From 02b47a4501ae4f84cc6223197e9f657a309bcc56 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 28 Mar 2016 12:03:15 +0100
Subject: [PATCH] Improved documentation for CenterOfMultiColvar and added
further regtest
---
regtest/multicolvar/rt-center2/Makefile | 1 +
.../rt-center2/cluster-com.xyz.reference | 3 +
regtest/multicolvar/rt-center2/config | 3 +
.../multicolvar/rt-center2/forces.reference | 514 ++++++++++++++++++
regtest/multicolvar/rt-center2/gas-one.xyz | 514 ++++++++++++++++++
regtest/multicolvar/rt-center2/plumed.dat | 7 +
src/multicolvar/CenterOfMultiColvar.cpp | 16 +-
7 files changed, 1049 insertions(+), 9 deletions(-)
create mode 100644 regtest/multicolvar/rt-center2/Makefile
create mode 100644 regtest/multicolvar/rt-center2/cluster-com.xyz.reference
create mode 100644 regtest/multicolvar/rt-center2/config
create mode 100644 regtest/multicolvar/rt-center2/forces.reference
create mode 100644 regtest/multicolvar/rt-center2/gas-one.xyz
create mode 100644 regtest/multicolvar/rt-center2/plumed.dat
diff --git a/regtest/multicolvar/rt-center2/Makefile b/regtest/multicolvar/rt-center2/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/multicolvar/rt-center2/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-center2/cluster-com.xyz.reference b/regtest/multicolvar/rt-center2/cluster-com.xyz.reference
new file mode 100644
index 000000000..aaea6d6ec
--- /dev/null
+++ b/regtest/multicolvar/rt-center2/cluster-com.xyz.reference
@@ -0,0 +1,3 @@
+1
+ 100.00000 100.00000 100.00000
+X -32.49020 -15.54439 -42.62705
diff --git a/regtest/multicolvar/rt-center2/config b/regtest/multicolvar/rt-center2/config
new file mode 100644
index 000000000..df8d59a9f
--- /dev/null
+++ b/regtest/multicolvar/rt-center2/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"
diff --git a/regtest/multicolvar/rt-center2/forces.reference b/regtest/multicolvar/rt-center2/forces.reference
new file mode 100644
index 000000000..4d74a0c6b
--- /dev/null
+++ b/regtest/multicolvar/rt-center2/forces.reference
@@ -0,0 +1,514 @@
+512
+ -0.0824 -17.8020 -0.9881
+X 0.0109 -0.0189 0.0126
+X 0.0236 -0.0114 -0.0234
+X 0.0005 -0.0177 0.0087
+X 0.0003 -0.0107 0.0049
+X 0.0171 -0.0027 0.0205
+X -0.0003 -0.0104 0.0034
+X -0.0072 -0.0232 0.0262
+X 0.0029 -0.0149 -0.0024
+X -0.0000 0.0000 0.0000
+X -0.0000 0.0000 0.0000
+X 0.0020 -0.0012 0.0112
+X 0.0006 -0.0113 0.0007
+X -0.0008 -0.0110 0.0043
+X -0.0276 0.0083 -0.0031
+X 0.0230 0.0187 -0.0096
+X -0.0084 -0.0088 -0.0015
+X 0.0062 -0.0044 0.0046
+X -0.0282 -0.0058 0.0135
+X 0.0033 -0.0097 0.0057
+X -0.0203 -0.0283 0.0117
+X -0.1842 2.1019 -0.5069
