultiColvar.cpp
+++ b/src/multicolvar/CenterOfMultiColvar.cpp
@@ -113,7 +113,7 @@ CenterOfMultiColvar::CenterOfMultiColvar(const ActionOptions&ao):
}
// We need the derivatives
mycolv->turnOnDerivatives(); addDependency(mycolv);
- mystash = mycolv->buildDataStashes( false, 0.0, NULL );
+ mystash = mycolv->buildDataStashes( NULL );
log.printf(" building center of mass based on weights calculated in multicolvar action named %s \n",mycolv->getLabel().c_str() );
}
diff --git a/src/multicolvar/CoordinationNumbers.cpp b/src/multicolvar/CoordinationNumbers.cpp
index fb54cac90..67ee34374 100644
--- a/src/multicolvar/CoordinationNumbers.cpp
+++ b/src/multicolvar/CoordinationNumbers.cpp
@@ -121,26 +121,20 @@ MultiColvarBase(ao)
}
double CoordinationNumbers::compute( const unsigned& tindex, AtomValuePack& myatoms ) const {
- double value=0, dfunc;
-
// Calculate the coordination number
- double d2, sw;
+ double dfunc, d2, sw;
for(unsigned i=1;i<myatoms.getNumberOfAtoms();++i){
- Vector& distance=myatoms.getPosition(i); // getSeparation( myatoms.getPosition(0), myatoms.getPosition(i) );
+ Vector& distance=myatoms.getPosition(i);
if ( (d2=distance[0]*distance[0])<rcut2 &&
(d2+=distance[1]*distance[1])<rcut2 &&
(d2+=distance[2]*distance[2])<rcut2) {
sw = switchingFunction.calculateSqr( d2, dfunc );
-
- value += sw;
- addAtomDerivatives( 1, 0, (-dfunc)*distance, myatoms );
- addAtomDerivatives( 1, i, (dfunc)*distance, myatoms );
- myatoms.addBoxDerivatives( 1, (-dfunc)*Tensor(distance,distance) );
+ accumulateSymmetryFunction( 1, i, sw, (dfunc)*distance, (-dfunc)*Tensor(distance,distance), myatoms );
}
}
- return value;
+ return myatoms.getValue(1);
}
}
diff --git a/src/multicolvar/LocalAverage.cpp b/src/multicolvar/LocalAverage.cpp
index 282b90530..462b71fc7 100644
--- a/src/multicolvar/LocalAverage.cpp
+++ b/src/multicolvar/LocalAverage.cpp
@@ -144,33 +144,41 @@ unsigned LocalAverage::getNumberOfQuantities() const {
}
double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) const {
- double d2, sw, dfunc, nbond=1; CatomPack atom0, atom1;
+ double d2, sw, dfunc; CatomPack atom0, atom1; MultiValue& myvals = myatoms.getUnderlyingMultiValue();
std::vector<double> values( getBaseMultiColvar(0)->getNumberOfQuantities() );
getVectorForTask( myatoms.getIndex(0), false, values );
+ myvals.addTemporyValue( values[0] );
if( values.size()>2 ){
- for(unsigned j=2;j<values.size();++j) myatoms.addValue( j, values[j] );
+ for(unsigned j=2;j<values.size();++j) myatoms.addValue( j, values[0]*values[j] );
} else {
- myatoms.addValue( 1, values[1] );
+ myatoms.addValue( 1, values[0]*values[1] );
}
if( !doNotCalculateDerivatives() ){
atom0=getCentralAtomPackFromInput( myatoms.getIndex(0) );
- MultiValue& myder=getVectorDerivatives( myatoms.getIndex(0), false );
+ MultiValue& myder=getInputDerivatives( 0, false, myatoms );
if( values.size()>2 ){
for(unsigned j=0;j<myder.getNumberActive();++j){
unsigned jder=myder.getActiveIndex(j);
- for(unsigned k=2;k<values.size();++k) myatoms.addDerivative( k, jder, myder.getDerivative(k,jder) );
+ for(unsigned k=2;k<values.size();++k){
+ myatoms.addDerivative( k, jder, values[0]*myder.getDerivative(k,jder) );
+ myatoms.addDerivative( k, jder, values[k]*myder.getDerivative(0,jder) );
+ }
}
} else {
for(unsigned j=0;j<myder.getNumberActive();++j){
unsigned jder=myder.getActiveIndex(j);
- myatoms.addDerivative( 1, jder, myder.getDerivative(1,jder) );
