diff --git a/regtest/adjmat/rt-dfg-wcsurf/plumed.dat b/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
index 009c6f93e686301ccdf3f0e8a4753fdc170fd016..e0b4cc6bd4aed01b14707e58dbad5218bda64848 100644
--- a/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
+++ b/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
@@ -5,4 +5,4 @@ dfs: DFSCLUSTERING MATRIX=mat
clust1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1
dens: MULTICOLVARDENS DATA=clust1 ORIGIN=1 DIR=xyz NBINS=30,30,30 BANDWIDTH=0.1,0.1,0.1
-FIND_CONTOUR GRID=dens CONTOUR=250.0 FILE=surface.xyz PRECISION=4 UNITS=A
+FIND_CONTOUR GRID=dens CONTOUR=250.0 USE_ALL_DATA FILE=surface.xyz PRECISION=4 UNITS=A
diff --git a/regtest/analysis/rt-cube/fesA1.cube.reference b/regtest/analysis/rt-cube/fesA1.cube.reference
index 2fb4d61fefdcfbcf8e97547c53b704eb7d197e79..f75ad51cf2cbd34923042250e48c341427109131 100644
--- a/regtest/analysis/rt-cube/fesA1.cube.reference
+++ b/regtest/analysis/rt-cube/fesA1.cube.reference
@@ -1,207 +1,207 @@
PLUMED CUBE FILE
OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
-1 -1.650 -1.650 -1.650
-10 0.300 0.000 0.000
-10 0.000 0.300 0.000
-10 0.000 0.000 0.300
-1 0.000 0.000 0.000
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- 13.921 14.197 14.690 15.399
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- 12.850 13.119 13.603 14.302
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+1 -1.650 -1.650 -1.650
+10 0.300 0.000 0.000
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+10 0.000 0.000 0.300
+1 0.000 0.000 0.000
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diff --git a/regtest/analysis/rt-cube/fesA2.cube.reference b/regtest/analysis/rt-cube/fesA2.cube.reference
index e893cd16f76f1b972a04361530a571e6021ba59e..f75ad51cf2cbd34923042250e48c341427109131 100644
--- a/regtest/analysis/rt-cube/fesA2.cube.reference
+++ b/regtest/analysis/rt-cube/fesA2.cube.reference
@@ -1,207 +1,207 @@
PLUMED CUBE FILE
OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
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diff --git a/regtest/analysis/rt-cube/histoA1.cube.reference b/regtest/analysis/rt-cube/histoA1.cube.reference
index 10c48d5b154ffecc6e9a966ae1b05d4272395448..4bc15e8aa08d97f173fed8575369a92d7694c456 100644
--- a/regtest/analysis/rt-cube/histoA1.cube.reference
+++ b/regtest/analysis/rt-cube/histoA1.cube.reference
@@ -1,207 +1,207 @@
PLUMED CUBE FILE
OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
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diff --git a/regtest/analysis/rt-cube/histoA2.cube.reference b/regtest/analysis/rt-cube/histoA2.cube.reference
index 1fa84a79083ed3c49bc448ccdfbc67071c9b14ea..62beb715583cf971bbff6c2e13e8a00c8bf47212 100644
--- a/regtest/analysis/rt-cube/histoA2.cube.reference
+++ b/regtest/analysis/rt-cube/histoA2.cube.reference
@@ -1,207 +1,207 @@
PLUMED CUBE FILE
OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
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+ 0.0559 0.0527 0.0456 0.0363
+ 0.0124 0.0195 0.0281 0.0374 0.0456 0.0511
+ 0.0527 0.0499 0.0434 0.0347
+ 0.0104 0.0164 0.0238 0.0318 0.0390 0.0440
+ 0.0456 0.0434 0.0380 0.0305
+ 0.0080 0.0127 0.0185 0.0249 0.0307 0.0348
+ 0.0363 0.0347 0.0305 0.0247
+ 0.0038 0.0058 0.0082 0.0105 0.0125 0.0136
+ 0.0135 0.0124 0.0105 0.0081
+ 0.0058 0.0089 0.0126 0.0163 0.0194 0.0212
+ 0.0213 0.0196 0.0166 0.0129
+ 0.0082 0.0126 0.0179 0.0233 0.0278 0.0305
+ 0.0308 0.0285 0.0243 0.0190
+ 0.0105 0.0163 0.0233 0.0305 0.0366 0.0403
+ 0.0409 0.0381 0.0326 0.0256
+ 0.0125 0.0194 0.0278 0.0366 0.0441 0.0490
+ 0.0499 0.0467 0.0402 0.0318
+ 0.0136 0.0212 0.0305 0.0403 0.0490 0.0546
+ 0.0559 0.0527 0.0456 0.0363
+ 0.0135 0.0213 0.0308 0.0409 0.0499 0.0559
+ 0.0576 0.0546 0.0475 0.0380
+ 0.0124 0.0196 0.0285 0.0381 0.0467 0.0527
+ 0.0546 0.0520 0.0455 0.0366
+ 0.0105 0.0166 0.0243 0.0326 0.0402 0.0456
+ 0.0475 0.0455 0.0400 0.0323
+ 0.0081 0.0129 0.0190 0.0256 0.0318 0.0363
+ 0.0380 0.0366 0.0323 0.0263
+ 0.0034 0.0052 0.0073 0.0095 0.0113 0.0124
+ 0.0124 0.0114 0.0097 0.0075
+ 0.0052 0.0080 0.0114 0.0148 0.0177 0.0195
+ 0.0196 0.0182 0.0155 0.0121
+ 0.0073 0.0114 0.0162 0.0212 0.0255 0.0281
+ 0.0285 0.0266 0.0227 0.0179
+ 0.0095 0.0148 0.0212 0.0279 0.0337 0.0374
+ 0.0381 0.0357 0.0307 0.0243
+ 0.0113 0.0177 0.0255 0.0337 0.0409 0.0456
+ 0.0467 0.0440 0.0381 0.0303
+ 0.0124 0.0195 0.0281 0.0374 0.0456 0.0511
+ 0.0527 0.0499 0.0434 0.0347
+ 0.0124 0.0196 0.0285 0.0381 0.0467 0.0527
+ 0.0546 0.0520 0.0455 0.0366
+ 0.0114 0.0182 0.0266 0.0357 0.0440 0.0499
+ 0.0520 0.0498 0.0438 0.0354
+ 0.0097 0.0155 0.0227 0.0307 0.0381 0.0434
+ 0.0455 0.0438 0.0387 0.0314
+ 0.0075 0.0121 0.0179 0.0243 0.0303 0.0347
+ 0.0366 0.0354 0.0314 0.0256
+ 0.0028 0.0043 0.0061 0.0079 0.0095 0.0104
+ 0.0105 0.0097 0.0082 0.0065
+ 0.0043 0.0066 0.0095 0.0124 0.0149 0.0164
+ 0.0166 0.0155 0.0133 0.0104
+ 0.0061 0.0095 0.0135 0.0178 0.0215 0.0238
+ 0.0243 0.0227 0.0196 0.0155
+ 0.0079 0.0124 0.0178 0.0235 0.0285 0.0318
+ 0.0326 0.0307 0.0266 0.0211
+ 0.0095 0.0149 0.0215 0.0285 0.0348 0.0390
+ 0.0402 0.0381 0.0331 0.0265
+ 0.0104 0.0164 0.0238 0.0318 0.0390 0.0440
+ 0.0456 0.0434 0.0380 0.0305
+ 0.0105 0.0166 0.0243 0.0326 0.0402 0.0456
+ 0.0475 0.0455 0.0400 0.0323
+ 0.0097 0.0155 0.0227 0.0307 0.0381 0.0434
+ 0.0455 0.0438 0.0387 0.0314
+ 0.0082 0.0133 0.0196 0.0266 0.0331 0.0380
+ 0.0400 0.0387 0.0344 0.0280
+ 0.0065 0.0104 0.0155 0.0211 0.0265 0.0305
+ 0.0323 0.0314 0.0280 0.0230
+ 0.0021 0.0032 0.0046 0.0060 0.0072 0.0080
+ 0.0081 0.0075 0.0065 0.0051
+ 0.0032 0.0050 0.0072 0.0095 0.0114 0.0127
+ 0.0129 0.0121 0.0104 0.0082
+ 0.0046 0.0072 0.0104 0.0137 0.0166 0.0185
+ 0.0190 0.0179 0.0155 0.0123
+ 0.0060 0.0095 0.0137 0.0182 0.0222 0.0249
+ 0.0256 0.0243 0.0211 0.0169
+ 0.0072 0.0114 0.0166 0.0222 0.0272 0.0307
+ 0.0318 0.0303 0.0265 0.0213
+ 0.0080 0.0127 0.0185 0.0249 0.0307 0.0348
+ 0.0363 0.0347 0.0305 0.0247
+ 0.0081 0.0129 0.0190 0.0256 0.0318 0.0363
+ 0.0380 0.0366 0.0323 0.0263
+ 0.0075 0.0121 0.0179 0.0243 0.0303 0.0347
+ 0.0366 0.0354 0.0314 0.0256
+ 0.0065 0.0104 0.0155 0.0211 0.0265 0.0305
+ 0.0323 0.0314 0.0280 0.0230
+ 0.0051 0.0082 0.0123 0.0169 0.0213 0.0247
+ 0.0263 0.0256 0.0230 0.0189
diff --git a/regtest/analysis/rt-cube/plumed.dat b/regtest/analysis/rt-cube/plumed.dat
index f62456dd7877409758531206698dfab644d8bc45..ed5f4a5f261209fd96a09b2956e5b5de2d1512c2 100755
--- a/regtest/analysis/rt-cube/plumed.dat
+++ b/regtest/analysis/rt-cube/plumed.dat
@@ -15,7 +15,18 @@ HISTOGRAM ...
PRINT_GRID GRID=hA1 STRIDE=1 FILE=histoA1
PRINT_CUBE GRID=hA1 STRIDE=1 FILE=histoA1.cube FMT=%8.4f
-CONVERT_TO_FES GRID=hA1 TEMP=300 LABEL=fA1
+HISTOGRAM ...
+ ARG=x1,x2,x3
+ TEMP=300
+ GRID_MIN=0.0,0.0,0.0
+ GRID_MAX=3.0,3.0,3.0
+ GRID_BIN=10,10,10
+ BANDWIDTH=1.0,1.0,1.0
+ LABEL=fhA1
+... HISTOGRAM
+
+CONVERT_TO_FES GRID=fhA1 TEMP=300 LABEL=fA1
+PRINT_GRID GRID=fA1 STRIDE=1 FILE=fesA1
PRINT_CUBE GRID=fA1 STRIDE=1 FILE=fesA1.cube FMT=%8.3f
HISTOGRAM ...
@@ -31,5 +42,16 @@ HISTOGRAM ...
PRINT_CUBE GRID=hA2 STRIDE=2 FILE=histoA2.cube FMT=%8.4f
-CONVERT_TO_FES GRID=hA2 TEMP=300 LABEL=fA2
+HISTOGRAM ...
+ ARG=x1,x2,x3
+ TEMP=300
+ GRID_MIN=0.0,0.0,0.0
+ GRID_MAX=3.0,3.0,3.0
+ GRID_BIN=10,10,10
+ BANDWIDTH=1.0,1.0,1.0
+ NOMEMORY
+ LABEL=fhA2
+... HISTOGRAM
+
+CONVERT_TO_FES GRID=fhA2 TEMP=300 LABEL=fA2
PRINT_CUBE GRID=fA2 STRIDE=2 FILE=fesA2.cube FMT=%8.3f
diff --git a/regtest/analysis/rt-histo/analysis.0.fesA1.reference b/regtest/analysis/rt-histo/analysis.0.fesA1.reference
index 27fd0bbb32936bfd4c5b4343044469c28b883453..ba54f47334adc507bc270e6c3040ab5acd4baae6 100644
--- a/regtest/analysis/rt-histo/analysis.0.fesA1.reference
+++ b/regtest/analysis/rt-histo/analysis.0.fesA1.reference
@@ -4,44 +4,44 @@
#! SET max_x 3.0
#! SET nbins_x 100
#! SET periodic_x false
- 0.0000 inf nan
- 0.0300 inf nan
- 0.0600 inf nan
- 0.0900 inf nan
- 0.1200 inf nan
- 0.1500 inf nan
- 0.1800 inf nan
- 0.2100 inf nan
- 0.2400 inf nan
- 0.2700 inf nan
- 0.3000 inf nan
- 0.3300 inf nan
- 0.3600 inf nan
- 0.3900 inf nan
- 0.4200 inf nan
- 0.4500 inf nan
- 0.4800 inf nan
- 0.5100 inf nan
- 0.5400 inf nan
- 0.5700 inf nan
- 0.6000 inf nan
- 0.6300 inf nan
- 0.6600 inf nan
- 0.6900 inf nan
- 0.7200 inf nan
- 0.7500 inf nan
- 0.7800 inf nan
- 0.8100 inf nan
- 0.8400 inf nan
- 0.8700 inf nan
- 0.9000 inf nan
- 0.9300 inf nan
- 0.9600 inf nan
- 0.9900 inf nan
- 1.0200 inf nan
- 1.0500 inf nan
- 1.0800 inf nan
- 1.1100 inf nan
+ 0.0000 inf 0.0000
+ 0.0300 inf 0.0000
+ 0.0600 inf 0.0000
+ 0.0900 inf 0.0000
+ 0.1200 inf 0.0000
+ 0.1500 inf 0.0000
+ 0.1800 inf 0.0000
+ 0.2100 inf 0.0000
+ 0.2400 inf 0.0000
+ 0.2700 inf 0.0000
+ 0.3000 inf 0.0000
+ 0.3300 inf 0.0000
+ 0.3600 inf 0.0000
+ 0.3900 inf 0.0000
+ 0.4200 inf 0.0000
+ 0.4500 inf 0.0000
+ 0.4800 inf 0.0000
+ 0.5100 inf 0.0000
+ 0.5400 inf 0.0000
+ 0.5700 inf 0.0000
+ 0.6000 inf 0.0000
+ 0.6300 inf 0.0000
+ 0.6600 inf 0.0000
+ 0.6900 inf 0.0000
+ 0.7200 inf 0.0000
+ 0.7500 inf 0.0000
+ 0.7800 inf 0.0000
+ 0.8100 inf 0.0000
+ 0.8400 inf 0.0000
+ 0.8700 inf 0.0000