+X -0.0015 -0.0111 0.0036
+X 0.0000 0.0000 -0.0000
+X 0.0007 -0.0134 0.0013
+X -0.0008 0.0179 0.0193
+X -0.0076 0.0223 0.0414
+X -0.0017 -0.0094 0.0015
+X -0.0000 -0.0000 0.0000
+X 0.0020 -0.0202 0.0045
+X 0.0161 0.0080 -0.0029
+X -0.0111 0.0187 0.0332
+X -0.0617 -0.0163 -0.0012
+X 0.0081 0.0112 -0.0148
+X -0.0037 -0.0171 0.0103
+X -0.0073 -0.0092 0.0058
+X -0.0011 -0.0056 0.0022
+X -0.0004 -0.0173 0.0019
+X 0.0316 -0.0108 0.0090
+X -0.0000 0.0000 0.0000
+X 0.0076 -0.0071 -0.0060
+X -0.0073 -0.0163 0.0092
+X -0.0179 0.0245 0.0036
+X 0.0150 -0.0121 -0.0585
+X 0.0113 -0.0120 0.0029
+X 0.0038 -0.0168 0.0094
+X 0.0000 0.0000 -0.0000
+X -0.0156 -0.0218 -0.0007
+X 0.0007 -0.0103 0.0037
+X -0.0024 0.0216 0.0019
+X 0.0136 -0.0017 -0.0107
+X -0.0310 0.0240 0.0445
+X 0.0000 -0.0000 -0.0000
+X 0.0027 -0.0335 0.0016
+X -0.0149 -0.0070 -0.0146
+X -0.0008 0.0060 0.0027
+X -0.0032 0.0092 -0.0087
+X 0.0499 0.0292 0.0103
+X 0.0072 -0.0178 -0.0005
+X 0.0096 0.0065 0.0093
+X -0.0023 -0.0200 0.0009
+X 0.0028 -0.0075 0.0185
+X -0.0172 0.0349 0.0015
+X -0.0353 -0.0173 0.0043
+X -0.0152 -0.0173 0.0129
+X -0.0004 -0.0068 -0.0173
+X 0.0190 0.0027 0.0199
+X 0.0000 -0.0000 -0.0000
+X -0.0001 0.0724 -0.0046
+X 0.0164 -0.0095 -0.0326
+X 0.0083 -0.0260 0.0037
+X 0.0089 -0.0051 -0.0094
+X -0.0005 -0.0005 0.0004
+X 0.0000 0.0000 0.0000
+X 0.0034 -0.0204 0.0061
+X -0.0107 -0.0009 -0.0159
+X 0.0010 0.0212 0.0200
+X 0.0015 -0.0009 0.0008
+X 0.0085 -0.0057 -0.0185
+X 0.0053 -0.0101 -0.0022
+X -0.0018 -0.0019 -0.0007
+X 0.0098 0.0035 0.0298
+X -0.0207 -0.0346 0.0027
+X -0.0010 -0.0109 0.0040
+X 0.0032 -0.0178 -0.0149
+X 0.0042 -0.0231 -0.0099
+X -0.0000 0.0000 0.0000
+X 0.0009 -0.0162 0.0044
+X -0.0018 -0.0092 0.0045
+X 0.0048 -0.0004 0.0017
+X 0.0090 0.0013 -0.0035
+X 0.0076 0.0167 0.0361
+X -0.0082 0.0039 0.0207
+X -0.0180 -0.0172 -0.0113
+X -0.0024 -0.0111 0.0027
+X -0.0067 -0.0158 -0.0294
+X 0.0225 0.0486 0.0182
+X -0.0030 -0.0055 0.0079
+X 0.0029 -0.0120 0.0004
+X -0.0328 0.0006 -0.0104
+X 0.0127 -0.0034 -0.0061
+X -0.0156 -0.0170 -0.0022
+X 0.0018 -0.0176 0.0047
+X 0.0107 -0.0087 -0.0337
+X 0.0058 -0.0155 -0.0006
+X -0.0000 0.0000 0.0000
+X -0.0009 0.0021 0.0005
+X 0.0115 -0.0131 -0.0039
+X -0.0000 -0.0000 -0.0000
+X 0.0199 0.0004 0.0086
+X 0.0008 -0.0032 -0.0016
+X 0.0060 -0.0147 0.0031
+X -0.0075 -0.0163 -0.0412
+X -0.0295 -0.0306 0.0019
+X -0.0006 -0.0038 0.0076
+X 0.0105 -0.0161 -0.0063
+X -0.0007 -0.0162 -0.0062
+X -0.0031 -0.0128 0.0025
+X -0.0005 -0.0169 0.0037
+X 0.0029 -0.0191 -0.0218
+X -0.0181 -0.0115 0.0050
+X -0.0000 0.0000 0.0000
+X -0.0013 -0.0019 0.0022
+X 0.0085 -0.0101 -0.0039