+ myatoms.addDerivative( 1, jder, values[0]*myder.getDerivative(1,jder) );
+ myatoms.addDerivative( 1, jder, values[1]*myder.getDerivative(0,jder) );
}
}
+ for(unsigned j=0;j<myder.getNumberActive();++j){
+ unsigned jder=myder.getActiveIndex(j); myvals.addTemporyDerivative( jder, myder.getDerivative(0, jder) );
+ }
myder.clearAll();
}
-
+
for(unsigned i=1;i<myatoms.getNumberOfAtoms();++i){
Vector& distance=myatoms.getPosition(i); // getSeparation( myatoms.getPosition(0), myatoms.getPosition(i) );
if ( (d2=distance[0]*distance[0])<rcut2 &&
@@ -181,39 +189,46 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c
getVectorForTask( myatoms.getIndex(i), false, values );
if( values.size()>2 ){
- for(unsigned j=2;j<values.size();++j) myatoms.addValue( j, sw*values[j] );
+ for(unsigned j=2;j<values.size();++j) myatoms.addValue( j, sw*values[0]*values[j] );
} else {
- myatoms.addValue( 1, sw*values[1] );
+ myatoms.addValue( 1, sw*values[0]*values[1] );
}
- nbond += sw;
+ myvals.addTemporyValue(sw);
if( !doNotCalculateDerivatives() ){
Tensor vir(distance,distance);
- MultiValue& myder=getVectorDerivatives( myatoms.getIndex(i), false );
+ MultiValue& myder=getInputDerivatives( i, false, myatoms );
atom1=getCentralAtomPackFromInput( myatoms.getIndex(i) );
if( values.size()>2 ){
for(unsigned j=0;j<myder.getNumberActive();++j){
unsigned jder=myder.getActiveIndex(j);
- for(unsigned k=2;k<values.size();++k) myatoms.addDerivative( k, jder, sw*myder.getDerivative(k,jder) );
+ for(unsigned k=2;k<values.size();++k){
+ myatoms.addDerivative( k, jder, sw*values[0]*myder.getDerivative(k,jder) );
+ myatoms.addDerivative( k, jder, sw*values[k]*myder.getDerivative(0,jder) );
+ }
}
for(unsigned k=2;k<values.size();++k){
- myatoms.addComDerivatives( k, (-dfunc)*values[k]*distance, atom0 );
- myatoms.addComDerivatives( k, (+dfunc)*values[k]*distance, atom1 );
- myatoms.addBoxDerivatives( k, (-dfunc)*values[k]*vir );
+ myatoms.addComDerivatives( k, (-dfunc)*values[0]*values[k]*distance, atom0 );
+ myatoms.addComDerivatives( k, (+dfunc)*values[0]*values[k]*distance, atom1 );
+ myatoms.addBoxDerivatives( k, (-dfunc)*values[0]*values[k]*vir );
}
} else {
for(unsigned j=0;j<myder.getNumberActive();++j){
unsigned jder=myder.getActiveIndex(j);
- myatoms.addDerivative( 1, jder, sw*myder.getDerivative(1,jder) );
+ myatoms.addDerivative( 1, jder, sw*values[0]*myder.getDerivative(1,jder) );
+ myatoms.addDerivative( 1, jder, sw*values[1]*myder.getDerivative(0,jder) );
}
- myatoms.addComDerivatives( 1, (-dfunc)*values[1]*distance, atom0 );
- myatoms.addComDerivatives( 1, (+dfunc)*values[1]*distance, atom1 );
- myatoms.addBoxDerivatives( 1, (-dfunc)*values[1]*vir );
+ myatoms.addComDerivatives( 1, (-dfunc)*values[0]*values[1]*distance, atom0 );
+ myatoms.addComDerivatives( 1, (+dfunc)*values[0]*values[1]*distance, atom1 );
+ myatoms.addBoxDerivatives( 1, (-dfunc)*values[0]*values[1]*vir );
}
// And the bit we use to average the vector
- myatoms.addComDerivatives( -1, (-dfunc)*distance, atom0 );
- myatoms.addComDerivatives( -1, (+dfunc)*distance, atom1 );
- myatoms.addTemporyBoxDerivatives( (-dfunc)*vir );
+ myatoms.addComDerivatives( -1, (-dfunc)*values[0]*distance, atom0 );
+ myatoms.addComDerivatives( -1, (+dfunc)*values[0]*distance, atom1 );
+ for(unsigned j=0;j<myder.getNumberActive();++j){
+ unsigned jder=myder.getActiveIndex(j); myvals.addTemporyDerivative( jder, sw*myder.getDerivative(0, jder) );