+ 0.9000 inf 0.0000
+ 0.9300 inf 0.0000
+ 0.9600 inf 0.0000
+ 0.9900 inf 0.0000
+ 1.0200 inf 0.0000
+ 1.0500 inf 0.0000
+ 1.0800 inf 0.0000
+ 1.1100 inf 0.0000
1.1400 12.7120 -89.7962
1.1700 10.1304 -82.3132
1.2000 7.7732 -74.8302
@@ -67,41 +67,41 @@
1.8000 7.7732 74.8302
1.8300 10.1304 82.3132
1.8600 12.7120 89.7962
- 1.8900 inf nan
- 1.9200 inf nan
- 1.9500 inf nan
- 1.9800 inf nan
- 2.0100 inf nan
- 2.0400 inf nan
- 2.0700 inf nan
- 2.1000 inf nan
- 2.1300 inf nan
- 2.1600 inf nan
- 2.1900 inf nan
- 2.2200 inf nan
- 2.2500 inf nan
- 2.2800 inf nan
- 2.3100 inf nan
- 2.3400 inf nan
- 2.3700 inf nan
- 2.4000 inf nan
- 2.4300 inf nan
- 2.4600 inf nan
- 2.4900 inf nan
- 2.5200 inf nan
- 2.5500 inf nan
- 2.5800 inf nan
- 2.6100 inf nan
- 2.6400 inf nan
- 2.6700 inf nan
- 2.7000 inf nan
- 2.7300 inf nan
- 2.7600 inf nan
- 2.7900 inf nan
- 2.8200 inf nan
- 2.8500 inf nan
- 2.8800 inf nan
- 2.9100 inf nan
- 2.9400 inf nan
- 2.9700 inf nan
- 3.0000 inf nan
+ 1.8900 inf 0.0000
+ 1.9200 inf 0.0000
+ 1.9500 inf 0.0000
+ 1.9800 inf 0.0000
+ 2.0100 inf 0.0000
+ 2.0400 inf 0.0000
+ 2.0700 inf 0.0000
+ 2.1000 inf 0.0000
+ 2.1300 inf 0.0000
+ 2.1600 inf 0.0000
+ 2.1900 inf 0.0000
+ 2.2200 inf 0.0000
+ 2.2500 inf 0.0000
+ 2.2800 inf 0.0000
+ 2.3100 inf 0.0000
+ 2.3400 inf 0.0000
+ 2.3700 inf 0.0000
+ 2.4000 inf 0.0000
+ 2.4300 inf 0.0000
+ 2.4600 inf 0.0000
+ 2.4900 inf 0.0000
+ 2.5200 inf 0.0000
+ 2.5500 inf 0.0000
+ 2.5800 inf 0.0000
+ 2.6100 inf 0.0000
+ 2.6400 inf 0.0000
+ 2.6700 inf 0.0000
+ 2.7000 inf 0.0000
+ 2.7300 inf 0.0000
+ 2.7600 inf 0.0000
+ 2.7900 inf 0.0000
+ 2.8200 inf 0.0000
+ 2.8500 inf 0.0000
+ 2.8800 inf 0.0000
+ 2.9100 inf 0.0000
+ 2.9400 inf 0.0000
+ 2.9700 inf 0.0000
+ 3.0000 inf 0.0000
diff --git a/regtest/analysis/rt-histo/fesA1.reference b/regtest/analysis/rt-histo/fesA1.reference
index 8d48222eceef025b1c15e859c47dddc10dba73ff..d585ce0bcc9594681e76a02bae3af56aae2f009d 100644
--- a/regtest/analysis/rt-histo/fesA1.reference
+++ b/regtest/analysis/rt-histo/fesA1.reference
@@ -4,69 +4,69 @@
#! SET max_x 3.0
#! SET nbins_x 100
#! SET periodic_x false
- 0.0000 inf nan
- 0.0300 inf nan
- 0.0600 inf nan
- 0.0900 inf nan
- 0.1200 inf nan
- 0.1500 inf nan
- 0.1800 inf nan
- 0.2100 inf nan
- 0.2400 inf nan
- 0.2700 inf nan
- 0.3000 inf nan
- 0.3300 inf nan
- 0.3600 inf nan
- 0.3900 inf nan
- 0.4200 inf nan
- 0.4500 inf nan
- 0.4800 inf nan
- 0.5100 inf nan
- 0.5400 inf nan
- 0.5700 inf nan
- 0.6000 inf nan
- 0.6300 inf nan
- 0.6600 inf nan
- 0.6900 inf nan
- 0.7200 inf nan
- 0.7500 inf nan
- 0.7800 inf nan
- 0.8100 inf nan
- 0.8400 inf nan
- 0.8700 inf nan
- 0.9000 inf nan
- 0.9300 inf nan
- 0.9600 inf nan
- 0.9900 inf nan
- 1.0200 inf nan
- 1.0500 inf nan
- 1.0800 inf nan
- 1.1100 inf nan
- 1.1400 14.4487 -90.0824
- 1.1700 11.8631 -82.4292
- 1.2000 9.5032 -74.8639
- 1.2300 7.3697 -67.3543
- 1.2600 5.4619 -59.8764
- 1.2900 3.7779 -52.3856
- 1.3200 2.3185 -44.8981
- 1.3500 1.0837 -37.4143
- 1.3800 0.0735 -29.9314
- 1.4100 -0.7122 -22.4487
- 1.4400 -1.2733 -14.9663
+ 0.0000 inf 0.0000
+ 0.0300 inf 0.0000
+ 0.0600 inf 0.0000
+ 0.0900 inf 0.0000
+ 0.1200 inf 0.0000
+ 0.1500 inf 0.0000
+ 0.1800 inf 0.0000
+ 0.2100 inf 0.0000
+ 0.2400 inf 0.0000
+ 0.2700 inf 0.0000
+ 0.3000 inf 0.0000
+ 0.3300 inf 0.0000
+ 0.3600 inf 0.0000
+ 0.3900 inf 0.0000
+ 0.4200 inf 0.0000
+ 0.4500 inf 0.0000
+ 0.4800 inf 0.0000
+ 0.5100 inf 0.0000
+ 0.5400 inf 0.0000
+ 0.5700 inf 0.0000
+ 0.6000 inf 0.0000
+ 0.6300 inf 0.0000
+ 0.6600 inf 0.0000
+ 0.6900 inf 0.0000
+ 0.7200 inf 0.0000
+ 0.7500 inf 0.0000
+ 0.7800 inf 0.0000
+ 0.8100 inf 0.0000
+ 0.8400 inf 0.0000
+ 0.8700 inf 0.0000
+ 0.9000 inf 0.0000
+ 0.9300 inf 0.0000
+ 0.9600 inf 0.0000
+ 0.9900 inf 0.0000
+ 1.0200 inf 0.0000
+ 1.0500 inf 0.0000
+ 1.0800 inf 0.0000
+ 1.1100 inf 0.0000
+ 1.1400 14.4409 -89.7962
+ 1.1700 11.8593 -82.3132
+ 1.2000 9.5021 -74.8302
+ 1.2300 7.3695 -67.3471
+ 1.2600 5.4613 -59.8641
+ 1.2900 3.7776 -52.3811
+ 1.3200 2.3184 -44.8981
+ 1.3500 1.0837 -37.4151
+ 1.3800 0.0735 -29.9321
+ 1.4100 -0.7122 -22.4490
+ 1.4400 -1.2734 -14.9660
1.4700 -1.6101 -7.4830
- 1.5000 -1.7223 0.0000
+ 1.5000 -1.7224 0.0000
1.5300 -1.6101 7.4830
- 1.5600 -1.2733 14.9663
- 1.5900 -0.7122 22.4487
- 1.6200 0.0698 29.7442
- 1.6500 1.0670 36.5796
- 1.6800 2.2443 41.2424
- 1.7100 3.4613 37.5174
- 1.7400 4.2792 12.7801
- 1.7700 4.0939 -23.8285
- 1.8000 3.0696 -40.4271
- 1.8300 1.8368 -40.1618
- 1.8600 0.7120 -34.4135
+ 1.5600 -1.2734 14.9660
+ 1.5900 -0.7122 22.4490
+ 1.6200 0.0698 29.7449
+ 1.6500 1.0670 36.5804
+ 1.6800 2.2442 41.2424
+ 1.7100 3.4610 37.5147
+ 1.7400 4.2788 12.7785
+ 1.7700 4.0938 -23.8284
+ 1.8000 3.0696 -40.4258
+ 1.8300 1.8367 -40.1606
+ 1.8600 0.7119 -34.4131
1.8900 -0.2133 -27.4377
1.9200 -0.9242 -19.9547
1.9500 -1.4105 -12.4717
@@ -83,25 +83,25 @@
2.2800 8.0555 69.8415
2.3100 10.2630 77.3245
2.3400 12.6949 84.8075
- 2.3700 inf nan
- 2.4000 inf nan
- 2.4300 inf nan
- 2.4600 inf nan
- 2.4900 inf nan
- 2.5200 inf nan
- 2.5500 inf nan
- 2.5800 inf nan
- 2.6100 inf nan
- 2.6400 inf nan
- 2.6700 inf nan
- 2.7000 inf nan
- 2.7300 inf nan
- 2.7600 inf nan
- 2.7900 inf nan
- 2.8200 inf nan
- 2.8500 inf nan
- 2.8800 inf nan
- 2.9100 inf nan
- 2.9400 inf nan
- 2.9700 inf nan
- 3.0000 inf nan
+ 2.3700 inf 0.0000
+ 2.4000 inf 0.0000
+ 2.4300 inf 0.0000
+ 2.4600 inf 0.0000
+ 2.4900 inf 0.0000
+ 2.5200 inf 0.0000
+ 2.5500 inf 0.0000
+ 2.5800 inf 0.0000
+ 2.6100 inf 0.0000
+ 2.6400 inf 0.0000
+ 2.6700 inf 0.0000
+ 2.7000 inf 0.0000
+ 2.7300 inf 0.0000
+ 2.7600 inf 0.0000
+ 2.7900 inf 0.0000
+ 2.8200 inf 0.0000
+ 2.8500 inf 0.0000
+ 2.8800 inf 0.0000
+ 2.9100 inf 0.0000
+ 2.9400 inf 0.0000
+ 2.9700 inf 0.0000
+ 3.0000 inf 0.0000
diff --git a/regtest/analysis/rt-histo/fesA1u.reference b/regtest/analysis/rt-histo/fesA1u.reference
index 3dface3c882b88c4102913840f32450ec37b2333..c573d5d233dfc459020520e4e858a5d085495e99 100644
--- a/regtest/analysis/rt-histo/fesA1u.reference
+++ b/regtest/analysis/rt-histo/fesA1u.reference
@@ -4,69 +4,69 @@
#! SET max_x 3.0
#! SET nbins_x 100
#! SET periodic_x false
- 0.0000 inf nan
- 0.0300 inf nan
- 0.0600 inf nan
- 0.0900 inf nan
- 0.1200 inf nan
- 0.1500 inf nan
- 0.1800 inf nan
- 0.2100 inf nan
- 0.2400 inf nan
- 0.2700 inf nan
- 0.3000 inf nan
- 0.3300 inf nan
- 0.3600 inf nan
- 0.3900 inf nan
- 0.4200 inf nan
- 0.4500 inf nan
- 0.4800 inf nan
- 0.5100 inf nan
- 0.5400 inf nan
- 0.5700 inf nan
- 0.6000 inf nan
- 0.6300 inf nan
- 0.6600 inf nan
- 0.6900 inf nan
- 0.7200 inf nan
- 0.7500 inf nan
- 0.7800 inf nan
- 0.8100 inf nan
- 0.8400 inf nan
- 0.8700 inf nan
- 0.9000 inf nan
- 0.9300 inf nan
- 0.9600 inf nan
- 0.9900 inf nan
- 1.0200 inf nan
- 1.0500 inf nan
- 1.0800 inf nan
- 1.1100 inf nan
- 1.1400 12.7198 -90.0824
- 1.1700 10.1341 -82.4292
- 1.2000 7.7743 -74.8639
- 1.2300 5.6408 -67.3543
- 1.2600 3.7329 -59.8764
- 1.2900 2.0489 -52.3856
- 1.3200 0.5896 -44.8981
- 1.3500 -0.6452 -37.4143
- 1.3800 -1.6554 -29.9314
- 1.4100 -2.4411 -22.4487
- 1.4400 -3.0023 -14.9663
- 1.4700 -3.3391 -7.4830
+ 0.0000 inf 0.0000
+ 0.0300 inf 0.0000
+ 0.0600 inf 0.0000
+ 0.0900 inf 0.0000
+ 0.1200 inf 0.0000
+ 0.1500 inf 0.0000
+ 0.1800 inf 0.0000
+ 0.2100 inf 0.0000
+ 0.2400 inf 0.0000
+ 0.2700 inf 0.0000
+ 0.3000 inf 0.0000
+ 0.3300 inf 0.0000
+ 0.3600 inf 0.0000
+ 0.3900 inf 0.0000
+ 0.4200 inf 0.0000
+ 0.4500 inf 0.0000
+ 0.4800 inf 0.0000
+ 0.5100 inf 0.0000
+ 0.5400 inf 0.0000
+ 0.5700 inf 0.0000
+ 0.6000 inf 0.0000
+ 0.6300 inf 0.0000
+ 0.6600 inf 0.0000
+ 0.6900 inf 0.0000
+ 0.7200 inf 0.0000
+ 0.7500 inf 0.0000
+ 0.7800 inf 0.0000
+ 0.8100 inf 0.0000
+ 0.8400 inf 0.0000
+ 0.8700 inf 0.0000
+ 0.9000 inf 0.0000
+ 0.9300 inf 0.0000
+ 0.9600 inf 0.0000
+ 0.9900 inf 0.0000
+ 1.0200 inf 0.0000
+ 1.0500 inf 0.0000
+ 1.0800 inf 0.0000
+ 1.1100 inf 0.0000
+ 1.1400 12.7120 -89.7962
+ 1.1700 10.1304 -82.3132
+ 1.2000 7.7732 -74.8302
+ 1.2300 5.6406 -67.3471
+ 1.2600 3.7324 -59.8641
+ 1.2900 2.0487 -52.3811
+ 1.3200 0.5895 -44.8981
+ 1.3500 -0.6452 -37.4151
+ 1.3800 -1.6554 -29.9321
+ 1.4100 -2.4411 -22.4490
+ 1.4400 -3.0023 -14.9660
+ 1.4700 -3.3390 -7.4830
1.5000 -3.4513 0.0000
- 1.5300 -3.3391 7.4830
- 1.5600 -3.0023 14.9663
- 1.5900 -2.4411 22.4487
- 1.6200 -1.6592 29.7442
- 1.6500 -0.6619 36.5796
+ 1.5300 -3.3390 7.4830
+ 1.5600 -3.0023 14.9660
+ 1.5900 -2.4411 22.4490
+ 1.6200 -1.6591 29.7449
+ 1.6500 -0.6620 36.5804
1.6800 0.5153 41.2424
- 1.7100 1.7323 37.5174
- 1.7400 2.5502 12.7801
- 1.7700 2.3649 -23.8285
- 1.8000 1.3407 -40.4271
- 1.8300 0.1078 -40.1618
- 1.8600 -1.0170 -34.4135
+ 1.7100 1.7321 37.5147
+ 1.7400 2.5499 12.7785
+ 1.7700 2.3649 -23.8284
+ 1.8000 1.3406 -40.4258
+ 1.8300 0.1078 -40.1606
+ 1.8600 -1.0170 -34.4131
1.8900 -1.9422 -27.4377
1.9200 -2.6531 -19.9547
1.9500 -3.1395 -12.4717
@@ -83,25 +83,25 @@
2.2800 6.3265 69.8415
2.3100 8.5340 77.3245
2.3400 10.9660 84.8075
- 2.3700 inf nan
- 2.4000 inf nan
- 2.4300 inf nan
- 2.4600 inf nan
- 2.4900 inf nan
- 2.5200 inf nan
- 2.5500 inf nan
- 2.5800 inf nan
- 2.6100 inf nan
- 2.6400 inf nan
- 2.6700 inf nan
- 2.7000 inf nan
- 2.7300 inf nan