+X 0.0038 -0.0252 -0.0024
+X -0.0153 0.0201 -0.0113
+X 0.0054 -0.0160 0.0010
+X 0.0011 -0.0132 -0.0009
+X 0.0000 0.0000 0.0000
+X -0.0087 -0.0148 -0.0136
+X -0.0013 -0.0051 0.0071
+X -0.0008 0.0495 -0.0018
+X 0.0014 -0.0111 0.0046
+X 0.0041 -0.0308 0.0082
+X 0.0012 -0.0063 0.0094
+X 0.0034 -0.0002 0.0058
+X -0.0246 -0.0071 0.0076
+X 0.0003 -0.0051 -0.0030
+X 0.0007 0.0026 0.0003
+X -0.0128 0.0251 -0.0327
+X 0.0094 -0.0034 0.0174
+X -0.0025 -0.0030 -0.0001
+X 0.0010 -0.0156 0.0111
+X -0.0129 0.0049 0.0076
+X 0.0000 0.0000 -0.0000
+X -0.0208 0.0329 0.0249
+X 0.0342 -0.0167 0.0018
+X 0.0025 -0.0101 -0.0019
+X 0.0315 -0.0187 -0.0116
+X 0.0075 -0.0138 -0.0002
+X 0.0126 0.0394 -0.0164
+X -0.0016 -0.0116 0.0057
+X -0.0402 -0.0164 0.0570
+X 0.0371 0.0254 -0.0574
+X -0.0010 0.0269 -0.0118
+X 0.0017 -0.0078 -0.0059
+X 0.0036 -0.0229 -0.0022
+X 0.0122 -0.0356 0.0206
+X 0.0044 -0.0072 0.0006
+X -0.0000 0.0000 -0.0000
+X -0.0051 0.0002 0.0550
+X -0.0230 0.0128 0.0034
+X -0.0078 -0.0128 -0.0030
+X -0.0135 0.0335 -0.0049
+X 0.0009 -0.0164 0.0051
+X -0.0354 -0.0013 -0.0235
+X 0.0027 -0.0045 0.0061
+X 0.0016 -0.0103 0.0026
+X 0.0029 -0.0081 0.0038
+X -0.0000 -0.0000 -0.0000
+X -0.0488 -0.0246 0.0056
+X -0.0094 0.0028 0.0100
+X 0.0101 0.0081 -0.0127
+X 0.0019 -0.0179 0.0044
+X -0.0027 0.0001 0.0024
+X 0.0125 0.0038 -0.0026
+X 0.0027 -0.0093 0.0046
+X 0.0022 -0.0190 0.0054
+X 0.0000 0.0000 0.0000
+X -0.0148 0.0157 -0.0009
+X -0.0039 -0.0101 -0.0272
+X 0.0007 -0.0047 0.0110
+X 0.0005 -0.0055 0.0019
+X 0.0088 -0.0093 0.0049
+X 0.0093 -0.0047 -0.0145
+X 0.0138 -0.0022 0.0126
+X 0.0045 -0.0226 0.0076
+X 0.0240 -0.0102 0.0190
+X -0.0055 -0.0155 0.0004
+X 0.0001 0.0001 -0.0001
+X 0.0025 0.0029 0.0000
+X 0.0059 -0.0169 -0.0151
+X 0.0114 0.0059 0.0033
+X -0.0024 -0.0035 0.0008
+X -0.0026 -0.0012 0.0023
+X 0.0126 -0.0151 0.0053
+X -0.0032 -0.0139 -0.0431
+X -0.0000 0.0000 -0.0000
+X 0.0001 -0.0118 0.0120
+X 0.0109 -0.0313 0.0169
+X 0.0000 0.0000 0.0000
+X -0.0060 -0.0110 0.0084
+X -0.0201 -0.0493 0.0283
+X -0.0181 0.0159 0.0027
+X 0.0045 0.0006 -0.0050
+X 0.0000 -0.0003 -0.0001
+X -0.0055 0.0053 -0.0273
+X -0.0019 0.0236 0.0055
+X 0.0000 -0.0000 -0.0000
+X 0.0097 -0.0053 -0.0141
+X -0.0000 0.0000 -0.0000
+X 0.0032 -0.0028 -0.0063
+X -0.0045 -0.0019 -0.0040
+X 0.0033 -0.0202 0.0330
+X 0.0000 -0.0000 0.0000
+X -0.0075 -0.0194 0.0007
+X 0.0053 0.0324 0.0101
+X -0.0093 0.0060 -0.0086
+X 0.0100 0.0026 -0.0077
+X -0.0088 0.0086 0.0092
+X 0.0008 -0.0122 0.0026
+X 0.0114 -0.0004 -0.0062
+X 0.0042 -0.0187 0.0084
+X 0.0036 -0.0054 0.0047
+X -0.0035 -0.0137 0.0037
+X 0.0197 -0.0193 -0.0328