+ }
+ myatoms.addTemporyBoxDerivatives( (-dfunc)*values[0]*vir );
myder.clearAll();
}
}
@@ -223,9 +238,8 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c
updateActiveAtoms( myatoms );
if( values.size()>2){
double norm=0;
- MultiValue& myvals=myatoms.getUnderlyingMultiValue();
for(unsigned i=2;i<values.size();++i){
- myvals.quotientRule( i, nbond, i );
+ myvals.quotientRule( i, i );
// Calculate length of vector
norm+=myvals.get(i)*myvals.get(i);
}
@@ -237,7 +251,7 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c
}
}
} else {
- myatoms.getUnderlyingMultiValue().quotientRule( 1, nbond, 1 );
+ myvals.quotientRule( 1, 1 );
}
return myatoms.getValue(1);
diff --git a/src/multicolvar/MultiColvarBase.cpp b/src/multicolvar/MultiColvarBase.cpp
index 673d33cbe..57ae7903f 100644
--- a/src/multicolvar/MultiColvarBase.cpp
+++ b/src/multicolvar/MultiColvarBase.cpp
@@ -23,7 +23,6 @@
#include "BridgedMultiColvarFunction.h"
#include "ActionVolume.h"
#include "MultiColvarFilter.h"
-#include "MultiColvarFunction.h"
#include "vesselbase/Vessel.h"
#include "vesselbase/BridgeVessel.h"
#include "core/PlumedMain.h"
@@ -134,6 +133,7 @@ bool MultiColvarBase::parseMultiColvarAtomList(const std::string& key, const int
for(unsigned i=0;i<tt.size();++i){ t.push_back( tt[i] ); log.printf("%d ",tt[i].serial() ); }
log.printf("\n");
} else if( found_mcolv==mlabs.size() ){
+ if( checkNumericalDerivatives() ) error("cannot use NUMERICAL_DERIVATIVES keyword with dynamic groups as input");
log.printf(" keyword %s takes dynamic groups of atoms constructed from multicolvars labelled : ", key.c_str() );
for(unsigned i=0;i<mlabs.size();++i) log.printf("%s ",mlabs[i].c_str() );
log.printf("\n");
@@ -389,8 +389,7 @@ void MultiColvarBase::setupMultiColvarBase( const std::vector<AtomNumber>& atoms
}
}
}
- MultiColvarFunction* myfunc = dynamic_cast<MultiColvarFunction*>( this );
- if( myfunc ){ for(unsigned i=0;i<mybasedata.size();++i) mybasedata[i]->resizeTemporyMultiValues(2); }
+ if( mybasemulticolvars.size()>0 ){ for(unsigned i=0;i<mybasedata.size();++i) mybasedata[i]->resizeTemporyMultiValues(2); }
// Copy lists of atoms involved from base multicolvars
std::vector<AtomNumber> tmp_atoms;
@@ -713,15 +712,104 @@ void MultiColvarBase::retrieveAtoms(){
if( !atomsWereRetrieved ){ ActionAtomistic::retrieveAtoms(); atomsWereRetrieved=true; }
}
+void MultiColvarBase::mergeInputDerivatives( const unsigned& ival, const unsigned& start, const unsigned& end,
+ const unsigned& jatom, const std::vector<double>& der,
+ MultiValue& myder, AtomValuePack& myatoms ) const {
+ MultiValue& myvals=myatoms.getUnderlyingMultiValue();
+ plumed_dbg_assert( ival<myatoms.getUnderlyingMultiValue().getNumberOfValues() );
+ plumed_dbg_assert( start<myder.getNumberOfValues() && end<=myder.getNumberOfValues() );
+ plumed_dbg_assert( der.size()==myder.getNumberOfValues() && jatom<myatoms.getNumberOfAtoms() );
+ // Convert input atom to local index
+ unsigned katom = myatoms.getIndex( jatom ); plumed_dbg_assert( atom_lab[katom].first>0 );
+ // Find base colvar
+ unsigned mmc=atom_lab[katom].first - 1; plumed_dbg_assert( mybasemulticolvars[mmc]->taskIsCurrentlyActive( atom_lab[katom].second ) );
+ // Get start of indices for this atom
+ unsigned basen=0; for(unsigned i=0;i<mmc;++i) basen+=mybasemulticolvars[i]->getNumberOfDerivatives() - 9;