- 2.7600 inf nan
- 2.7900 inf nan
- 2.8200 inf nan
- 2.8500 inf nan
- 2.8800 inf nan
- 2.9100 inf nan
- 2.9400 inf nan
- 2.9700 inf nan
- 3.0000 inf nan
+ 2.3700 inf 0.0000
+ 2.4000 inf 0.0000
+ 2.4300 inf 0.0000
+ 2.4600 inf 0.0000
+ 2.4900 inf 0.0000
+ 2.5200 inf 0.0000
+ 2.5500 inf 0.0000
+ 2.5800 inf 0.0000
+ 2.6100 inf 0.0000
+ 2.6400 inf 0.0000
+ 2.6700 inf 0.0000
+ 2.7000 inf 0.0000
+ 2.7300 inf 0.0000
+ 2.7600 inf 0.0000
+ 2.7900 inf 0.0000
+ 2.8200 inf 0.0000
+ 2.8500 inf 0.0000
+ 2.8800 inf 0.0000
+ 2.9100 inf 0.0000
+ 2.9400 inf 0.0000
+ 2.9700 inf 0.0000
+ 3.0000 inf 0.0000
diff --git a/regtest/analysis/rt-histo/fesA2.reference b/regtest/analysis/rt-histo/fesA2.reference
index a844cd83b428ed5dd82d1565e7b39a85fb026006..8845baeee7e85e8975f3de091fe42c969bbc6df1 100644
--- a/regtest/analysis/rt-histo/fesA2.reference
+++ b/regtest/analysis/rt-histo/fesA2.reference
@@ -4,44 +4,44 @@
#! SET max_x 3.0
#! SET nbins_x 100
#! SET periodic_x false
- 0.0000 inf nan
- 0.0300 inf nan
- 0.0600 inf nan
- 0.0900 inf nan
- 0.1200 inf nan
- 0.1500 inf nan
- 0.1800 inf nan
- 0.2100 inf nan
- 0.2400 inf nan
- 0.2700 inf nan
- 0.3000 inf nan
- 0.3300 inf nan
- 0.3600 inf nan
- 0.3900 inf nan
- 0.4200 inf nan
- 0.4500 inf nan
- 0.4800 inf nan
- 0.5100 inf nan
- 0.5400 inf nan
- 0.5700 inf nan
- 0.6000 inf nan
- 0.6300 inf nan
- 0.6600 inf nan
- 0.6900 inf nan
- 0.7200 inf nan
- 0.7500 inf nan
- 0.7800 inf nan
- 0.8100 inf nan
- 0.8400 inf nan
- 0.8700 inf nan
- 0.9000 inf nan
- 0.9300 inf nan
- 0.9600 inf nan
- 0.9900 inf nan
- 1.0200 inf nan
- 1.0500 inf nan
- 1.0800 inf nan
- 1.1100 inf nan
+ 0.0000 inf 0.0000
+ 0.0300 inf 0.0000
+ 0.0600 inf 0.0000
+ 0.0900 inf 0.0000
+ 0.1200 inf 0.0000
+ 0.1500 inf 0.0000
+ 0.1800 inf 0.0000
+ 0.2100 inf 0.0000
+ 0.2400 inf 0.0000
+ 0.2700 inf 0.0000
+ 0.3000 inf 0.0000
+ 0.3300 inf 0.0000
+ 0.3600 inf 0.0000
+ 0.3900 inf 0.0000
+ 0.4200 inf 0.0000
+ 0.4500 inf 0.0000
+ 0.4800 inf 0.0000
+ 0.5100 inf 0.0000
+ 0.5400 inf 0.0000
+ 0.5700 inf 0.0000
+ 0.6000 inf 0.0000
+ 0.6300 inf 0.0000
+ 0.6600 inf 0.0000
+ 0.6900 inf 0.0000
+ 0.7200 inf 0.0000
+ 0.7500 inf 0.0000
+ 0.7800 inf 0.0000
+ 0.8100 inf 0.0000
+ 0.8400 inf 0.0000
+ 0.8700 inf 0.0000
+ 0.9000 inf 0.0000
+ 0.9300 inf 0.0000
+ 0.9600 inf 0.0000
+ 0.9900 inf 0.0000
+ 1.0200 inf 0.0000
+ 1.0500 inf 0.0000
+ 1.0800 inf 0.0000
+ 1.1100 inf 0.0000
1.1400 14.4410 -89.7962
1.1700 11.8593 -82.3132
1.2000 9.5022 -74.8302
@@ -83,25 +83,25 @@
2.2800 8.0555 69.8415
2.3100 10.2630 77.3245
2.3400 12.6949 84.8075
- 2.3700 inf nan
- 2.4000 inf nan
- 2.4300 inf nan
- 2.4600 inf nan
- 2.4900 inf nan
- 2.5200 inf nan
- 2.5500 inf nan
- 2.5800 inf nan
- 2.6100 inf nan
- 2.6400 inf nan
- 2.6700 inf nan
- 2.7000 inf nan
- 2.7300 inf nan
- 2.7600 inf nan
- 2.7900 inf nan
- 2.8200 inf nan
- 2.8500 inf nan
- 2.8800 inf nan
- 2.9100 inf nan
- 2.9400 inf nan
- 2.9700 inf nan
- 3.0000 inf nan
+ 2.3700 inf 0.0000
+ 2.4000 inf 0.0000
+ 2.4300 inf 0.0000
+ 2.4600 inf 0.0000
+ 2.4900 inf 0.0000
+ 2.5200 inf 0.0000
+ 2.5500 inf 0.0000
+ 2.5800 inf 0.0000
+ 2.6100 inf 0.0000
+ 2.6400 inf 0.0000
+ 2.6700 inf 0.0000
+ 2.7000 inf 0.0000
+ 2.7300 inf 0.0000
+ 2.7600 inf 0.0000
+ 2.7900 inf 0.0000
+ 2.8200 inf 0.0000
+ 2.8500 inf 0.0000
+ 2.8800 inf 0.0000
+ 2.9100 inf 0.0000
+ 2.9400 inf 0.0000
+ 2.9700 inf 0.0000
+ 3.0000 inf 0.0000
diff --git a/regtest/analysis/rt-histo/fesA2u.reference b/regtest/analysis/rt-histo/fesA2u.reference
index 2916194d6a5cdb8f6e8980e9941136f78af70cf3..6c5d8a756d49ead0aff4800af75009de96473743 100644
--- a/regtest/analysis/rt-histo/fesA2u.reference
+++ b/regtest/analysis/rt-histo/fesA2u.reference
@@ -4,44 +4,44 @@
#! SET max_x 3.0
#! SET nbins_x 100
#! SET periodic_x false
- 0.0000 inf nan
- 0.0300 inf nan
- 0.0600 inf nan
- 0.0900 inf nan
- 0.1200 inf nan
- 0.1500 inf nan
- 0.1800 inf nan
- 0.2100 inf nan
- 0.2400 inf nan
- 0.2700 inf nan
- 0.3000 inf nan
- 0.3300 inf nan
- 0.3600 inf nan
- 0.3900 inf nan
- 0.4200 inf nan
- 0.4500 inf nan
- 0.4800 inf nan
- 0.5100 inf nan
- 0.5400 inf nan
- 0.5700 inf nan
- 0.6000 inf nan
- 0.6300 inf nan
- 0.6600 inf nan
- 0.6900 inf nan
- 0.7200 inf nan
- 0.7500 inf nan
- 0.7800 inf nan
- 0.8100 inf nan
- 0.8400 inf nan
- 0.8700 inf nan
- 0.9000 inf nan
- 0.9300 inf nan
- 0.9600 inf nan
- 0.9900 inf nan
- 1.0200 inf nan
- 1.0500 inf nan
- 1.0800 inf nan
- 1.1100 inf nan
+ 0.0000 inf 0.0000
+ 0.0300 inf 0.0000
+ 0.0600 inf 0.0000
+ 0.0900 inf 0.0000
+ 0.1200 inf 0.0000
+ 0.1500 inf 0.0000
+ 0.1800 inf 0.0000
+ 0.2100 inf 0.0000
+ 0.2400 inf 0.0000
+ 0.2700 inf 0.0000
+ 0.3000 inf 0.0000
+ 0.3300 inf 0.0000
+ 0.3600 inf 0.0000
+ 0.3900 inf 0.0000
+ 0.4200 inf 0.0000
+ 0.4500 inf 0.0000
+ 0.4800 inf 0.0000
+ 0.5100 inf 0.0000
+ 0.5400 inf 0.0000
+ 0.5700 inf 0.0000
+ 0.6000 inf 0.0000
+ 0.6300 inf 0.0000
+ 0.6600 inf 0.0000
+ 0.6900 inf 0.0000
+ 0.7200 inf 0.0000
+ 0.7500 inf 0.0000
+ 0.7800 inf 0.0000
+ 0.8100 inf 0.0000
+ 0.8400 inf 0.0000
+ 0.8700 inf 0.0000
+ 0.9000 inf 0.0000
+ 0.9300 inf 0.0000
+ 0.9600 inf 0.0000
+ 0.9900 inf 0.0000
+ 1.0200 inf 0.0000
+ 1.0500 inf 0.0000
+ 1.0800 inf 0.0000
+ 1.1100 inf 0.0000
1.1400 12.7120 -89.7962
1.1700 10.1304 -82.3132
1.2000 7.7732 -74.8302
@@ -83,25 +83,25 @@
2.2800 6.3265 69.8415
2.3100 8.5340 77.3245
2.3400 10.9660 84.8075
- 2.3700 inf nan
- 2.4000 inf nan
- 2.4300 inf nan
- 2.4600 inf nan
- 2.4900 inf nan
- 2.5200 inf nan
- 2.5500 inf nan
- 2.5800 inf nan
- 2.6100 inf nan
- 2.6400 inf nan
- 2.6700 inf nan
- 2.7000 inf nan
- 2.7300 inf nan
- 2.7600 inf nan
- 2.7900 inf nan
- 2.8200 inf nan
- 2.8500 inf nan
- 2.8800 inf nan
- 2.9100 inf nan
- 2.9400 inf nan
- 2.9700 inf nan
- 3.0000 inf nan
+ 2.3700 inf 0.0000
+ 2.4000 inf 0.0000
+ 2.4300 inf 0.0000
+ 2.4600 inf 0.0000
+ 2.4900 inf 0.0000
+ 2.5200 inf 0.0000
+ 2.5500 inf 0.0000
+ 2.5800 inf 0.0000
+ 2.6100 inf 0.0000
+ 2.6400 inf 0.0000
+ 2.6700 inf 0.0000
+ 2.7000 inf 0.0000
+ 2.7300 inf 0.0000
+ 2.7600 inf 0.0000
+ 2.7900 inf 0.0000
+ 2.8200 inf 0.0000
+ 2.8500 inf 0.0000
+ 2.8800 inf 0.0000
+ 2.9100 inf 0.0000
+ 2.9400 inf 0.0000
+ 2.9700 inf 0.0000
+ 3.0000 inf 0.0000
diff --git a/regtest/analysis/rt-histo/fesA3.reference b/regtest/analysis/rt-histo/fesA3.reference
index 644466e0d1bd20d9ccf59082a6c8b8d84612c758..7300860a2d490164aad9a7f2aff0ac20eab3e278 100644
--- a/regtest/analysis/rt-histo/fesA3.reference
+++ b/regtest/analysis/rt-histo/fesA3.reference
@@ -4,27 +4,27 @@
#! SET max_x 3.0
#! SET nbins_x 100
#! SET periodic_x false
- 0.0000 inf nan
- 0.0300 inf nan
- 0.0600 inf nan
- 0.0900 inf nan
- 0.1200 inf nan
- 0.1500 inf nan
- 0.1800 inf nan
- 0.2100 inf nan
- 0.2400 inf nan
- 0.2700 inf nan
- 0.3000 inf nan
- 0.3300 inf nan
- 0.3600 inf nan
- 0.3900 inf nan
- 0.4200 inf nan
- 0.4500 inf nan
- 0.4800 inf nan
- 0.5100 inf nan
- 0.5400 inf nan
- 0.5700 inf nan
- 0.6000 inf nan
+ 0.0000 inf 0.0000
+ 0.0300 inf 0.0000
+ 0.0600 inf 0.0000
+ 0.0900 inf 0.0000
+ 0.1200 inf 0.0000
+ 0.1500 inf 0.0000
+ 0.1800 inf 0.0000
+ 0.2100 inf 0.0000
+ 0.2400 inf 0.0000
+ 0.2700 inf 0.0000
+ 0.3000 inf 0.0000
+ 0.3300 inf 0.0000
+ 0.3600 inf 0.0000
+ 0.3900 inf 0.0000
+ 0.4200 inf 0.0000
+ 0.4500 inf 0.0000
+ 0.4800 inf 0.0000
+ 0.5100 inf 0.0000
+ 0.5400 inf 0.0000
+ 0.5700 inf 0.0000
+ 0.6000 inf 0.0000
0.6300 16.3628 -92.2905
0.6600 13.7063 -84.8075
0.6900 11.2743 -77.3245
@@ -83,25 +83,25 @@
2.2800 9.0668 69.8415
2.3100 11.2743 77.3245
2.3400 13.7063 84.8075
- 2.3700 inf nan
- 2.4000 inf nan
- 2.4300 inf nan
- 2.4600 inf nan
- 2.4900 inf nan
- 2.5200 inf nan
- 2.5500 inf nan
- 2.5800 inf nan
- 2.6100 inf nan
- 2.6400 inf nan
- 2.6700 inf nan
- 2.7000 inf nan
- 2.7300 inf nan
- 2.7600 inf nan
- 2.7900 inf nan
- 2.8200 inf nan
- 2.8500 inf nan
- 2.8800 inf nan
- 2.9100 inf nan
- 2.9400 inf nan
- 2.9700 inf nan
- 3.0000 inf nan
+ 2.3700 inf 0.0000
+ 2.4000 inf 0.0000
+ 2.4300 inf 0.0000
+ 2.4600 inf 0.0000
+ 2.4900 inf 0.0000
+ 2.5200 inf 0.0000
+ 2.5500 inf 0.0000
+ 2.5800 inf 0.0000
+ 2.6100 inf 0.0000
+ 2.6400 inf 0.0000
+ 2.6700 inf 0.0000
+ 2.7000 inf 0.0000
+ 2.7300 inf 0.0000
+ 2.7600 inf 0.0000
+ 2.7900 inf 0.0000
+ 2.8200 inf 0.0000
+ 2.8500 inf 0.0000
+ 2.8800 inf 0.0000
+ 2.9100 inf 0.0000
+ 2.9400 inf 0.0000
+ 2.9700 inf 0.0000
+ 3.0000 inf 0.0000
diff --git a/regtest/analysis/rt-histo/plumed.dat b/regtest/analysis/rt-histo/plumed.dat
index d1b86eef2d2d6f90b74d7f33394682aa6e39a224..c549aba76e5ec3528405e485193f1bc475cc6a9a 100755
--- a/regtest/analysis/rt-histo/plumed.dat
+++ b/regtest/analysis/rt-histo/plumed.dat
@@ -70,17 +70,69 @@ HISTOGRAM ...
PRINT_GRID GRID=hA1u FILE=histoA1u STRIDE=1 FMT=%8.4f
PRINT_GRID GRID=hA2u FILE=histoA2u STRIDE=2 FMT=%8.4f
-
-CONVERT_TO_FES GRID=hA1 TEMP=300 LABEL=fA1
-CONVERT_TO_FES GRID=hA2 TEMP=300 LABEL=fA2
-CONVERT_TO_FES GRID=hA3 TEMP=300 LABEL=fA3
+
+HISTOGRAM ...
+ ARG=x
+ TEMP=300
+ GRID_MIN=0.0
+ GRID_MAX=3.0
+ GRID_BIN=100
+ BANDWIDTH=0.1
+ LABEL=fhA1
+... HISTOGRAM
+
+HISTOGRAM ...
+ ARG=x
+ TEMP=300
+ GRID_MIN=0.0
+ GRID_MAX=3.0
+ GRID_BIN=100
+ BANDWIDTH=0.1
+ LABEL=fhA2
+... HISTOGRAM
+
+HISTOGRAM ...