+X -0.0000 0.0000 -0.0000
+X -0.0054 -0.0010 0.0079
+X 0.0082 -0.0172 -0.0005
+X -0.0002 0.0101 -0.0083
+X -0.0115 -0.0046 -0.0049
+X 0.0000 0.0000 -0.0000
+X 0.0027 -0.0003 -0.0024
+X 0.0000 -0.0000 0.0000
+X 0.0044 -0.0040 0.0386
+X -0.0008 -0.0157 0.0002
+X -0.0079 -0.0076 0.0179
+X 0.0080 -0.0025 0.0196
+X 0.0070 -0.0089 0.0100
+X -0.0100 -0.0095 -0.0085
+X -0.0005 -0.0006 0.0007
+X -0.0001 -0.0169 0.0002
+X -0.0069 -0.0093 -0.0115
+X 0.0009 -0.0116 0.0032
+X -0.0127 0.0031 -0.0053
+X -0.0017 -0.0086 -0.0045
+X -0.0002 -0.0124 0.0012
+X 0.0042 -0.0074 -0.0048
+X -0.0164 -0.0056 0.0015
+X 0.0012 -0.0114 0.0019
+X 0.0081 -0.0128 0.0016
+X 0.0057 0.0076 0.0062
+X 0.0017 0.0244 -0.0296
+X 0.0290 -0.0277 -0.0047
+X 0.0170 -0.0040 -0.0008
+X 0.0000 -0.0000 -0.0000
+X -0.0069 -0.0126 0.0015
+X -0.0033 -0.0229 0.0046
+X 0.0028 -0.0002 -0.0004
+X 0.0020 0.0016 0.0106
+X -0.0257 -0.0126 -0.0208
+X 0.0000 -0.0000 -0.0000
+X -0.0008 0.0001 0.0035
+X 0.0041 -0.0178 -0.0082
+X 0.0319 -0.0214 0.0150
+X -0.0239 0.0021 -0.0149
+X -0.0124 0.0309 0.0054
+X -0.0024 -0.0110 0.0045
+X 0.0141 -0.0203 0.0270
+X 0.0454 -0.0044 -0.0059
+X -0.0012 -0.0083 0.0015
+X 0.0125 -0.0032 -0.0025
+X -0.0000 -0.0000 0.0000
+X -0.0057 -0.0031 -0.0073
+X -0.0043 -0.0056 0.0173
+X 0.0236 -0.0072 0.0140
+X -0.0295 0.0150 0.0058
+X 0.0046 -0.0254 0.0240
+X -0.0044 -0.0055 0.0052
+X 0.0000 -0.0000 -0.0000
+X 0.0083 0.0157 0.0066
+X 0.0000 -0.0000 -0.0000
+X -0.0486 -0.0247 0.0113
+X -0.0229 0.0077 0.0111
+X -0.0010 -0.0039 0.0063
+X 0.0130 0.0049 -0.0244
+X 0.0174 0.0152 -0.0039
+X 0.0000 -0.0000 0.0000
+X -0.0131 -0.0143 0.0105
+X 0.0054 -0.0097 0.0034
+X -0.0013 -0.0045 -0.0201
+X 0.0023 -0.0181 0.0036
+X -0.0139 0.0087 -0.0263
+X 0.0201 -0.0456 0.0270
+X -0.0000 0.0000 -0.0000
+X 0.0026 -0.0075 -0.0010
+X 0.0000 -0.0000 0.0000
+X 0.0000 -0.0006 0.0000
+X 0.0146 0.0131 0.0107
+X 0.0004 -0.0051 0.0004
+X 0.0062 -0.0043 -0.0062
+X -0.0089 0.0000 0.0050
+X -0.0040 -0.0188 0.0150
+X 0.0321 -0.0124 0.0224
+X -0.0075 -0.0152 -0.0029
+X -0.0000 0.0000 0.0000
+X 0.0033 -0.0158 -0.0054
+X 0.0051 0.0069 -0.0051
+X 0.0000 -0.0000 0.0000
+X -0.0058 -0.0079 -0.0029
+X -0.0235 -0.0269 -0.0039
+X 0.0014 -0.0206 -0.0039
+X -0.0023 -0.0041 0.0008
+X 0.0029 -0.0106 0.0064
+X 0.0221 -0.0254 0.0026
+X 0.0047 -0.0009 -0.0130
+X -0.0000 0.0000 -0.0000
+X 0.0000 0.0000 -0.0000
+X -0.0134 -0.0046 -0.0043
+X -0.0020 -0.0201 0.0145
+X 0.0003 -0.0091 0.0012
+X -0.0073 0.0409 -0.0287
+X 0.0000 -0.0000 -0.0000
+X -0.0372 0.0581 -0.0235
+X -0.0035 -0.0124 -0.0082
+X -0.0151 -0.0012 -0.0285
+X -0.0000 -0.0000 0.0000
+X -0.0033 -0.0176 -0.0049