+ plumed_dbg_assert( basen%3==0 ); // Check the number of atoms is consistent with input derivatives
+
+ unsigned virbas = myvals.getNumberOfDerivatives()-9;
+ for(unsigned j=0;j<myder.getNumberActive();++j){
+ unsigned jder=myder.getActiveIndex(j);
+ if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ){
+ unsigned kder=basen+jder;
+ for(unsigned icomp=start;icomp<end;++icomp){
+ myvals.addDerivative( ival, kder, der[icomp]*myder.getDerivative( icomp, jder ) );
+ }
+ } else {
+ unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9);
+ for(unsigned icomp=start;icomp<end;++icomp){
+ myvals.addDerivative( ival, kder, der[icomp]*myder.getDerivative( icomp, jder ) );
+ }
+ }
+ }
+}
+
+void MultiColvarBase::addComDerivatives( const int& ival, const unsigned& iatom, const Vector& der, multicolvar::AtomValuePack& myatoms ) const {
+ plumed_dbg_assert( ival<static_cast<int>(myatoms.getUnderlyingMultiValue().getNumberOfValues()) && iatom<myatoms.getNumberOfAtoms() );
+ // Convert input atom to local index
+ unsigned katom = myatoms.getIndex( iatom ); plumed_dbg_assert( atom_lab[katom].first>0 );
+ // Find base colvar
+ unsigned mmc = atom_lab[katom].first - 1; plumed_dbg_assert( mybasemulticolvars[mmc]->taskIsCurrentlyActive( atom_lab[katom].second ) );
+ // Get start of indices for this atom
+ unsigned basen=0; for(unsigned i=0;i<mmc;++i) basen+=(mybasemulticolvars[i]->getNumberOfDerivatives() - 9) / 3;
+ multicolvar::CatomPack atom0=mybasemulticolvars[mmc]->getCentralAtomPack( basen, atom_lab[katom].second );
+ myatoms.addComDerivatives( ival, der, atom0 );
+}
+
+MultiValue& MultiColvarBase::getInputDerivatives( const unsigned& iatom, const bool& normed, const multicolvar::AtomValuePack& myatoms ) const {
+ unsigned katom = myatoms.getIndex(iatom), mmc = atom_lab[katom].first - 1;
+ if( usespecies && !normed && iatom==0 ) return mybasedata[mmc]->getTemporyMultiValue(0);
+
+ unsigned oval=0; if( iatom>0 ) oval=1;
+ MultiValue& myder=mybasedata[mmc]->getTemporyMultiValue(oval);
+ if( myder.getNumberOfValues()!=mybasemulticolvars[mmc]->getNumberOfQuantities() ||
+ myder.getNumberOfDerivatives()!=mybasemulticolvars[mmc]->getNumberOfDerivatives() ){
+ myder.resize( mybasemulticolvars[mmc]->getNumberOfQuantities(), mybasemulticolvars[mmc]->getNumberOfDerivatives() );
+ }
+ mybasedata[mmc]->retrieveDerivatives( atom_lab[katom].second, normed, myder );
+ return myder;
+}
+
+void MultiColvarBase::accumulateSymmetryFunction( const int& ival, const unsigned& iatom, const double& val, const Vector& der, const Tensor& vir, multicolvar::AtomValuePack& myatoms ) const {
+ plumed_dbg_assert( usespecies ); unsigned katom=myatoms.getIndex(0), jatom=myatoms.getIndex(iatom);
+ double weight0=1.0; if( atom_lab[katom].first>0 ) weight0=mybasedata[atom_lab[katom].first-1]->retrieveWeightWithIndex( atom_lab[katom].second );
+ double weighti=1.0; if( atom_lab[jatom].first>0 ) weighti=mybasedata[atom_lab[jatom].first-1]->retrieveWeightWithIndex( atom_lab[jatom].second );
+ // Accumulate the value
+ if( ival<0 ) myatoms.getUnderlyingMultiValue().addTemporyValue( weight0*weighti*val );
+ else myatoms.addValue( ival, weight0*weighti*val );
+
+ // Return if we don't need derivatives
+ if( doNotCalculateDerivatives() ) return ;
+ // And virial
+ if( ival<0 ) myatoms.addTemporyBoxDerivatives( weight0*weighti*vir );
+ else myatoms.addBoxDerivatives( ival, weight0*weighti*vir );
+
+ // Add derivatives of central atom