+ ARG=x
+ TEMP=300
+ GRID_MIN=0.0
+ GRID_MAX=3.0
+ GRID_BIN=100
+ BANDWIDTH=0.1
+ LABEL=fhA3
+... HISTOGRAM
+
+CONVERT_TO_FES GRID=fhA1 TEMP=300 LABEL=fA1
+CONVERT_TO_FES GRID=fhA2 TEMP=300 LABEL=fA2
+CONVERT_TO_FES GRID=fhA3 TEMP=300 LABEL=fA3
PRINT_GRID GRID=fA1 FILE=fesA1 STRIDE=1 FMT=%8.4f
PRINT_GRID GRID=fA2 FILE=fesA2 STRIDE=2 FMT=%8.4f
PRINT_GRID GRID=fA3 FILE=fesA3 USE_ALL_DATA FMT=%8.4f
-CONVERT_TO_FES GRID=hA1u TEMP=300 LABEL=fA1u
-CONVERT_TO_FES GRID=hA2u TEMP=300 LABEL=fA2u
+HISTOGRAM ...
+ ARG=x
+ TEMP=300
+ GRID_MIN=0.0
+ GRID_MAX=3.0
+ GRID_BIN=100
+ BANDWIDTH=0.1
+ UNORMALIZED
+ LABEL=fhA1u
+... HISTOGRAM
+
+HISTOGRAM ...
+ ARG=x
+ TEMP=300
+ GRID_MIN=0.0
+ GRID_MAX=3.0
+ GRID_BIN=100
+ BANDWIDTH=0.1
+ UNORMALIZED
+ LABEL=fhA2u
+... HISTOGRAM
+
+CONVERT_TO_FES GRID=fhA1u TEMP=300 LABEL=fA1u
+CONVERT_TO_FES GRID=fhA2u TEMP=300 LABEL=fA2u
PRINT_GRID GRID=fA1u FILE=fesA1u STRIDE=1 FMT=%8.4f
PRINT_GRID GRID=fA2u FILE=fesA2u STRIDE=2 FMT=%8.4f
diff --git a/regtest/analysis/rt0/histoB.reference b/regtest/analysis/rt0/histoB.reference
index 292e70eff32ddd97ae7e58bacfc7148fd21583d3..5760efcba67b2f6279dc36156ee8aeed65b73b6b 100644
--- a/regtest/analysis/rt0/histoB.reference
+++ b/regtest/analysis/rt0/histoB.reference
@@ -69,10 +69,10 @@
1.8600 0.8262 11.4287
1.8900 1.1981 13.1788
1.9200 1.5931 12.7452
- 1.9500 1.9362 9.6809
- 1.9800 2.1505 4.3011
+ 1.9500 1.9362 9.6808
+ 1.9800 2.1505 4.3010
2.0100 2.1830 -2.1830
- 2.0400 2.0253 -8.1012
+ 2.0400 2.0253 -8.1011
2.0700 1.7172 -12.0206
2.1000 1.3307 -13.3071
2.1300 0.9424 -12.2517
diff --git a/regtest/crystallization/rt-wcsurface/dens.cube.reference b/regtest/crystallization/rt-wcsurface/dens.cube.reference
index 6949260d4b0255e7ecdfae48a93bc6e087504902..8d76ca180dd82e798da1622dbc30ac21283c658f 100644
--- a/regtest/crystallization/rt-wcsurface/dens.cube.reference
+++ b/regtest/crystallization/rt-wcsurface/dens.cube.reference
@@ -1,987 +1,987 @@
PLUMED CUBE FILE
OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
-1 -13.756066 -13.756066 -26.573696
-14 1.965152 0.000000 0.000000
-14 0.000000 1.965152 0.000000
-28 0.000000 0.000000 1.898121
-1 0.000000 0.000000 0.000000
-0.829700 0.803787 0.766391 0.732956 0.721223 0.706944
-0.603315 0.384357 0.154712 0.012185 -0.054134 -0.049555
--0.011938 -0.003065 -0.009489 -0.006212 -0.001608 -0.000891
--0.009069 -0.000068 0.069468 0.228062 0.425331 0.588952
-0.700552 0.747770 0.778392 0.816400
-0.834123 0.792663 0.741688 0.710569 0.713576 0.699878
-0.558166 0.293241 0.083652 -0.013240 -0.061470 -0.044681
-0.010063 0.027308 0.011554 0.002431 0.013317 0.019324
-0.012215 0.022801 0.064843 0.172366 0.321249 0.472082
-0.624719 0.729213 0.791885 0.832590
-0.826259 0.788752 0.755253 0.747347 0.748300 0.696533
-0.512976 0.250046 0.093038 0.038197 -0.001266 -0.005251
-0.025264 0.042923 0.029047 0.008992 -0.008844 -0.024656
--0.009098 0.015537 0.019369 0.076680 0.198330 0.357206
-0.539422 0.681614 0.774384 0.825282
-0.803445 0.770701 0.763796 0.779429 0.768165 0.689585
-0.505377 0.270236 0.147192 0.127012 0.099389 0.056647
-0.034860 0.037764 0.023154 -0.005720 -0.041080 -0.055242
--0.006952 0.026276 0.006590 0.055155 0.214988 0.418483
-0.587962 0.698743 0.772033 0.811079
-0.774641 0.743360 0.746048 0.769223 0.753390 0.674432
-0.504322 0.276015 0.139938 0.125761 0.122710 0.080956
-0.040345 0.032137 0.024673 0.005088 -0.022004 -0.018579
-0.038257 0.061466 0.042370 0.118155 0.320964 0.530810
-0.663742 0.738301 0.779398 0.793259
-0.766841 0.743698 0.748612 0.758656 0.717812 0.615405
-0.451992 0.249020 0.097994 0.054445 0.051567 0.032995
-0.020625 0.024251 0.036761 0.041542 0.015732 0.000253
-0.022465 0.027787 0.027593 0.133578 0.344214 0.536295
-0.660010 0.739935 0.778220 0.784601
-0.772441 0.770024 0.783711 0.775947 0.684480 0.516923
-0.353421 0.197665 0.052622 -0.015269 -0.027667 -0.021490
-0.003367 0.023501 0.046430 0.067343 0.037672 -0.008497
--0.022283 -0.022767 -0.004490 0.114893 0.323042 0.515203
-0.641860 0.715392 0.753994 0.772108
-0.794098 0.813488 0.831229 0.811118 0.683285 0.448135
-0.250881 0.130397 0.020492 -0.054847 -0.067642 -0.025394
-0.025544 0.040526 0.048582 0.068976 0.056415 0.015334
--0.015382 -0.021757 0.000432 0.107880 0.297048 0.494288
-0.630977 0.693092 0.727466 0.765117
-0.830287 0.858989 0.870374 0.845417 0.716164 0.457062
-0.216732 0.099958 0.026209 -0.051633 -0.069929 -0.005303
-0.051604 0.041228 0.018198 0.040159 0.061055 0.037795
--0.005600 -0.020601 -0.002107 0.070523 0.216042 0.415373
-0.591891 0.684628 0.728949 0.780019
-0.857563 0.882149 0.885629 0.864600 0.764225 0.541086
-0.289381 0.144826 0.069007 -0.015771 -0.048934 0.004161
-0.046520 0.023091 -0.010917 0.008109 0.037706 0.020813
--0.020883 -0.035235 -0.026480 0.005277 0.105628 0.317114
-0.558526 0.705344 0.764451 0.809740
-0.858140 0.882546 0.884170 0.871286 0.806795 0.640514
-0.416998 0.252773 0.144374 0.030538 -0.024505 0.004752
-0.026456 0.013839 0.004074 0.007608 0.007440 -0.003170
--0.016210 -0.023860 -0.032428 -0.020924 0.067397 0.287064
-0.558091 0.730087 0.789163 0.817656
-0.823794 0.864915 0.869909 0.860298 0.819354 0.697287
-0.521239 0.361571 0.213395 0.072411 0.005338 0.009622
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diff --git a/regtest/crystallization/rt-wcsurface/plumed.dat b/regtest/crystallization/rt-wcsurface/plumed.dat
index 452ac0e42bc3043712d1609e2ebb8a05924031fc..fec352007f15935b8f25f1c0f2aa5b5b4858e3e6 100644
--- a/regtest/crystallization/rt-wcsurface/plumed.dat
+++ b/regtest/crystallization/rt-wcsurface/plumed.dat
@@ -4,6 +4,6 @@ fcc: FCCUBIC SPECIES=1-5184 SWITCH={CUBIC D_0=1.2 D_MAX=1.5} ALPHA=27
DUMPMULTICOLVAR DATA=fcc ORIGIN=1 FILE=atoms.xyz PRECISION=4
dens: MULTICOLVARDENS DATA=fcc ORIGIN=1 DIR=xyz NBINS=14,14,28 BANDWIDTH=1.0,1.0,1.0
-
-PRINT_CUBE GRID=dens STRIDE=1 FILE=dens.cube
-FIND_CONTOUR GRID=dens STRIDE=1 CONTOUR=0.42 FILE=surface.xyz PRECISION=4
+
+PRINT_CUBE GRID=dens USE_ALL_DATA FILE=dens.cube FMT=%8.4f
+FIND_CONTOUR GRID=dens USE_ALL_DATA CONTOUR=0.42 FILE=surface.xyz PRECISION=4
diff --git a/regtest/crystallization/rt-wcsurface/surface.xyz.reference b/regtest/crystallization/rt-wcsurface/surface.xyz.reference
index aca4c9316a76c132c99e36e287ecec3b92f225cb..663e0f3bc34ef67832aa23ea6b28090fa290b85f 100644
--- a/regtest/crystallization/rt-wcsurface/surface.xyz.reference
+++ b/regtest/crystallization/rt-wcsurface/surface.xyz.reference
@@ -1,556 +1,556 @@
554
Points found on isocontour
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diff --git a/regtest/multicolvar/rt-dens-average/Makefile b/regtest/multicolvar/rt-dens-average/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-dens-average/analysis.0.dens1b.reference b/regtest/multicolvar/rt-dens-average/analysis.0.dens1b.reference
new file mode 100644
index 0000000000000000000000000000000000000000..07462cba675d3673f66e4a669ef9c2a86869c48f
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/analysis.0.dens1b.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x density ddensity_x
+#! SET normalisation 0.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0000 0.0000 0.0000 0.0000
+ -2.4000 0.0000 0.0000 0.0000 0.0000
+ -2.3000 0.0000 0.0000 0.0000 0.0000
+ -2.2000 0.0000 0.0000 0.0000 0.0000
+ -2.1000 0.0000 0.0000 0.0000 0.0000
+ -2.0000 0.0000 0.0000 0.0000 0.0000
+ -1.9000 0.0000 0.0000 0.0000 0.0000
+ -1.8000 0.0000 0.0000 0.0000 0.0000
+ -1.7000 0.0000 0.0000 0.0000 0.0000
+ -1.6000 0.0000 0.0000 0.0000 0.0000
+ -1.5000 0.0000 0.0000 0.0000 0.0000
+ -1.4000 0.0000 0.0000 0.0000 0.0000
+ -1.3000 0.0000 0.0000 0.0000 0.0000
+ -1.2000 0.0000 0.0000 0.0000 0.0000
+ -1.1000 0.0000 0.0000 0.0000 0.0000
+ -1.0000 0.0000 0.0000 0.0000 0.0000
+ -0.9000 0.0000 0.0000 0.0000 0.0000
+ -0.8000 0.0000 0.0000 0.0000 0.0000
+ -0.7000 0.0000 0.0000 0.0000 0.0000
+ -0.6000 0.0000 0.0000 0.0000 0.0000
+ -0.5000 0.0000 0.0000 0.0000 0.0000
+ -0.4000 0.0000 0.0000 0.0000 0.0000
+ -0.3000 0.0000 0.0000 0.0000 0.0000
+ -0.2000 0.0000 0.0000 0.0000 0.0000
+ -0.1000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000 0.0000 0.0000
+ 0.2000 0.0013 0.0268 0.0007 0.0134
+ 0.3000 0.0087 0.1527 0.0044 0.0764
+ 0.4000 0.0443 0.6648 0.0222 0.3324
+ 0.5000 0.1753 2.1910 0.0876 1.0955
+ 0.6000 0.5399 5.3991 0.2700 2.6995
+ 0.7000 1.2952 9.7138 0.6476 4.8569
+ 0.8000 2.4197 12.0985 1.2099 6.0493
+ 0.9000 3.5207 8.8016 1.7603 4.4008
+ 1.0000 3.9894 0.0000 1.9947 0.0000
+ 1.1000 3.5207 -8.8016 1.7603 -4.4008
+ 1.2000 2.4197 -12.0985 1.2099 -6.0493
+ 1.3000 1.2952 -9.7138 0.6476 -4.8569
+ 1.4000 0.5399 -5.3991 0.2700 -2.6995
+ 1.5000 0.1753 -2.1910 0.0876 -1.0955
+ 1.6000 0.0443 -0.6648 0.0222 -0.3324
+ 1.7000 0.0087 -0.1527 0.0044 -0.0764
+ 1.8000 0.0013 -0.0268 0.0007 -0.0134
+ 1.9000 0.0000 0.0000 0.0000 0.0000
+ 2.0000 0.0000 0.0000 0.0000 0.0000
+ 2.1000 0.0000 0.0000 0.0000 0.0000
+ 2.2000 0.0000 0.0000 0.0000 0.0000
+ 2.3000 0.0000 0.0000 0.0000 0.0000
+ 2.4000 0.0000 0.0000 0.0000 0.0000
diff --git a/regtest/multicolvar/rt-dens-average/config b/regtest/multicolvar/rt-dens-average/config
new file mode 100644
index 0000000000000000000000000000000000000000..f93ec1a97465724691bf162d4735f5ea3648bbb4
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz trajectory.xyz"
diff --git a/regtest/multicolvar/rt-dens-average/dens1.reference b/regtest/multicolvar/rt-dens-average/dens1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..26fa093cb9ce5bc44b042102df75f24539263e8a
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/dens1.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x density ddensity_x
+#! SET normalisation 0.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0876 -1.0955 0.0876 -1.0955
+ -2.4000 0.0222 -0.3324 0.0222 -0.3324
+ -2.3000 0.0044 -0.0764 0.0044 -0.0764
+ -2.2000 0.0007 -0.0134 0.0007 -0.0134
+ -2.1000 0.0000 0.0000 0.0000 0.0000
+ -2.0000 0.0000 0.0000 0.0000 0.0000
+ -1.9000 0.0000 0.0000 0.0000 0.0000
+ -1.8000 0.0000 0.0000 0.0000 0.0000
+ -1.7000 0.0000 0.0000 0.0000 0.0000
+ -1.6000 0.0000 0.0000 0.0000 0.0000
+ -1.5000 0.0000 0.0000 0.0000 0.0000
+ -1.4000 0.0000 0.0000 0.0000 0.0000
+ -1.3000 0.0000 0.0000 0.0000 0.0000
+ -1.2000 0.0000 0.0000 0.0000 0.0000
+ -1.1000 0.0000 0.0000 0.0000 0.0000
+ -1.0000 0.0000 0.0000 0.0000 0.0000
+ -0.9000 0.0000 0.0000 0.0000 0.0000
+ -0.8000 0.0000 0.0000 0.0000 0.0000
+ -0.7000 0.0000 0.0000 0.0000 0.0000
+ -0.6000 0.0000 0.0000 0.0000 0.0000
+ -0.5000 0.0000 0.0000 0.0000 0.0000
+ -0.4000 0.0000 0.0000 0.0000 0.0000
+ -0.3000 0.0000 0.0000 0.0000 0.0000
+ -0.2000 0.0000 0.0000 0.0000 0.0000
+ -0.1000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000 0.0000 0.0000
+ 0.2000 0.0013 0.0268 0.0007 0.0134
+ 0.3000 0.0087 0.1527 0.0044 0.0764
+ 0.4000 0.0443 0.6648 0.0222 0.3324
+ 0.5000 0.1753 2.1910 0.0876 1.0955