+X 0.0001 0.0019 -0.0026
+X -0.0095 -0.0140 0.0103
+X -0.0006 -0.0109 -0.0077
+X 0.0000 -0.0000 -0.0000
+X 0.0117 -0.0039 -0.0083
+X -0.0000 0.0000 0.0000
+X -0.0000 -0.0000 0.0000
+X 0.0013 -0.0185 0.0000
+X 0.0095 0.0157 0.0142
+X 0.0043 -0.0125 -0.0084
+X -0.0094 -0.0086 0.0044
+X -0.0015 -0.0105 0.0118
+X 0.0119 0.0206 0.0048
+X 0.0031 0.0142 0.0222
+X 0.0087 -0.0113 0.0051
+X -0.0110 0.0003 0.0297
+X 0.0141 -0.0172 -0.0037
+X -0.0294 0.0280 -0.0247
+X 0.0062 0.0023 0.0063
+X -0.0130 0.0195 -0.0196
+X -0.0105 -0.0002 0.0089
+X -0.0463 -0.0103 0.0195
+X -0.0003 -0.0097 0.0081
+X 0.0000 -0.0000 -0.0000
+X 0.0116 0.0355 -0.0097
+X 0.0076 -0.0265 0.0093
+X -0.0134 0.0432 -0.0153
+X 0.0041 -0.0017 0.0055
+X 0.0038 -0.0302 0.0140
+X 0.0045 -0.0064 0.0020
+X 0.0015 -0.0112 -0.0017
+X 0.0017 0.0003 -0.0000
+X 0.0116 0.0494 -0.0270
+X 0.0000 -0.0004 -0.0001
+X 0.0179 0.0280 -0.0154
+X 0.0020 0.0013 -0.0075
+X -0.0001 -0.0001 0.0001
+X 0.0055 -0.0033 0.0084
+X -0.0013 -0.0400 0.0287
+X -0.0019 -0.0283 0.0020
+X 0.0017 -0.0150 -0.0007
+X -0.0000 0.0000 -0.0000
+X -0.0057 -0.0065 -0.0065
+X 0.0014 -0.0031 -0.0056
+X -0.0123 -0.0064 0.0034
+X -0.0000 0.0000 0.0000
+X -0.0000 0.0000 0.0000
+X 0.0332 -0.0243 -0.0182
+X 0.0180 -0.0178 0.0029
+X 0.0235 -0.0179 -0.0295
+X -0.0117 0.0174 0.0423
+X 0.0016 -0.0100 0.0019
+X -0.0058 -0.0182 0.0061
+X -0.0078 -0.0142 -0.0175
+X 0.0106 -0.0109 0.0065
+X -0.0323 0.0035 0.0217
+X 0.0144 -0.0187 0.0051
+X -0.0007 -0.0152 0.0045
+X 0.0000 0.0000 0.0000
+X 0.0522 -0.0117 -0.0211
+X -0.0021 -0.0035 0.0014
+X 0.0004 -0.0090 0.0021
+X 0.0005 0.0005 -0.0004
+X -0.0085 0.0420 -0.0079
+X -0.0336 0.0023 0.0048
+X 0.0087 -0.0074 0.0287
+X 0.0222 0.0133 0.0032
+X -0.0036 -0.0301 0.0100
+X -0.0000 0.0000 -0.0000
+X 0.0103 -0.0088 0.0250
+X 0.0116 0.0074 -0.0020
+X 0.0000 -0.0000 -0.0000
+X 0.0000 0.0000 0.0000
+X -0.0137 -0.0059 -0.0168
+X -0.0032 -0.0088 0.0041
+X 0.0018 -0.0175 0.0027
+X -0.0103 -0.0378 -0.0146
+X -0.0048 -0.0093 0.0014
+X 0.0256 0.0196 -0.0228
+X -0.0000 -0.0000 -0.0000
+X 0.0060 0.0063 0.0029
+X -0.0000 0.0000 -0.0000
+X -0.0002 -0.0020 0.0007
+X 0.0598 -0.0002 -0.0045
+X -0.0000 -0.0000 0.0000
+X 0.0117 0.0131 -0.0123
+X 0.0000 0.0000 0.0000
+X -0.0126 0.0078 0.0063
+X -0.0379 0.0160 0.0097
+X -0.0001 -0.0112 0.0033
+X 0.0043 -0.0163 0.0139
+X 0.0006 -0.0063 0.0138
+X 0.0000 0.0000 0.0000
+X 0.0000 -0.0000 -0.0000
+X -0.0320 -0.0247 -0.0006
+X 0.0000 -0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X 0.0219 0.0461 0.0129
+X -0.0070 0.0115 0.0061
+X 0.0082 0.0579 -0.0253
+X -0.0044 -0.0005 -0.0089
+X 0.0007 0.0000 -0.0007