+ if( atom_lab[katom].first>0 ){
+ addComDerivatives( ival, 0, -weight0*weighti*der, myatoms );
+ std::vector<double> tmpder( mybasemulticolvars[atom_lab[katom].first - 1]->getNumberOfQuantities(), 0. );
+ tmpder[0]=weighti*val; mergeInputDerivatives( ival, 0, 1, 0, tmpder, getInputDerivatives(0, false, myatoms), myatoms );
+ } else {
+ if( ival<0 ) myatoms.addTemporyAtomsDerivatives( 0, -der );
+ else myatoms.addAtomsDerivatives( ival, 0, -der );
+ }
+ // Add derivatives of atom in coordination sphere
+ if( atom_lab[jatom].first>0 ){
+ addComDerivatives( ival, iatom, weight0*weighti*der, myatoms );
+ std::vector<double> tmpder( mybasemulticolvars[atom_lab[katom].first - 1]->getNumberOfQuantities(), 0. );
+ tmpder[0]=weight0*val; mergeInputDerivatives( ival, 0, 1, iatom, tmpder, getInputDerivatives(iatom, false, myatoms), myatoms );
+ } else {
+ if( ival<0 ) myatoms.addTemporyAtomsDerivatives( iatom, der );
+ else myatoms.addAtomsDerivatives( ival, iatom, der );
+ }
+}
+
void MultiColvarBase::addAtomDerivatives( const int& ival, const unsigned& iatom, const Vector& der, multicolvar::AtomValuePack& myatoms ) const {
if( doNotCalculateDerivatives() ) return ;
unsigned jatom=myatoms.getIndex(iatom);
if( atom_lab[jatom].first>0 ){
- unsigned mmc=atom_lab[jatom].first-1;
- unsigned basen=0; for(unsigned i=0;i<mmc;++i) basen+=mybasemulticolvars[i]->getNumberOfAtoms();
- multicolvar::CatomPack atom0=mybasemulticolvars[mmc]->getCentralAtomPack( basen, atom_lab[jatom].second );
- myatoms.addComDerivatives( ival, der, atom0 );
+ addComDerivatives( ival, iatom, der, myatoms );
} else {
if( ival<0 ) myatoms.addTemporyAtomsDerivatives( iatom, der );
else myatoms.addAtomsDerivatives( ival, iatom, der );
@@ -782,7 +870,15 @@ void MultiColvarBase::performTask( const unsigned& task_index, const unsigned& c
}
double MultiColvarBase::doCalculation( const unsigned& taskIndex, AtomValuePack& myatoms ) const {
- if( mybasemulticolvars.size()>0 ) mybasedata[0]->resetTemporyMultiValues();
+ if( usespecies && mybasemulticolvars.size()>0 && atom_lab[myatoms.getIndex(0)].first>0 ){
+ unsigned mmc = atom_lab[0].first - 1;
+ MultiValue& myder=mybasedata[mmc]->getTemporyMultiValue(0);
+ if( myder.getNumberOfValues()!=mybasemulticolvars[mmc]->getNumberOfQuantities() ||
+ myder.getNumberOfDerivatives()!=mybasemulticolvars[mmc]->getNumberOfDerivatives() ){
+ myder.resize( mybasemulticolvars[mmc]->getNumberOfQuantities(), mybasemulticolvars[mmc]->getNumberOfDerivatives() );
+ }
+ mybasedata[mmc]->retrieveDerivatives( atom_lab[myatoms.getIndex(0)].second, false, myder );
+ }
double val=compute( taskIndex, myatoms ); updateActiveAtoms( myatoms );
return val;
}
diff --git a/src/multicolvar/MultiColvarBase.h b/src/multicolvar/MultiColvarBase.h
index 24b967dcd..f5ae649d7 100644
--- a/src/multicolvar/MultiColvarBase.h
+++ b/src/multicolvar/MultiColvarBase.h
@@ -72,6 +72,8 @@ private:
bool setup_completed;
/// Ensures that retrieving of atoms is only done once per calculation loop
bool atomsWereRetrieved;
+/// Add derivatives of center of mass position
+ void addComDerivatives( const int& ival, const unsigned& iatom, const Vector& der, multicolvar::AtomValuePack& myatoms ) const ;
protected:
/// This is used to keep track of what is calculated where
std::vector< std::pair<unsigned,unsigned> > atom_lab;
@@ -102,6 +104,13 @@ protected:
void setupMultiColvarBase( const std::vector<AtomNumber>& atoms );