+ 0.6000 0.5399 5.3991 0.2700 2.6995
+ 0.7000 1.2952 9.7138 0.6476 4.8569
+ 0.8000 2.4197 12.0985 1.2099 6.0493
+ 0.9000 3.5207 8.8016 1.7603 4.4008
+ 1.0000 3.9894 0.0000 1.9947 0.0000
+ 1.1000 3.5207 -8.8016 1.7603 -4.4008
+ 1.2000 2.4204 -12.0851 1.2106 -6.0359
+ 1.3000 1.2996 -9.6374 0.6520 -4.7805
+ 1.4000 0.5621 -5.0667 0.2922 -2.3671
+ 1.5000 0.2629 -1.0955 0.1752 0.0000
+ 1.6000 0.3143 2.0347 0.2922 2.3671
+ 1.7000 0.6563 4.7042 0.6520 4.7805
+ 1.8000 1.2112 6.0225 1.2106 6.0359
+ 1.9000 1.7603 4.4008 1.7603 4.4008
+ 2.0000 1.9947 0.0000 1.9947 0.0000
+ 2.1000 1.7603 -4.4008 1.7603 -4.4008
+ 2.2000 1.2099 -6.0493 1.2099 -6.0493
+ 2.3000 0.6476 -4.8569 0.6476 -4.8569
+ 2.4000 0.2700 -2.6995 0.2700 -2.6995
diff --git a/regtest/multicolvar/rt-dens-average/dens1b.reference b/regtest/multicolvar/rt-dens-average/dens1b.reference
new file mode 100644
index 0000000000000000000000000000000000000000..55e72a4b2cff177586a89059b86860812e76922e
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/dens1b.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x density ddensity_x
+#! SET normalisation 0.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0876 -1.0955 0.0876 -1.0955
+ -2.4000 0.0222 -0.3324 0.0222 -0.3324
+ -2.3000 0.0044 -0.0764 0.0044 -0.0764
+ -2.2000 0.0007 -0.0134 0.0007 -0.0134
+ -2.1000 0.0000 0.0000 0.0000 0.0000
+ -2.0000 0.0000 0.0000 0.0000 0.0000
+ -1.9000 0.0000 0.0000 0.0000 0.0000
+ -1.8000 0.0000 0.0000 0.0000 0.0000
+ -1.7000 0.0000 0.0000 0.0000 0.0000
+ -1.6000 0.0000 0.0000 0.0000 0.0000
+ -1.5000 0.0000 0.0000 0.0000 0.0000
+ -1.4000 0.0000 0.0000 0.0000 0.0000
+ -1.3000 0.0000 0.0000 0.0000 0.0000
+ -1.2000 0.0000 0.0000 0.0000 0.0000
+ -1.1000 0.0000 0.0000 0.0000 0.0000
+ -1.0000 0.0000 0.0000 0.0000 0.0000
+ -0.9000 0.0000 0.0000 0.0000 0.0000
+ -0.8000 0.0000 0.0000 0.0000 0.0000
+ -0.7000 0.0000 0.0000 0.0000 0.0000
+ -0.6000 0.0000 0.0000 0.0000 0.0000
+ -0.5000 0.0000 0.0000 0.0000 0.0000
+ -0.4000 0.0000 0.0000 0.0000 0.0000
+ -0.3000 0.0000 0.0000 0.0000 0.0000
+ -0.2000 0.0000 0.0000 0.0000 0.0000
+ -0.1000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000 0.0000 0.0000
+ 0.2000 0.0000 0.0000 0.0000 0.0000
+ 0.3000 0.0000 0.0000 0.0000 0.0000
+ 0.4000 0.0000 0.0000 0.0000 0.0000
+ 0.5000 0.0000 0.0000 0.0000 0.0000
+ 0.6000 0.0000 0.0000 0.0000 0.0000
+ 0.7000 0.0000 0.0000 0.0000 0.0000
+ 0.8000 0.0000 0.0000 0.0000 0.0000
+ 0.9000 0.0000 0.0000 0.0000 0.0000
+ 1.0000 0.0000 0.0000 0.0000 0.0000
+ 1.1000 0.0000 0.0000 0.0000 0.0000
+ 1.2000 0.0007 0.0134 0.0007 0.0134
+ 1.3000 0.0044 0.0764 0.0044 0.0764
+ 1.4000 0.0222 0.3324 0.0222 0.3324
+ 1.5000 0.0876 1.0955 0.0876 1.0955
+ 1.6000 0.2700 2.6995 0.2700 2.6995
+ 1.7000 0.6476 4.8569 0.6476 4.8569
+ 1.8000 1.2099 6.0493 1.2099 6.0493
+ 1.9000 1.7603 4.4008 1.7603 4.4008
+ 2.0000 1.9947 0.0000 1.9947 0.0000
+ 2.1000 1.7603 -4.4008 1.7603 -4.4008
+ 2.2000 1.2099 -6.0493 1.2099 -6.0493
+ 2.3000 0.6476 -4.8569 0.6476 -4.8569
+ 2.4000 0.2700 -2.6995 0.2700 -2.6995
diff --git a/regtest/multicolvar/rt-dens-average/dens1ba.reference b/regtest/multicolvar/rt-dens-average/dens1ba.reference
new file mode 100644
index 0000000000000000000000000000000000000000..77214d75c8ea87055c505c0ad45fa56c8673e6ee
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/dens1ba.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x
+#! SET normalisation 0.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 1.0000 0.0000
+ -2.4000 1.0000 0.0000
+ -2.3000 1.0000 0.0000
+ -2.2000 1.0000 0.0000
+ -2.1000 0.0000 0.0000
+ -2.0000 0.0000 0.0000
+ -1.9000 0.0000 0.0000
+ -1.8000 0.0000 0.0000
+ -1.7000 0.0000 0.0000
+ -1.6000 0.0000 0.0000
+ -1.5000 0.0000 0.0000
+ -1.4000 0.0000 0.0000
+ -1.3000 0.0000 0.0000
+ -1.2000 0.0000 0.0000
+ -1.1000 0.0000 0.0000
+ -1.0000 0.0000 0.0000
+ -0.9000 0.0000 0.0000
+ -0.8000 0.0000 0.0000
+ -0.7000 0.0000 0.0000
+ -0.6000 0.0000 0.0000
+ -0.5000 0.0000 0.0000
+ -0.4000 0.0000 0.0000
+ -0.3000 0.0000 0.0000
+ -0.2000 0.0000 0.0000
+ -0.1000 0.0000 0.0000
+ 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000
+ 0.2000 0.0000 0.0000
+ 0.3000 0.0000 0.0000
+ 0.4000 0.0000 0.0000
+ 0.5000 0.0000 0.0000
+ 0.6000 0.0000 0.0000
+ 0.7000 0.0000 0.0000
+ 0.8000 0.0000 0.0000
+ 0.9000 0.0000 0.0000
+ 1.0000 0.0000 0.0000
+ 1.1000 0.0000 0.0000
+ 1.2000 1.0000 0.0000
+ 1.3000 1.0000 0.0000
+ 1.4000 1.0000 0.0000
+ 1.5000 1.0000 -0.0000
+ 1.6000 1.0000 0.0000
+ 1.7000 1.0000 0.0000
+ 1.8000 1.0000 0.0000
+ 1.9000 1.0000 0.0000
+ 2.0000 1.0000 0.0000
+ 2.1000 1.0000 0.0000
+ 2.2000 1.0000 -0.0000
+ 2.3000 1.0000 0.0000
+ 2.4000 1.0000 -0.0000
diff --git a/regtest/multicolvar/rt-dens-average/dens2.reference b/regtest/multicolvar/rt-dens-average/dens2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..c911e40c96fb4abff1fbe101d9fa75b2c09b8bd7
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/dens2.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x density ddensity_x
+#! SET normalisation 0.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0876 -1.0955 0.0876 -1.0955
+ -2.4000 0.0222 -0.3324 0.0222 -0.3324
+ -2.3000 0.0044 -0.0764 0.0044 -0.0764
+ -2.2000 0.0007 -0.0134 0.0007 -0.0134
+ -2.1000 0.0000 0.0000 0.0000 0.0000
+ -2.0000 0.0000 0.0000 0.0000 0.0000
+ -1.9000 0.0000 0.0000 0.0000 0.0000
+ -1.8000 0.0000 0.0000 0.0000 0.0000
+ -1.7000 0.0000 0.0000 0.0000 0.0000
+ -1.6000 0.0000 0.0000 0.0000 0.0000
+ -1.5000 0.0000 0.0000 0.0000 0.0000
+ -1.4000 0.0000 0.0000 0.0000 0.0000
+ -1.3000 0.0000 0.0000 0.0000 0.0000
+ -1.2000 0.0000 0.0000 0.0000 0.0000
+ -1.1000 0.0000 0.0000 0.0000 0.0000
+ -1.0000 0.0000 0.0000 0.0000 0.0000
+ -0.9000 0.0000 0.0000 0.0000 0.0000
+ -0.8000 0.0000 0.0000 0.0000 0.0000
+ -0.7000 0.0000 0.0000 0.0000 0.0000
+ -0.6000 0.0000 0.0000 0.0000 0.0000
+ -0.5000 0.0000 0.0000 0.0000 0.0000
+ -0.4000 0.0000 0.0000 0.0000 0.0000
+ -0.3000 0.0000 0.0000 0.0000 0.0000
+ -0.2000 0.0000 0.0000 0.0000 0.0000
+ -0.1000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000 0.0000 0.0000
+ 0.2000 0.0013 0.0268 0.0007 0.0134
+ 0.3000 0.0087 0.1527 0.0044 0.0764
+ 0.4000 0.0443 0.6648 0.0222 0.3324
+ 0.5000 0.1753 2.1910 0.0876 1.0955
+ 0.6000 0.5399 5.3991 0.2700 2.6995
+ 0.7000 1.2952 9.7138 0.6476 4.8569
+ 0.8000 2.4197 12.0985 1.2099 6.0493
+ 0.9000 3.5207 8.8016 1.7603 4.4008
+ 1.0000 3.9894 0.0000 1.9947 0.0000
+ 1.1000 3.5207 -8.8016 1.7603 -4.4008
+ 1.2000 2.4204 -12.0852 1.2105 -6.0359
+ 1.3000 1.2995 -9.6375 0.6520 -4.7806
+ 1.4000 0.5621 -5.0667 0.2921 -2.3672
+ 1.5000 0.2629 -1.0955 0.1753 -0.0000
+ 1.6000 0.3143 2.0348 0.2921 2.3672
+ 1.7000 0.6563 4.7042 0.6520 4.7806
+ 1.8000 1.2112 6.0225 1.2105 6.0359
+ 1.9000 1.7603 4.4008 1.7603 4.4008
+ 2.0000 1.9947 0.0000 1.9947 0.0000
+ 2.1000 1.7603 -4.4008 1.7603 -4.4008
+ 2.2000 1.2099 -6.0493 1.2099 -6.0493
+ 2.3000 0.6476 -4.8569 0.6476 -4.8569
+ 2.4000 0.2700 -2.6995 0.2700 -2.6995
diff --git a/regtest/multicolvar/rt-dens-average/dens5.reference b/regtest/multicolvar/rt-dens-average/dens5.reference
new file mode 100644
index 0000000000000000000000000000000000000000..cbbb757d079c79ec25b383385726b0035486d365
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/dens5.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x density ddensity_x
+#! SET normalisation 0.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0876 -1.0955 0.0876 -1.0955
+ -2.4000 0.0222 -0.3324 0.0222 -0.3324
+ -2.3000 0.0044 -0.0764 0.0044 -0.0764
+ -2.2000 0.0007 -0.0134 0.0007 -0.0134
+ -2.1000 0.0000 0.0000 0.0000 0.0000
+ -2.0000 0.0000 0.0000 0.0000 0.0000
+ -1.9000 0.0000 0.0000 0.0000 0.0000
+ -1.8000 0.0000 0.0000 0.0000 0.0000
+ -1.7000 0.0000 0.0000 0.0000 0.0000
+ -1.6000 0.0000 0.0000 0.0000 0.0000
+ -1.5000 0.0000 0.0000 0.0000 0.0000
+ -1.4000 0.0000 0.0000 0.0000 0.0000
+ -1.3000 0.0000 0.0000 0.0000 0.0000
+ -1.2000 0.0000 0.0000 0.0000 0.0000
+ -1.1000 0.0000 0.0000 0.0000 0.0000
+ -1.0000 0.0000 0.0000 0.0000 0.0000
+ -0.9000 0.0000 0.0000 0.0000 0.0000
+ -0.8000 0.0020 0.0401 0.0007 0.0134
+ -0.7000 0.0131 0.2291 0.0044 0.0764
+ -0.6000 0.0665 0.9972 0.0222 0.3324
+ -0.5000 0.2629 3.2866 0.0876 1.0955
+ -0.4000 0.8099 8.0986 0.2700 2.6995
+ -0.3000 1.9428 14.5707 0.6476 4.8569
+ -0.2000 3.6296 18.1478 1.2099 6.0493
+ -0.1000 5.2810 13.2024 1.7603 4.4008
+ 0.0000 5.9841 0.0000 1.9947 0.0000
+ 0.1000 5.2810 -13.2024 1.7603 -4.4008
+ 0.2000 3.6309 -18.1210 1.2105 -6.0359
+ 0.3000 1.9515 -14.4180 0.6520 -4.7806
+ 0.4000 0.8542 -7.4339 0.2921 -2.3672
+ 0.5000 0.4382 -1.0955 0.1753 -0.0000
+ 0.6000 0.6064 4.4019 0.2921 2.3672
+ 0.7000 1.3083 9.4847 0.6520 4.7806
+ 0.8000 2.4217 12.0584 1.2105 6.0359
+ 0.9000 3.5207 8.8016 1.7603 4.4008
+ 1.0000 3.9894 0.0000 1.9947 0.0000
+ 1.1000 3.5207 -8.8016 1.7603 -4.4008
+ 1.2000 2.4204 -12.0852 1.2105 -6.0359
+ 1.3000 1.2995 -9.6375 0.6520 -4.7806
+ 1.4000 0.5621 -5.0667 0.2921 -2.3672
+ 1.5000 0.2629 -1.0955 0.1753 -0.0000
+ 1.6000 0.3143 2.0348 0.2921 2.3672
+ 1.7000 0.6563 4.7042 0.6520 4.7806
+ 1.8000 1.2112 6.0225 1.2105 6.0359
+ 1.9000 1.7603 4.4008 1.7603 4.4008
+ 2.0000 1.9947 0.0000 1.9947 0.0000
+ 2.1000 1.7603 -4.4008 1.7603 -4.4008
+ 2.2000 1.2099 -6.0493 1.2099 -6.0493
+ 2.3000 0.6476 -4.8569 0.6476 -4.8569
+ 2.4000 0.2700 -2.6995 0.2700 -2.6995
diff --git a/regtest/multicolvar/rt-dens-average/dens5a.reference b/regtest/multicolvar/rt-dens-average/dens5a.reference
new file mode 100644
index 0000000000000000000000000000000000000000..1bffe7fe88976648b9fbf7c48d291c0d0768ef9b
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/dens5a.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x
+#! SET normalisation 0.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 1.0000 0.0000
+ -2.4000 1.0000 0.0000
+ -2.3000 1.0000 0.0000
+ -2.2000 1.0000 0.0000
+ -2.1000 0.0000 0.0000
+ -2.0000 0.0000 0.0000
+ -1.9000 0.0000 0.0000
+ -1.8000 0.0000 0.0000
+ -1.7000 0.0000 0.0000
+ -1.6000 0.0000 0.0000
+ -1.5000 0.0000 0.0000
+ -1.4000 0.0000 0.0000
+ -1.3000 0.0000 0.0000
+ -1.2000 0.0000 0.0000
+ -1.1000 0.0000 0.0000
+ -1.0000 0.0000 0.0000
+ -0.9000 0.0000 0.0000
+ -0.8000 3.0000 -0.0000
+ -0.7000 3.0000 -0.0000
+ -0.6000 3.0000 -0.0000
+ -0.5000 3.0000 0.0000
+ -0.4000 3.0000 0.0000
+ -0.3000 3.0000 0.0000
+ -0.2000 3.0000 0.0000
+ -0.1000 3.0000 -0.0000
+ 0.0000 3.0000 0.0000
+ 0.1000 3.0000 0.0000
+ 0.2000 2.9994 -0.0138
+ 0.3000 2.9933 -0.1662
+ 0.4000 2.9241 -1.7526
+ 0.5000 2.5000 -6.2500
+ 0.6000 2.0759 -1.7526
+ 0.7000 2.0067 -0.1662
+ 0.8000 2.0006 -0.0138
+ 0.9000 2.0000 -0.0000
+ 1.0000 2.0000 0.0000
+ 1.1000 2.0000 0.0000
+ 1.2000 1.9994 -0.0138
+ 1.3000 1.9933 -0.1662
+ 1.4000 1.9241 -1.7526
+ 1.5000 1.5000 -6.2500
+ 1.6000 1.0759 -1.7526
+ 1.7000 1.0067 -0.1662
+ 1.8000 1.0006 -0.0138
+ 1.9000 1.0000 0.0000