+X 0.0004 0.0005 0.0002
+X -0.0070 -0.0221 -0.0018
+X 0.0000 0.0000 -0.0000
+X 0.0129 -0.0052 -0.0075
+X 0.0005 -0.0077 0.0047
+X -0.0003 -0.0097 0.0034
+X 0.0164 -0.0021 0.0259
+X 0.0000 -0.0000 -0.0000
+X 0.0376 -0.0153 -0.0165
+X 0.0248 -0.0166 -0.0069
+X 0.0061 -0.0282 -0.0104
+X 0.0210 -0.0008 0.0063
+X -0.0068 -0.0247 0.0218
+X -0.0013 -0.0140 0.0016
+X -0.0036 -0.0069 0.0052
+X 0.0080 -0.0101 -0.0048
+X 0.0000 0.0000 -0.0000
+X 0.0167 -0.0010 -0.0007
+X 0.0000 0.0000 0.0000
+X 0.0051 -0.0213 0.0034
+X 0.0000 0.0000 0.0000
+X 0.0000 0.0000 0.0000
+X -0.0004 0.0223 -0.0222
+X 0.0152 -0.0588 -0.0271
+X 0.0015 -0.0111 0.0049
+X 0.0198 0.0087 -0.0088
+X 0.0000 -0.0000 -0.0000
+X -0.0108 0.0085 0.0054
+X 0.0000 0.0000 -0.0000
+X 0.0154 -0.0094 -0.0128
+X 0.0006 -0.0081 0.0023
+X 0.0001 -0.0005 0.0001
+X -0.0251 0.0090 0.0053
+X -0.0012 -0.0100 0.0010
+X -0.0000 -0.0000 -0.0000
+X -0.0000 0.0000 0.0000
+X 0.0203 0.0001 0.0103
+X -0.0060 -0.0150 0.0003
+X 0.0000 -0.0000 0.0000
+X -0.0014 0.0056 -0.0200
+X -0.0169 0.0229 -0.0235
+X 0.0061 -0.0215 0.0153
+X 0.0007 0.0002 -0.0035
+X 0.0043 -0.0080 0.0008
+X -0.0036 -0.0198 0.0043
+X 0.0063 -0.0014 0.0228
+X 0.0000 -0.0000 -0.0000
+X 0.0031 -0.0399 0.0085
+X 0.0068 0.0099 0.0113
+X 0.0084 -0.0142 0.0059
+X -0.0186 -0.0198 0.0000
+X -0.0192 0.0193 0.0304
+X -0.0383 -0.0112 -0.0115
+X -0.0219 -0.0196 0.0023
+X -0.0020 -0.0097 0.0015
+X 0.0135 0.0068 0.0241
+X 0.0059 -0.0195 0.0013
+X -0.0049 -0.0075 -0.0023
+X -0.0011 -0.0145 0.0004
+X -0.0398 0.0217 -0.0174
+X 0.0036 -0.0237 0.0080
+X 0.0101 -0.0051 -0.0026
+X -0.0040 -0.0004 -0.0042
+X -0.0000 0.0000 0.0000
+X 0.0148 -0.0146 0.0010
+X 0.0016 -0.0169 -0.0064
+X -0.0102 -0.0010 0.0020
+X 0.0711 0.0405 0.0525
+X 0.0008 -0.0169 0.0050
+X 0.0104 0.0059 -0.0107
+X -0.0000 -0.0000 -0.0000
+X 0.0000 -0.0000 -0.0000
+X 0.0126 -0.0146 0.0213
+X 0.0106 -0.0386 0.0150
+X 0.0278 0.0346 0.0065
+X 0.0000 0.0000 -0.0000
+X -0.0193 -0.0102 -0.0007
+X 0.0054 -0.0298 0.0338
+X -0.0253 -0.0149 -0.0374
+X 0.0065 -0.0001 0.0135
+X -0.0139 -0.0245 0.0104
+X 0.0150 0.0227 -0.0130
+X -0.0017 -0.0003 -0.0000
diff --git a/regtest/multicolvar/rt-center2/gas-one.xyz b/regtest/multicolvar/rt-center2/gas-one.xyz
new file mode 100644
index 000000000..efb861494
--- /dev/null
+++ b/regtest/multicolvar/rt-center2/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-center2/plumed.dat b/regtest/multicolvar/rt-center2/plumed.dat
new file mode 100644
index 000000000..6c57fdf4b
--- /dev/null
+++ b/regtest/multicolvar/rt-center2/plumed.dat
@@ -0,0 +1,7 @@
+c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5} LOWMEM