/// Add some derivatives to a particular component of a particular atom
void addAtomDerivatives( const int& , const unsigned& , const Vector& , multicolvar::AtomValuePack& ) const ;
+/// Retrieve the input derivatives
+ MultiValue& getInputDerivatives( const unsigned& iatom, const bool& normed, const multicolvar::AtomValuePack& myatoms ) const ;
+/// Add derivative of the input value
+ void mergeInputDerivatives( const unsigned& ival, const unsigned& start, const unsigned& end, const unsigned& jatom,
+ const std::vector<double>& der, MultiValue& myder, AtomValuePack& myatoms ) const ;
+/// This is used to accumulate functions of the coordination sphere. Ensures weights are taken into account
+ void accumulateSymmetryFunction( const int& ival, const unsigned& iatom, const double& val, const Vector& der, const Tensor& vir, multicolvar::AtomValuePack& myatoms ) const ;
/// Set which atoms are to be used to calculate the central atom position
void setAtomsForCentralAtom( const std::vector<bool>& catom_ind );
/// Set the value of the cutoff for the link cells
diff --git a/src/multicolvar/MultiColvarFunction.cpp b/src/multicolvar/MultiColvarFunction.cpp
index 835438aa8..d3e48361c 100644
--- a/src/multicolvar/MultiColvarFunction.cpp
+++ b/src/multicolvar/MultiColvarFunction.cpp
@@ -65,51 +65,6 @@ void MultiColvarFunction::buildSets(){
mybasedata[0]->resizeTemporyMultiValues( mybasemulticolvars.size() );
}
-MultiValue& MultiColvarFunction::getVectorDerivatives( const unsigned& ind, const bool& normed ) const {
- plumed_dbg_assert( atom_lab[ind].first>0 ); unsigned mmc=atom_lab[ind].first-1;
- plumed_dbg_assert( mybasedata[mmc]->storedValueIsActive( atom_lab[ind].second ) );
- // Get a tempory multi value from the base class
- MultiValue& myder=mybasedata[0]->getTemporyMultiValue();
-
- if( myder.getNumberOfValues()!=mybasemulticolvars[mmc]->getNumberOfQuantities() ||
- myder.getNumberOfDerivatives()!=mybasemulticolvars[mmc]->getNumberOfDerivatives() ){
- myder.resize( mybasemulticolvars[mmc]->getNumberOfQuantities(), mybasemulticolvars[mmc]->getNumberOfDerivatives() );
- }
- mybasedata[mmc]->retrieveDerivatives( atom_lab[ind].second, normed, myder );
- return myder;
-}
-
-void MultiColvarFunction::mergeVectorDerivatives( const unsigned& ival, const unsigned& start, const unsigned& end,
- const unsigned& jatom, const std::vector<double>& der,
- MultiValue& myder, AtomValuePack& myatoms ) const {
- plumed_dbg_assert( ival<myatoms.getUnderlyingMultiValue().getNumberOfValues() );
- plumed_dbg_assert( start<myder.getNumberOfValues() && end<=myder.getNumberOfValues() );
- plumed_dbg_assert( der.size()==myder.getNumberOfValues() && jatom<getFullNumberOfBaseTasks() );
-
- unsigned mmc=atom_lab[jatom].first - 1; plumed_dbg_assert( mybasedata[mmc]->storedValueIsActive( atom_lab[ind].second ) );
-
- // Get start of indices for this atom
- unsigned basen=0; for(unsigned i=0;i<mmc;++i) basen+=3*mybasemulticolvars[i]->getNumberOfAtoms();
-
- MultiValue& myvals=myatoms.getUnderlyingMultiValue();
- // Now get the start of the virial
- unsigned virbas = myvals.getNumberOfDerivatives()-9;
- for(unsigned j=0;j<myder.getNumberActive();++j){
- unsigned jder=myder.getActiveIndex(j);
- if( jder<3*mybasemulticolvars[mmc]->getNumberOfAtoms() ){
- unsigned kder=basen+jder;
- for(unsigned icomp=start;icomp<end;++icomp){