+ 2.0000 1.0000 0.0000
+ 2.1000 1.0000 0.0000
+ 2.2000 1.0000 -0.0000
+ 2.3000 1.0000 0.0000
+ 2.4000 1.0000 -0.0000
diff --git a/regtest/multicolvar/rt-dens-average/interpol.reference b/regtest/multicolvar/rt-dens-average/interpol.reference
new file mode 100644
index 0000000000000000000000000000000000000000..ffd401aae02b0ece43e5d34cb8f7d2245db5e100
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/interpol.reference
@@ -0,0 +1,106 @@
+#! FIELDS x interpol dinterpol_x
+#! SET normalisation 0.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 100
+#! SET periodic_x true
+ -2.5000 1.0000 0.0000
+ -2.4500 1.0000 0.0000
+ -2.4000 1.0000 0.0000
+ -2.3500 1.0000 -0.0000
+ -2.3000 1.0000 0.0000
+ -2.2500 1.0000 0.0000
+ -2.2000 1.0000 -0.0000
+ -2.1500 0.5000 -15.0000
+ -2.1000 0.0000 0.0000
+ -2.0500 0.0000 0.0000
+ -2.0000 0.0000 0.0000
+ -1.9500 0.0000 0.0000
+ -1.9000 0.0000 0.0000
+ -1.8500 0.0000 0.0000
+ -1.8000 0.0000 0.0000
+ -1.7500 0.0000 0.0000
+ -1.7000 0.0000 0.0000
+ -1.6500 0.0000 0.0000
+ -1.6000 0.0000 0.0000
+ -1.5500 0.0000 0.0000
+ -1.5000 0.0000 0.0000
+ -1.4500 0.0000 0.0000
+ -1.4000 0.0000 0.0000
+ -1.3500 0.0000 0.0000
+ -1.3000 0.0000 0.0000
+ -1.2500 0.0000 0.0000
+ -1.2000 0.0000 0.0000
+ -1.1500 0.0000 0.0000
+ -1.1000 0.0000 0.0000
+ -1.0500 0.0000 0.0000
+ -1.0000 0.0000 0.0000
+ -0.9500 0.0000 0.0000
+ -0.9000 0.0000 0.0000
+ -0.8500 1.5000 45.0000
+ -0.8000 3.0000 -0.0000
+ -0.7500 3.0000 0.0000
+ -0.7000 3.0000 -0.0000
+ -0.6500 3.0000 0.0000
+ -0.6000 3.0000 -0.0000
+ -0.5500 3.0000 0.0000
+ -0.5000 3.0000 0.0000
+ -0.4500 3.0000 -0.0000
+ -0.4000 3.0000 0.0000
+ -0.3500 3.0000 0.0000
+ -0.3000 3.0000 0.0000
+ -0.2500 3.0000 -0.0000
+ -0.2000 3.0000 0.0000
+ -0.1500 3.0000 0.0000
+ -0.1000 3.0000 -0.0000
+ -0.0500 3.0000 -0.0000
+ 0.0000 3.0000 0.0000
+ 0.0500 3.0000 0.0000
+ 0.1000 3.0000 0.0000
+ 0.1500 2.9999 -0.0048
+ 0.2000 2.9994 -0.0138
+ 0.2500 2.9983 -0.0471
+ 0.3000 2.9933 -0.1662
+ 0.3500 2.9786 -0.5578
+ 0.4000 2.9241 -1.7526
+ 0.4500 2.7683 -4.3615
+ 0.5000 2.5000 -6.2500
+ 0.5500 2.2317 -4.3615
+ 0.6000 2.0759 -1.7526
+ 0.6500 2.0214 -0.5578
+ 0.7000 2.0067 -0.1662
+ 0.7500 2.0017 -0.0471
+ 0.8000 2.0006 -0.0138
+ 0.8500 2.0001 -0.0048
+ 0.9000 2.0000 -0.0000
+ 0.9500 2.0000 0.0000
+ 1.0000 2.0000 0.0000
+ 1.0500 2.0000 0.0000
+ 1.1000 2.0000 0.0000
+ 1.1500 1.9999 -0.0048
+ 1.2000 1.9994 -0.0138
+ 1.2500 1.9983 -0.0471
+ 1.3000 1.9933 -0.1662
+ 1.3500 1.9786 -0.5578
+ 1.4000 1.9241 -1.7526
+ 1.4500 1.7683 -4.3615
+ 1.5000 1.5000 -6.2500
+ 1.5500 1.2317 -4.3615
+ 1.6000 1.0759 -1.7526
+ 1.6500 1.0214 -0.5578
+ 1.7000 1.0067 -0.1662
+ 1.7500 1.0017 -0.0471
+ 1.8000 1.0006 -0.0138
+ 1.8500 1.0001 -0.0048
+ 1.9000 1.0000 0.0000
+ 1.9500 1.0000 0.0000
+ 2.0000 1.0000 0.0000
+ 2.0500 1.0000 0.0000
+ 2.1000 1.0000 0.0000
+ 2.1500 1.0000 0.0000
+ 2.2000 1.0000 -0.0000
+ 2.2500 1.0000 0.0000
+ 2.3000 1.0000 0.0000
+ 2.3500 1.0000 0.0000
+ 2.4000 1.0000 -0.0000
+ 2.4500 1.0000 0.0000
diff --git a/regtest/multicolvar/rt-dens-average/plumed.dat b/regtest/multicolvar/rt-dens-average/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..568229791a71872008991c3bba37309e60592c2a
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/plumed.dat
@@ -0,0 +1,28 @@
+UNITS NATURAL
+
+dens: COORDINATIONNUMBER SPECIESA=2 SPECIESB=3-5 SWITCH={RATIONAL D_0=1.1 R_0=0.001 D_MAX=2.0}
+
+# Print the average (whole trajectory) density with a stride of two
+dens1: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 BANDWIDTH=0.2
+PRINT_GRID GRID=dens1 STRIDE=1 FILE=dens1 FMT=%8.4f
+
+# Print the average density with a stride of two
+dens2: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 BANDWIDTH=0.2
+PRINT_GRID GRID=dens2 STRIDE=2 FILE=dens2 FMT=%8.4f
+
+# Print the average density (whole trajectory)
+dens5: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 BANDWIDTH=0.2
+PRINT_GRID GRID=dens5 USE_ALL_DATA FILE=dens5 FMT=%8.4f
+PRINT_GRID GRID=dens5 USE_ALL_DATA FILE=dens5a PRINT_AVERAGE FMT=%8.4f
+
+# Print block averages (over two frames) of the density
+dens1b: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 NOMEMORY BANDWIDTH=0.2
+PRINT_GRID GRID=dens1b STRIDE=1 FILE=dens1b FMT=%8.4f
+PRINT_GRID GRID=dens1b STRIDE=1 FILE=dens1ba PRINT_AVERAGE FMT=%8.4f
+
+# Interpolate onto a finer grid and test
+fine: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=100 BANDWIDTH=0.1
+interpol: INTERPOLATE_GRID GRID=dens5 GRID_BIN=100
+
+PRINT_GRID GRID=fine FILE=fine_grid USE_ALL_DATA PRINT_AVERAGE FMT=%8.4f
+PRINT_GRID GRID=interpol FILE=interpol USE_ALL_DATA FMT=%8.4f
diff --git a/regtest/multicolvar/rt-dens-average/trajectory.xyz b/regtest/multicolvar/rt-dens-average/trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d5701d7e974ae371d61decaabd733c7817da0b12
--- /dev/null
+++ b/regtest/multicolvar/rt-dens-average/trajectory.xyz
@@ -0,0 +1,21 @@
+5
+5 5 5
+X 0 0 0
+X 0 0 0
+X 1 0 0
+X 0 1 0
+X 0 0 1
+5
+5 5 5
+X 0 0 0
+X 1 0 0
+X 0 0 0
+X 1 1 0
+X 0 0 1
+5
+5 5 5
+X 0 0 0
+X 2 0 0
+X 1 0 0
+X 0 0 0
+X 0 0 1
diff --git a/regtest/multicolvar/rt-dens/Makefile b/regtest/multicolvar/rt-dens/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-dens/analysis.0.dens2b.reference b/regtest/multicolvar/rt-dens/analysis.0.dens2b.reference
new file mode 100644
index 0000000000000000000000000000000000000000..e07e5b21f2b9811d832f41fe64d4c034b119a1e7
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/analysis.0.dens2b.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x
+#! SET normalisation 2.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0000 0.0000
+ -2.4000 0.0000 0.0000
+ -2.3000 0.0000 0.0000
+ -2.2000 0.0000 0.0000
+ -2.1000 0.0000 0.0000
+ -2.0000 0.0000 0.0000
+ -1.9000 0.0000 0.0000
+ -1.8000 0.0000 0.0000
+ -1.7000 0.0000 0.0000
+ -1.6000 0.0000 0.0000
+ -1.5000 0.0000 0.0004
+ -1.4000 0.0007 0.0268
+ -1.3000 0.0222 0.6648
+ -1.2000 0.2700 5.3991
+ -1.1000 1.2099 12.0985
+ -1.0000 1.9947 0.0000
+ -0.9000 1.2099 -12.0985
+ -0.8000 0.2700 -5.3991
+ -0.7000 0.0222 -0.6648
+ -0.6000 0.0000 0.0000
+ -0.5000 0.0000 0.0000
+ -0.4000 0.0000 0.0000
+ -0.3000 0.0000 0.0000
+ -0.2000 0.0000 0.0000
+ -0.1000 0.0000 0.0000
+ 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000
+ 0.2000 0.0000 0.0000
+ 0.3000 0.0000 0.0000
+ 0.4000 0.0000 0.0000
+ 0.5000 0.0000 0.0000
+ 0.6000 0.0007 0.0268
+ 0.7000 0.0222 0.6648
+ 0.8000 0.2700 5.3991
+ 0.9000 1.2099 12.0985
+ 1.0000 1.9947 0.0000
+ 1.1000 1.2099 -12.0985
+ 1.2000 0.2700 -5.3991
+ 1.3000 0.0222 -0.6648
+ 1.4000 0.0007 -0.0268
+ 1.5000 0.0000 0.0000
+ 1.6000 0.0000 0.0000
+ 1.7000 0.0000 0.0000
+ 1.8000 0.0000 0.0000
+ 1.9000 0.0000 0.0000
+ 2.0000 0.0000 0.0000
+ 2.1000 0.0000 0.0000
+ 2.2000 0.0000 0.0000
+ 2.3000 0.0000 0.0000
+ 2.4000 0.0000 0.0000
diff --git a/regtest/multicolvar/rt-dens/config b/regtest/multicolvar/rt-dens/config
new file mode 100644
index 0000000000000000000000000000000000000000..f93ec1a97465724691bf162d4735f5ea3648bbb4
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz trajectory.xyz"
diff --git a/regtest/multicolvar/rt-dens/dens2.reference b/regtest/multicolvar/rt-dens/dens2.reference
new file mode 100644
index 0000000000000000000000000000000000000000..03ccd543d23be7b53ad948287fd5f4602a24d10f
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/dens2.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x
+#! SET normalisation 2.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0000 0.0002
+ -2.4000 0.0003 0.0134
+ -2.3000 0.0111 0.3324
+ -2.2000 0.1350 2.6995
+ -2.1000 0.6049 6.0493
+ -2.0000 0.9974 0.0000
+ -1.9000 0.6049 -6.0493
+ -1.8000 0.1350 -2.6995
+ -1.7000 0.0111 -0.3324
+ -1.6000 0.0000 0.0000
+ -1.5000 0.0000 0.0002
+ -1.4000 0.0003 0.0134
+ -1.3000 0.0111 0.3324
+ -1.2000 0.1350 2.6995
+ -1.1000 0.6049 6.0492
+ -1.0000 0.9973 0.0000
+ -0.9000 0.6049 -6.0492
+ -0.8000 0.1350 -2.6995
+ -0.7000 0.0111 -0.3324
+ -0.6000 0.0000 0.0000
+ -0.5000 0.0000 0.0000
+ -0.4000 0.0000 0.0000
+ -0.3000 0.0000 0.0000
+ -0.2000 0.0000 0.0000
+ -0.1000 0.0000 0.0000
+ 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000
+ 0.2000 0.0000 0.0000
+ 0.3000 0.0000 0.0000
+ 0.4000 0.0000 0.0000
+ 0.5000 0.0000 0.0000
+ 0.6000 0.0003 0.0134
+ 0.7000 0.0111 0.3324
+ 0.8000 0.1350 2.6995
+ 0.9000 0.6049 6.0492
+ 1.0000 0.9973 0.0000
+ 1.1000 0.6049 -6.0492
+ 1.2000 0.1350 -2.6995
+ 1.3000 0.0111 -0.3324
+ 1.4000 0.0003 -0.0134
+ 1.5000 0.0000 0.0000
+ 1.6000 0.0003 0.0134
+ 1.7000 0.0111 0.3324
+ 1.8000 0.1350 2.6995
+ 1.9000 0.6049 6.0493
+ 2.0000 0.9974 0.0000
+ 2.1000 0.6049 -6.0493
+ 2.2000 0.1350 -2.6995
+ 2.3000 0.0111 -0.3324
+ 2.4000 0.0003 -0.0134
diff --git a/regtest/multicolvar/rt-dens/dens2b.reference b/regtest/multicolvar/rt-dens/dens2b.reference
new file mode 100644
index 0000000000000000000000000000000000000000..89bd0fd542cc3d0ba044096d99469a6761c15317
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/dens2b.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x
+#! SET normalisation 2.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0000 0.0004
+ -2.4000 0.0007 0.0268
+ -2.3000 0.0222 0.6648
+ -2.2000 0.2700 5.3991
+ -2.1000 1.2099 12.0985
+ -2.0000 1.9947 0.0000
+ -1.9000 1.2099 -12.0985
+ -1.8000 0.2700 -5.3991
+ -1.7000 0.0222 -0.6648
+ -1.6000 0.0000 0.0000
+ -1.5000 0.0000 0.0000
+ -1.4000 0.0000 0.0000
+ -1.3000 0.0000 0.0000
+ -1.2000 0.0000 0.0000
+ -1.1000 0.0000 0.0000
+ -1.0000 0.0000 0.0000
+ -0.9000 0.0000 0.0000
+ -0.8000 0.0000 0.0000
+ -0.7000 0.0000 0.0000
+ -0.6000 0.0000 0.0000
+ -0.5000 0.0000 0.0000
+ -0.4000 0.0000 0.0000
+ -0.3000 0.0000 0.0000
+ -0.2000 0.0000 0.0000
+ -0.1000 0.0000 0.0000
+ 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000
+ 0.2000 0.0000 0.0000
+ 0.3000 0.0000 0.0000
+ 0.4000 0.0000 0.0000
+ 0.5000 0.0000 0.0000
+ 0.6000 0.0000 0.0000
+ 0.7000 0.0000 0.0000
+ 0.8000 0.0000 0.0000
+ 0.9000 0.0000 0.0000
+ 1.0000 0.0000 0.0000
+ 1.1000 0.0000 0.0000
+ 1.2000 0.0000 0.0000
+ 1.3000 0.0000 0.0000
+ 1.4000 0.0000 0.0000
+ 1.5000 0.0000 0.0000
+ 1.6000 0.0007 0.0268
+ 1.7000 0.0222 0.6648
+ 1.8000 0.2700 5.3991
+ 1.9000 1.2099 12.0985
+ 2.0000 1.9947 0.0000
+ 2.1000 1.2099 -12.0985
+ 2.2000 0.2700 -5.3991
+ 2.3000 0.0222 -0.6648
+ 2.4000 0.0007 -0.0268
diff --git a/regtest/multicolvar/rt-dens/dens4.reference b/regtest/multicolvar/rt-dens/dens4.reference
new file mode 100644
index 0000000000000000000000000000000000000000..6ce16c56046ed07877eb088a8690a87a2afff37e
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/dens4.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x
+#! SET normalisation 4.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0000 0.0002
+ -2.4000 0.0003 0.0134
+ -2.3000 0.0111 0.3324
+ -2.2000 0.1350 2.6995
+ -2.1000 0.6049 6.0493
+ -2.0000 0.9974 0.0000