+cc: CENTER_OF_MULTICOLVAR DATA=c1
+
+DUMPATOMS ATOMS=cc FILE=cluster-com.xyz PRECISION=5
+
+d1: DISTANCE ATOMS=cc,21
+r: RESTRAINT ARG=d1 AT=13.0 KAPPA=0.5
diff --git a/src/multicolvar/CenterOfMultiColvar.cpp b/src/multicolvar/CenterOfMultiColvar.cpp
index 1b002ea85..2c3604752 100644
--- a/src/multicolvar/CenterOfMultiColvar.cpp
+++ b/src/multicolvar/CenterOfMultiColvar.cpp
@@ -37,12 +37,12 @@ Calculate a a weighted average position based on the value of some multicolvar.
This action calculates the position of a new virtual atom using the following formula:
\f[
-x_\alpha = \frac{1}{2\pi} \arctan \left[ \frac{ \sum_i w_i \sin\left( 2\pi x_{i,\alpha} \right) }{ \sum_i w_i \cos\left( 2\pi x_{i,\alpha} \right) } \right]
+x_\alpha = \frac{1}{2\pi} \arctan \left[ \frac{ \sum_i w_i f_i \sin\left( 2\pi x_{i,\alpha} \right) }{ \sum_i w_i f_i \cos\left( 2\pi x_{i,\alpha} \right) } \right]
\f]
Where in this expression the \f$w_i\f$ values are a set of weights calculated within a multicolvar
-action. The \f$x_{i,\alpha}\f$ values are the positions (in scaled coordinates) associated with each
-of the multicolvars calculated.
+action and the \f$f_i\f$ are the values of the multicolvar functions. The \f$x_{i,\alpha}\f$ values are
+the positions (in scaled coordinates) associated with each of the multicolvars calculated.
\bug The virial contribution for this type of virtual atom is not currently evaluated so do not use in bias functions unless the volume of the cell is fixed
@@ -57,14 +57,12 @@ You can thus calculate the position of the droplet using an input like the one s
\verbatim
c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5}
-cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM
-cc: CENTER_OF_MULTICOLVAR DATA=cf
+cc: CENTER_OF_MULTICOLVAR DATA=c1
\endverbatim
-The first line here calclates the coordination numbers of all the atoms in the system. The second line then transforms
-these coordination number by a switching function that is only equal to one if the coordination number is greater than 2.
-The weights in the above expression for the center (which will be a virtual atom labelled cc for the above input) are thus
-transformed values of the various coordination numbers.
+The first line here calclates the coordination numbers of all the atoms in the system. The virtual atom then uses the values
+of the coordination numbers calculated by the action labelled c1 when it calculates the Berry Phase average described above.
+(N.B. the \f$w_i\f$ in the above expression are all set equal to 1 in this case)
*/
//+ENDPLUMEDOC
--
GitLab