- myvals.addDerivative( ival, kder, der[icomp]*myder.getDerivative( icomp, jder ) );
- }
- } else {
- unsigned kder=virbas + (jder - 3*mybasemulticolvars[mmc]->getNumberOfAtoms());
- for(unsigned icomp=start;icomp<end;++icomp){
- myvals.addDerivative( ival, kder, der[icomp]*myder.getDerivative( icomp, jder ) );
- }
- }
- }
-}
-
}
}
diff --git a/src/multicolvar/MultiColvarFunction.h b/src/multicolvar/MultiColvarFunction.h
index 8c85837dd..1ec0be5c4 100644
--- a/src/multicolvar/MultiColvarFunction.h
+++ b/src/multicolvar/MultiColvarFunction.h
@@ -40,12 +40,6 @@ protected:
CatomPack getCentralAtomPackFromInput( const unsigned& ind ) const ;
///
void getVectorForTask( const unsigned& ind, const bool& normed, std::vector<double>& orient0 ) const ;
-///
- MultiValue& getVectorDerivatives( const unsigned& ind, const bool& normed ) const ;
-///
- void mergeVectorDerivatives( const unsigned& ival, const unsigned& start, const unsigned& end,
- const unsigned& jatom, const std::vector<double>& der,
- MultiValue& myder, AtomValuePack& myatoms ) const ;
/// Build sets by taking one multicolvar from each base
void buildSets();
public:
diff --git a/src/multicolvar/NumberOfLinks.cpp b/src/multicolvar/NumberOfLinks.cpp
index dc4e237e6..83820b2dd 100644
--- a/src/multicolvar/NumberOfLinks.cpp
+++ b/src/multicolvar/NumberOfLinks.cpp
@@ -161,10 +161,10 @@ double NumberOfLinks::compute( const unsigned& tindex, AtomValuePack& myatoms )
}
if( !doNotCalculateDerivatives() ){
- MultiValue& myder0=getVectorDerivatives( myatoms.getIndex(0), true );
- mergeVectorDerivatives( 1, 2, orient1.size(), myatoms.getIndex(0), orient1, myder0, myatoms );
- MultiValue& myder1=getVectorDerivatives( myatoms.getIndex(1), true );
- mergeVectorDerivatives( 1, 2, orient0.size(), myatoms.getIndex(1), orient0, myder1, myatoms );
+ MultiValue& myder0=getInputDerivatives( 0, true, myatoms );
+ mergeInputDerivatives( 1, 2, orient1.size(), 0, orient1, myder0, myatoms );
+ MultiValue& myder1=getInputDerivatives( 1, true, myatoms );
+ mergeInputDerivatives( 1, 2, orient0.size(), 1, orient0, myder1, myatoms );
}
return dot;
diff --git a/src/tools/MultiValue.cpp b/src/tools/MultiValue.cpp
index 16e60ea16..6cd34b862 100644
--- a/src/tools/MultiValue.cpp
+++ b/src/tools/MultiValue.cpp
@@ -56,7 +56,7 @@ void MultiValue::clear( const unsigned& ival ){
}
void MultiValue::clearTemporyDerivatives(){
- unsigned ndert=hasDerivatives.getNumberActive();
+ unsigned ndert=hasDerivatives.getNumberActive(); tmpval=0.;
for(unsigned i=0;i<ndert;++i) tmpder[ hasDerivatives[i] ]=0.;
}
@@ -98,14 +98,14 @@ void MultiValue::copyDerivatives( MultiValue& outvals ){
}
}
-void MultiValue::quotientRule( const unsigned& nder, const double& denom, const unsigned& oder ){
+void MultiValue::quotientRule( const unsigned& nder, const unsigned& oder ){
plumed_dbg_assert( nder<values.size() && oder<values.size() );
if( !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
unsigned ndert=hasDerivatives.getNumberActive(); double wpref;
unsigned obase=oder*nderivatives, nbase=nder*nderivatives;
- if( fabs(denom)>epsilon ){ wpref=1.0/denom; }
+ if( fabs(tmpval)>epsilon ){ wpref=1.0/tmpval; }
else{ wpref=1.0; }
double pref = values[nder]*wpref*wpref;
diff --git a/src/tools/MultiValue.h b/src/tools/MultiValue.h
index 911cc6170..62beff3ae 100644
--- a/src/tools/MultiValue.h
+++ b/src/tools/MultiValue.h
@@ -38,6 +38,8 @@ private:
unsigned nderivatives;
/// Derivatives