+ -1.9000 0.6049 -6.0493
+ -1.8000 0.1350 -2.6995
+ -1.7000 0.0111 -0.3324
+ -1.6000 0.0000 0.0000
+ -1.5000 0.0000 0.0002
+ -1.4000 0.0003 0.0134
+ -1.3000 0.0111 0.3324
+ -1.2000 0.1350 2.6995
+ -1.1000 0.6049 6.0493
+ -1.0000 0.9974 0.0000
+ -0.9000 0.6049 -6.0493
+ -0.8000 0.1350 -2.6995
+ -0.7000 0.0111 -0.3324
+ -0.6000 0.0000 0.0000
+ -0.5000 0.0000 0.0000
+ -0.4000 0.0000 0.0000
+ -0.3000 0.0000 0.0000
+ -0.2000 0.0000 0.0000
+ -0.1000 0.0000 0.0000
+ 0.0000 0.0000 0.0000
+ 0.1000 0.0000 0.0000
+ 0.2000 0.0000 0.0000
+ 0.3000 0.0000 0.0000
+ 0.4000 0.0000 0.0000
+ 0.5000 0.0000 0.0000
+ 0.6000 0.0003 0.0134
+ 0.7000 0.0111 0.3324
+ 0.8000 0.1350 2.6995
+ 0.9000 0.6049 6.0493
+ 1.0000 0.9974 0.0000
+ 1.1000 0.6049 -6.0493
+ 1.2000 0.1350 -2.6995
+ 1.3000 0.0111 -0.3324
+ 1.4000 0.0003 -0.0134
+ 1.5000 0.0000 0.0000
+ 1.6000 0.0003 0.0134
+ 1.7000 0.0111 0.3324
+ 1.8000 0.1350 2.6995
+ 1.9000 0.6049 6.0493
+ 2.0000 0.9974 0.0000
+ 2.1000 0.6049 -6.0493
+ 2.2000 0.1350 -2.6995
+ 2.3000 0.0111 -0.3324
+ 2.4000 0.0003 -0.0134
diff --git a/regtest/multicolvar/rt-dens/dens5.reference b/regtest/multicolvar/rt-dens/dens5.reference
new file mode 100644
index 0000000000000000000000000000000000000000..e7fbce3a27120a45c1a291b882ad34200a6217b8
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/dens5.reference
@@ -0,0 +1,56 @@
+#! FIELDS x .dens d.dens_x
+#! SET normalisation 5.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 50
+#! SET periodic_x true
+ -2.5000 0.0000 0.0001
+ -2.4000 0.0003 0.0107
+ -2.3000 0.0089 0.2659
+ -2.2000 0.1080 2.1596
+ -2.1000 0.4839 4.8394
+ -2.0000 0.7979 0.0000
+ -1.9000 0.4839 -4.8394
+ -1.8000 0.1080 -2.1596
+ -1.7000 0.0089 -0.2659
+ -1.6000 0.0000 0.0000
+ -1.5000 0.0000 0.0001
+ -1.4000 0.0003 0.0107
+ -1.3000 0.0089 0.2659
+ -1.2000 0.1080 2.1596
+ -1.1000 0.4839 4.8394
+ -1.0000 0.7979 0.0000
+ -0.9000 0.4839 -4.8394
+ -0.8000 0.1080 -2.1596
+ -0.7000 0.0089 -0.2659
+ -0.6000 0.0000 0.0000
+ -0.5000 0.0000 0.0000
+ -0.4000 0.0003 0.0107
+ -0.3000 0.0089 0.2659
+ -0.2000 0.1080 2.1596
+ -0.1000 0.4839 4.8394
+ 0.0000 0.7979 0.0000
+ 0.1000 0.4839 -4.8394
+ 0.2000 0.1080 -2.1596
+ 0.3000 0.0089 -0.2659
+ 0.4000 0.0003 -0.0107
+ 0.5000 0.0000 0.0000
+ 0.6000 0.0003 0.0107
+ 0.7000 0.0089 0.2659
+ 0.8000 0.1080 2.1596
+ 0.9000 0.4839 4.8394
+ 1.0000 0.7979 0.0000
+ 1.1000 0.4839 -4.8394
+ 1.2000 0.1080 -2.1596
+ 1.3000 0.0089 -0.2659
+ 1.4000 0.0003 -0.0107
+ 1.5000 0.0000 0.0000
+ 1.6000 0.0003 0.0107
+ 1.7000 0.0089 0.2659
+ 1.8000 0.1080 2.1596
+ 1.9000 0.4839 4.8394
+ 2.0000 0.7979 0.0000
+ 2.1000 0.4839 -4.8394
+ 2.2000 0.1080 -2.1596
+ 2.3000 0.0089 -0.2659
+ 2.4000 0.0003 -0.0107
diff --git a/regtest/multicolvar/rt-dens/interpol.reference b/regtest/multicolvar/rt-dens/interpol.reference
new file mode 100644
index 0000000000000000000000000000000000000000..f39b87868279d728b88a89491032f657ec238438
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/interpol.reference
@@ -0,0 +1,106 @@
+#! FIELDS x interpol dinterpol_x
+#! SET normalisation 5.0000
+#! SET min_x -2.5
+#! SET max_x 2.5
+#! SET nbins_x 100
+#! SET periodic_x true
+ -2.5000 0.0000 0.0001
+ -2.4500 0.0000 0.0013
+ -2.4000 0.0003 0.0107
+ -2.3500 0.0014 0.0598
+ -2.3000 0.0089 0.2659
+ -2.2500 0.0348 0.8804
+ -2.2000 0.1080 2.1596
+ -2.1500 0.2625 3.8896
+ -2.1000 0.4839 4.8394
+ -2.0500 0.7014 3.4993
+ -2.0000 0.7979 0.0000
+ -1.9500 0.7014 -3.4993
+ -1.9000 0.4839 -4.8394
+ -1.8500 0.2625 -3.8896
+ -1.8000 0.1080 -2.1596
+ -1.7500 0.0348 -0.8804
+ -1.7000 0.0089 -0.2659
+ -1.6500 0.0011 -0.0665
+ -1.6000 0.0000 0.0000
+ -1.5500 -0.0000 0.0000
+ -1.5000 0.0000 0.0001
+ -1.4500 0.0000 0.0013
+ -1.4000 0.0003 0.0107
+ -1.3500 0.0014 0.0598
+ -1.3000 0.0089 0.2659
+ -1.2500 0.0348 0.8804
+ -1.2000 0.1080 2.1596
+ -1.1500 0.2625 3.8896
+ -1.1000 0.4839 4.8394
+ -1.0500 0.7014 3.4993
+ -1.0000 0.7979 0.0000
+ -0.9500 0.7014 -3.4993
+ -0.9000 0.4839 -4.8394
+ -0.8500 0.2625 -3.8896
+ -0.8000 0.1080 -2.1596
+ -0.7500 0.0348 -0.8804
+ -0.7000 0.0089 -0.2659
+ -0.6500 0.0011 -0.0665
+ -0.6000 0.0000 0.0000
+ -0.5500 0.0000 0.0000
+ -0.5000 0.0000 0.0000
+ -0.4500 0.0000 0.0013
+ -0.4000 0.0003 0.0107
+ -0.3500 0.0014 0.0598
+ -0.3000 0.0089 0.2659
+ -0.2500 0.0348 0.8804
+ -0.2000 0.1080 2.1596
+ -0.1500 0.2625 3.8896
+ -0.1000 0.4839 4.8394
+ -0.0500 0.7014 3.4993
+ 0.0000 0.7979 0.0000
+ 0.0500 0.7014 -3.4993
+ 0.1000 0.4839 -4.8394
+ 0.1500 0.2625 -3.8896
+ 0.2000 0.1080 -2.1596
+ 0.2500 0.0348 -0.8804
+ 0.3000 0.0089 -0.2659
+ 0.3500 0.0014 -0.0598
+ 0.4000 0.0003 -0.0107
+ 0.4500 0.0000 -0.0013
+ 0.5000 0.0000 0.0000
+ 0.5500 0.0000 0.0013
+ 0.6000 0.0003 0.0107
+ 0.6500 0.0014 0.0598
+ 0.7000 0.0089 0.2659
+ 0.7500 0.0348 0.8804
+ 0.8000 0.1080 2.1596
+ 0.8500 0.2625 3.8896
+ 0.9000 0.4839 4.8394
+ 0.9500 0.7014 3.4993
+ 1.0000 0.7979 0.0000
+ 1.0500 0.7014 -3.4993
+ 1.1000 0.4839 -4.8394
+ 1.1500 0.2625 -3.8896
+ 1.2000 0.1080 -2.1596
+ 1.2500 0.0348 -0.8804
+ 1.3000 0.0089 -0.2659
+ 1.3500 0.0014 -0.0598
+ 1.4000 0.0003 -0.0107
+ 1.4500 0.0000 -0.0013
+ 1.5000 0.0000 0.0000
+ 1.5500 -0.0000 0.0013
+ 1.6000 0.0003 0.0107
+ 1.6500 0.0014 0.0598
+ 1.7000 0.0089 0.2659
+ 1.7500 0.0348 0.8804
+ 1.8000 0.1080 2.1596
+ 1.8500 0.2625 3.8896
+ 1.9000 0.4839 4.8394
+ 1.9500 0.7014 3.4993
+ 2.0000 0.7979 0.0000
+ 2.0500 0.7014 -3.4993
+ 2.1000 0.4839 -4.8394
+ 2.1500 0.2625 -3.8896
+ 2.2000 0.1080 -2.1596
+ 2.2500 0.0348 -0.8804
+ 2.3000 0.0089 -0.2659
+ 2.3500 0.0014 -0.0598
+ 2.4000 0.0003 -0.0107
+ 2.4500 -0.0000 -0.0013
diff --git a/regtest/multicolvar/rt-dens/plumed.dat b/regtest/multicolvar/rt-dens/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..1a29a3ef60f0c844f6b40b823e9362ff3bb94316
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/plumed.dat
@@ -0,0 +1,26 @@
+UNITS NATURAL
+
+dens: DENSITY SPECIES=2
+
+# Print the average (whole trajectory) density with a stride of two
+dens2: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 BANDWIDTH=0.1
+PRINT_GRID GRID=dens2 STRIDE=2 FILE=dens2 FMT=%8.4f
+
+# Print the average density with a stride of four
+dens4: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 BANDWIDTH=0.1
+PRINT_GRID GRID=dens4 STRIDE=4 FILE=dens4 FMT=%8.4f
+
+# Print the average density (whole trajectory)
+dens5: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 BANDWIDTH=0.1
+PRINT_GRID GRID=dens5 USE_ALL_DATA FILE=dens5 FMT=%8.4f
+
+# Print block averages (over two frames) of the density
+dens2b: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 NOMEMORY BANDWIDTH=0.1
+PRINT_GRID GRID=dens2b STRIDE=2 FILE=dens2b FMT=%8.4f
+
+# Interpolate onto a finer grid and test
+fine: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=100 BANDWIDTH=0.1
+interpol: INTERPOLATE_GRID GRID=dens5 GRID_BIN=100
+
+PRINT_GRID GRID=fine FILE=fine_grid USE_ALL_DATA FMT=%8.4f
+PRINT_GRID GRID=interpol FILE=interpol USE_ALL_DATA FMT=%8.4f
diff --git a/regtest/multicolvar/rt-dens/trajectory.xyz b/regtest/multicolvar/rt-dens/trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b9cb16b2db71a678d51a9834151419b5d74a6a82
--- /dev/null
+++ b/regtest/multicolvar/rt-dens/trajectory.xyz
@@ -0,0 +1,20 @@
+2
+5 5 5
+X 0 0 0
+X 0 0 0
+2
+5 5 5
+X 0 0 0
+X 1 0 0
+2
+5 5 5
+X 0 0 0
+X -1 0 0
+2
+5 5 5
+X 0 0 0
+X 2 0 0
+2
+5 5 5
+X 0 0 0
+X -2 0 0
diff --git a/src/analysis/Analysis.cpp b/src/analysis/Analysis.cpp
index fb539218ce322ae201f0e0a7c06a5e5fb8849bfc..a05f92f63d9a2e35e5d95ff51e243e93855ec254 100644
--- a/src/analysis/Analysis.cpp
+++ b/src/analysis/Analysis.cpp
@@ -76,7 +76,6 @@ void Analysis::registerKeywords( Keywords& keys ){
keys.addFlag("WRITE_CHECKPOINT",false,"write out a checkpoint so that the analysis can be restarted in a later run");
keys.add("hidden","REUSE_DATA_FROM","eventually this will allow you to analyse the same set of data multiple times");
keys.add("hidden","IGNORE_REWEIGHTING","this allows you to ignore any reweighting factors");
- keys.reserveFlag("NOMEMORY",false,"analyse each block of data separately");
keys.use("RESTART");
keys.use("UPDATE_FROM");
keys.use("UPDATE_UNTIL");
@@ -186,8 +185,6 @@ argument_names(getNumberOfArguments())
log.printf(" analyzing all data in trajectory\n");
}
}
- if( keywords.exists("NOMEMORY") ){ nomemory=false; parseFlag("NOMEMORY",nomemory); }
- if(nomemory) log.printf(" doing a separate analysis for each block of data\n");
parseFlag("WRITE_CHECKPOINT",write_chq);
if( write_chq && single_run ){
write_chq=false;
@@ -368,18 +365,17 @@ void Analysis::finalizeWeights( const bool& ignore_weights ){
}
// Calculate normalized weights (with memory)
} else {
- // Calculate normalization constant
- for(unsigned i=0;i<logweights.size();++i){
- norm+=exp( logweights[i] );
- }
- if( !firstAnalysisDone ) old_norm=1.0;
- // Calculate weights (with memory)
- for(unsigned i=0;i<logweights.size();++i){
- data[i]->setWeight( exp( logweights[i] ) / old_norm );
- }
- if( !firstAnalysisDone ) old_norm=0.0;
+ if( !firstAnalysisDone ) finalizeWeightsNoLogSums( 1.0 );
+ else finalizeWeightsNoLogSums( old_norm );
}
-
+}
+
+void Analysis::finalizeWeightsNoLogSums( const double& onorm ){
+ if( !reusing_data && idata!=logweights.size() ) error("something has gone wrong. Am trying to run analysis but I don't have sufficient data");
+ // Calculate normalization constant
+ norm=0; for(unsigned i=0;i<logweights.size();++i) norm+=exp( logweights[i] );
+ // Calculate weights (with memory)
+ for(unsigned i=0;i<logweights.size();++i) data[i]->setWeight( exp( logweights[i] ) / onorm );
}
void Analysis::getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const {
diff --git a/src/analysis/Analysis.h b/src/analysis/Analysis.h
index df8a5d5bc18931b9f02b792232958480eed4e464..ac716c064541766e45655fed2155034778fc2f9e 100644
--- a/src/analysis/Analysis.h
+++ b/src/analysis/Analysis.h
@@ -125,13 +125,13 @@ protected:
double getTemp () const;
/// Are we analyzing each data block separately (if we are not this also returns the old normalization )
bool usingMemory() const;
-/// Convert the stored log weights to proper weights
- void finalizeWeights( const bool& ignore_weights );
/// Overwrite ActionWithArguments getArguments() so that we don't return
/// the bias
std::vector<Value*> getArguments();
/// Return the format to use for numbers in output files
std::string getOutputFormat() const ;
+/// Finalize the weights without using the log sums
+ void finalizeWeightsNoLogSums( const double& onorm );
public:
static void registerKeywords( Keywords& keys );
explicit Analysis(const ActionOptions&);
@@ -150,6 +150,8 @@ public:
bool isPeriodic(){ plumed_error(); return false; }
unsigned getNumberOfDerivatives(){ return 0; }
virtual void setAnalysisStride( const bool& use_all, const unsigned& astride );
+ /// Convert the stored log weights to proper weights