std::vector<double> derivatives;
+/// Tempory value
+ double tmpval;
/// Tempory vector of derivatives (used for calculating quotients
std::vector<double> tmpder;
/// Logical to check if any derivatives were set
@@ -62,6 +64,8 @@ public:
void addValue( const unsigned&, const double& );
/// Add derivative
void addDerivative( const unsigned& , const unsigned& , const double& );
+/// Add to the tempory value
+ void addTemporyValue( const double& val );
/// Add tempory derivatives - this is used for calculating quotients
void addTemporyDerivative( const unsigned& jder, const double& der );
/// Set the value of the derivative
@@ -98,7 +102,7 @@ public:
///
void copyDerivatives( MultiValue& );
///
- void quotientRule( const unsigned& nder, const double& denom, const unsigned& oder );
+ void quotientRule( const unsigned& nder, const unsigned& oder );
};
inline
@@ -135,6 +139,11 @@ void MultiValue::addDerivative( const unsigned& ival, const unsigned& jder, cons
hasDerivatives.activate(jder); derivatives[nderivatives*ival+jder] += der;
}
+inline
+void MultiValue::addTemporyValue( const double& val ){
+ tmpval += val;
+}
+
inline
void MultiValue::addTemporyDerivative( const unsigned& jder, const double& der ){
plumed_dbg_assert( jder<nderivatives ); atLeastOneSet=true;
diff --git a/src/vesselbase/ActionWithVessel.cpp b/src/vesselbase/ActionWithVessel.cpp
index bf7400d71..a15e5550d 100644
--- a/src/vesselbase/ActionWithVessel.cpp
+++ b/src/vesselbase/ActionWithVessel.cpp
@@ -349,7 +349,7 @@ void ActionWithVessel::calculateAllVessels( const unsigned& taskCode, MultiValue
// Calculate returns a bool that tells us if this particular
// quantity is contributing more than the tolerance
functions[j]->calculate( taskCode, functions[j]->transformDerivatives(taskCode, myvals, bvals), buffer, der_list );
- if( !actionIsBridged && bvals.getNumberActive()>0 ) bvals.clearAll();
+ if( !actionIsBridged ) bvals.clearAll();
}
return;
}
diff --git a/src/vesselbase/StoreDataVessel.cpp b/src/vesselbase/StoreDataVessel.cpp
index 35c62ea64..0820257ce 100644
--- a/src/vesselbase/StoreDataVessel.cpp
+++ b/src/vesselbase/StoreDataVessel.cpp
@@ -209,15 +209,8 @@ void StoreDataVessel::resizeTemporyMultiValues( const unsigned& nvals ){
for(unsigned i=0;i<nvals;++i) my_tmp_vals.push_back( MultiValue(0,0) );
}
-void StoreDataVessel::resetTemporyMultiValues(){
- tmp_index=0;
-}
-
-MultiValue& StoreDataVessel::getTemporyMultiValue(){
- unsigned ival;
- if( tmp_index<my_tmp_vals.size() ) ival=tmp_index;
- else ival=my_tmp_vals.size()-1;
- tmp_index++; return my_tmp_vals[ival];
+MultiValue& StoreDataVessel::getTemporyMultiValue( const unsigned& ind ){
+ plumed_dbg_assert( ind<my_tmp_vals.size() ); return my_tmp_vals[ind];
}
}
diff --git a/src/vesselbase/StoreDataVessel.h b/src/vesselbase/StoreDataVessel.h
index 9425ac2ff..7c4df37b1 100644
--- a/src/vesselbase/StoreDataVessel.h
+++ b/src/vesselbase/StoreDataVessel.h
@@ -127,10 +127,8 @@ public:
ActionWithVessel* getDataUser( const unsigned& );
/// Set the number of tempory multivalues we need
void resizeTemporyMultiValues( const unsigned& nvals );
-/// Reset the tempory multi values at the start of the calculation
- void resetTemporyMultiValues();
/// Return a tempory multi value - we do this so as to avoid vector resizing
- MultiValue& getTemporyMultiValue();
+ MultiValue& getTemporyMultiValue( const unsigned& ind );
};
inline
--
GitLab