+ virtual void finalizeWeights( const bool& ignore_weights );
};
inline
diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp
index 72a4f66da67dbc5a1ecbc07c8c744b80cb198aef..24d9ba7ca75f97a96cfd15b7f98f7b97b5ce2bba 100644
--- a/src/analysis/Histogram.cpp
+++ b/src/analysis/Histogram.cpp
@@ -130,6 +130,7 @@ public:
unsigned getNumberOfQuantities() const ;
void performTask( const unsigned& , const unsigned& , MultiValue& ) const ;
void setAnalysisStride( const bool& use_all, const unsigned& astride );
+ void finalizeWeights( const bool& ignore_weights );
};
PLUMED_REGISTER_ACTION(Histogram,"HISTOGRAM")
@@ -146,7 +147,7 @@ void Histogram::registerKeywords( Keywords& keys ){
More details on the kernels available in plumed can be found in \\ref kernelfunctions.");
keys.add("optional","BANDWIDTH","the bandwdith for kernel density estimation");
keys.addFlag("UNORMALIZED",false,"Set to TRUE if you don't want histogram to be normalized or free energy to be shifted.");
- keys.use("NOMEMORY");
+ keys.addFlag("NOMEMORY",false,"analyse each block of data separately");
}
Histogram::Histogram(const ActionOptions&ao):
@@ -169,14 +170,15 @@ unnormalized(false)
else vstring+=",F";
}
bool unorm=false; parseFlag("UNORMALIZED",unorm);
+ bool nomem=false; parseFlag("NOMEMORY",nomem);
if( unorm ){
log.printf(" working with unormalised grid \n");
vstring += " UNORMALIZED";
}
+ if( nomem ) vstring += " NOMEMORY";
vstring += " COMPONENTS=" + getLabel();
vstring += " COORDINATES=" + getPntrToArgument(0)->getName();
for(unsigned i=1;i<getNumberOfArguments();++i) vstring += "," + getPntrToArgument(i)->getName();
- if( !usingMemory() ) vstring += " NOMEMORY";
std::vector<unsigned> nbin; parseVector("GRID_BIN",nbin);
std::vector<double> gspacing; parseVector("GRID_SPACING",gspacing);
if( nbin.size()!=getNumberOfArguments() && gspacing.size()!=getNumberOfArguments() ){
@@ -216,6 +218,8 @@ void Histogram::performTask( const unsigned& task_index, const unsigned& current
myvals.setValue( 1+getNumberOfArguments(), weight );
}
+void Histogram::finalizeWeights( const bool& ignore_weights ){ finalizeWeightsNoLogSums( 1.0 ); }
+
void Histogram::performAnalysis(){
if( mygrid->wasreset() ) mygrid->clear();
mygrid->setNorm( getNormalization() ); runAllTasks();
diff --git a/src/gridtools/ActionWithInputGrid.cpp b/src/gridtools/ActionWithInputGrid.cpp
index a4b363727ccb3e1a508d0ccc6bf35d3b507f0042..50caa9c8d09dd2f046861ef4fb3e962f965117db 100644
--- a/src/gridtools/ActionWithInputGrid.cpp
+++ b/src/gridtools/ActionWithInputGrid.cpp
@@ -32,6 +32,7 @@ void ActionWithInputGrid::registerKeywords( Keywords& keys ){
vesselbase::ActionWithVessel::registerKeywords( keys );
keys.add("compulsory","GRID","the action that creates the input grid you would like to use");
keys.add("optional","STRIDE","the frequency with which to output the grid");
+ keys.add("optional","COMPONENT","if your input is a vector field use this to specifiy the component of the input vector field for which you wish to use");
keys.addFlag("USE_ALL_DATA",false,"use the data from the entire trajectory to perform the analysis");
}
@@ -52,13 +53,21 @@ mygrid(NULL)
if( getStride()%ap->getStride()!=0 ) error("mismatch between strides in " + ap->getLabel() + " and " + getLabel() );
}
- log.printf(" using grid calculated by action %s \n",mves->getLabel().c_str() );
for(unsigned i=0;i<mves->getNumberOfVessels();++i){
mygrid=dynamic_cast<GridVessel*>( mves->getPntrToVessel(i) );
if( mygrid ) break;
}
if( !mygrid ) error("input action does not calculate a grid");
+ if( mygrid->getNumberOfComponents()==1 ){
+ mycomp=0;
+ } else {
+ int tcomp=-1; parse("COMPONENT",tcomp);
+ if( tcomp<0 ) error("component of vector field was not specified - use COMPONENT keyword");
+ mycomp=tcomp;
+ }
+ log.printf(" using %dth component of grid calculated by action %s \n",mycomp,mves->getLabel().c_str() );
+
if( keywords.exists("USE_ALL_DATA") ){
parseFlag("USE_ALL_DATA",single_run);
if( !single_run ){
@@ -81,7 +90,7 @@ void ActionWithInputGrid::update(){
// Don't analyse the first frame in the trajectory
if( single_run || getStep()==0 ) return;
// Now check that all stuff for restarting is done correctly
- if( !mygrid->foundprint ) error("an additional PRINT_GRID action is required before this action so grid is restarted correctly");
+ if( !mygrid->nomemory && !mygrid->foundprint ) error("an additional PRINT_GRID action is required before this action so grid is restarted correctly");
if( checkAllActive() ){
for(unsigned i=0;i<mygrid->getNumberOfPoints();++i){
@@ -89,6 +98,8 @@ void ActionWithInputGrid::update(){
}
}
performOperationsWithGrid( true );
+ // Get the grid ready for next time
+ mygrid->reset();
}
void ActionWithInputGrid::runFinalJobs(){
diff --git a/src/gridtools/ActionWithInputGrid.h b/src/gridtools/ActionWithInputGrid.h
index 83ff5fd024267963da3a25ef44963e5617235ff8..93fa671c5aac8b96243a12de5a17dfec9d4ccc3b 100644
--- a/src/gridtools/ActionWithInputGrid.h
+++ b/src/gridtools/ActionWithInputGrid.h
@@ -33,12 +33,16 @@ public ActionPilot,
public vesselbase::ActionWithVessel
{
friend class GridFunction;
+friend class PrintGrid;
private:
+ unsigned mycomp;
vesselbase::ActionWithVessel* mves;
protected:
bool single_run;
GridVessel* mygrid;
- double getGridElementAndDerivatives( const std::vector<double>& x, std::vector<double>& der ) const ;
+ double getFunctionValue( const unsigned& ipoint ) const ;
+ double getFunctionValue( const std::vector<unsigned>& ip ) const ;
+ double getFunctionValueAndDerivatives( const std::vector<double>& x, std::vector<double>& der ) const ;
public:
static void registerKeywords( Keywords& keys );
explicit ActionWithInputGrid(const ActionOptions&ao);
@@ -53,6 +57,22 @@ public:
virtual void invertTask( const std::vector<double>& indata, std::vector<double>& outdata );
};
+inline
+double ActionWithInputGrid::getFunctionValue( const unsigned& ipoint ) const {
+ unsigned dim=mygrid->getDimension(); if( mygrid->noderiv ) dim=0;
+ return mygrid->getGridElement( ipoint, mycomp*(1+dim) );
+}
+
+inline
+double ActionWithInputGrid::getFunctionValue( const std::vector<unsigned>& ip ) const {
+ return getFunctionValue( mygrid->getIndex(ip) );
+}
+
+inline
+double ActionWithInputGrid::getFunctionValueAndDerivatives( const std::vector<double>& x, std::vector<double>& der ) const {
+ return mygrid->getValueAndDerivatives( x, mycomp, der );
+}
+
}
}
#endif
diff --git a/src/gridtools/AverageOnGrid.cpp b/src/gridtools/AverageOnGrid.cpp
index 51f6acb71329a1816b02bbf04a24410703583f04..3167b53b7dfbbc0a639a43454e11496889c30c2c 100644
--- a/src/gridtools/AverageOnGrid.cpp
+++ b/src/gridtools/AverageOnGrid.cpp
@@ -31,31 +31,42 @@ void AverageOnGrid::registerKeywords( Keywords& keys ){
AverageOnGrid::AverageOnGrid( const vesselbase::VesselOptions& da ):
HistogramOnGrid(da)
{
- plumed_assert( nper==(dimension+1) );
arg_names.push_back( "density" );
if( !discrete ){
for(unsigned i=0;i<dimension;++i) arg_names.push_back( "ddensity_" + arg_names[i] );
- nper = 2*(dimension+1);
+ nper += (dimension+1);
} else {
- nper = 2;
+ nper += 1;
}
}
void AverageOnGrid::accumulate( const unsigned& ipoint, const double& weight, const double& dens, const std::vector<double>& der, std::vector<double>& buffer ) const {
- buffer[bufstart+nper*ipoint] += weight*dens; buffer[bufstart+nper*ipoint+1+dimension] += dens;
+ buffer[bufstart+nper*ipoint] += weight*dens; buffer[ bufstart+nper*(ipoint+1) - (dimension+1) ] += dens;
if( der.size()>0 ){
- for(unsigned j=0;j<dimension;++j) buffer[bufstart+nper*ipoint+ 1 + j] += weight*der[j];
- for(unsigned j=0;j<dimension;++j) buffer[bufstart+nper*ipoint + 1 + dimension + 1 + j] += der[j];
+ for(unsigned j=0;j<dimension;++j) buffer[ bufstart+nper*ipoint + 1 + j ] += weight*der[j];
+ for(unsigned j=0;j<dimension;++j) buffer[ bufstart+nper*(ipoint+1) - dimension + j ] += der[j];
}
}
double AverageOnGrid::getGridElement( const unsigned& ipoint, const unsigned& jelement ) const {
if( unormalised ) return data[nper*ipoint + jelement];
- if( jelement==0 ) return data[nper*ipoint] / data[nper*ipoint + 1 + dimension];
- double rdenom = 1.0;
- if( fabs(data[nper*ipoint+1+dimension])>epsilon ) rdenom = 1. / data[nper*ipoint + 1 + dimension];
- return rdenom*data[nper*ipoint+1+jelement] - rdenom*rdenom*data[nper*ipoint]*data[nper*ipoint+1+dimension+1+jelement];
-}
+
+ if( noderiv ) return data[nper*ipoint+jelement] / data[nper*(1+ipoint) - 1];
+
+ double rdenom = 1.0;
+ if( fabs(data[nper*(ipoint+1) -(dimension+1)])>epsilon ) rdenom = 1. / data[nper*(ipoint+1) - (dimension+1)];
+
+ unsigned jderiv = jelement%(1+dimension);
+ if( jderiv==0 ) return rdenom*data[nper*ipoint+jelement];
+
+ unsigned jfloor = std::floor( jelement / (1+dimension) );
+ return rdenom*data[nper*ipoint+jelement] - rdenom*rdenom*data[nper*ipoint+jfloor]*data[nper*(ipoint+1) - (dimension+1) + jderiv ];
+}
+
+double AverageOnGrid::getGridElementForPrint( const unsigned& ipoint, const unsigned& jelement ) const {
+ plumed_assert( bounds_set && ipoint<npoints && jelement<nper && active[ipoint] );
+ return data[nper*ipoint + jelement];
+}
}
}
diff --git a/src/gridtools/AverageOnGrid.h b/src/gridtools/AverageOnGrid.h
index 2506b78fafa331a04c5448d632d277fa0c1049c2..5229e0e52f4bd4c10b1063b69d036e4c2e7baaf9 100644
--- a/src/gridtools/AverageOnGrid.h
+++ b/src/gridtools/AverageOnGrid.h
@@ -33,8 +33,16 @@ public:
explicit AverageOnGrid( const vesselbase::VesselOptions& da );
void accumulate( const unsigned& ipoint, const double& weight, const double& dens, const std::vector<double>& der, std::vector<double>& buffer ) const ;
double getGridElement( const unsigned& ipoint, const unsigned& jelement ) const ;
+ double getGridElementForPrint( const unsigned& ipoint, const unsigned& jelement ) const ;
+ unsigned getNumberOfComponents() const ;
};
+inline
+unsigned AverageOnGrid::getNumberOfComponents() const {
+ if( noderiv ) return nper - 1;
+ return nper / ( dimension + 1 ) - 1;
+}
+
}
}
#endif
diff --git a/src/gridtools/ConvertToFES.cpp b/src/gridtools/ConvertToFES.cpp
index 1ec285003915f05ee7b5b6f8602593d0a6b88199..d44075ac74343b93abbb81bdcc973a0343f38cc2 100644
--- a/src/gridtools/ConvertToFES.cpp
+++ b/src/gridtools/ConvertToFES.cpp
@@ -55,16 +55,15 @@ ConvertToFES::ConvertToFES(const ActionOptions&ao):
Action(ao),
ActionWithInputGrid(ao)
{
- if( mygrid->getNumberOfComponents()!=1 ) error("input grid is vector field and cannot be converted to FES");
+ plumed_assert( mygrid->getNumberOfComponents()==1 );
// Create the input from the old string
- std::string vstring = "NOMEMORY COMPONENTS=" + getLabel() + " " + mygrid->getInputString();
+ std::string vstring = "COMPONENTS=" + getLabel() + " " + mygrid->getInputString();
// Create a grid
vesselbase::VesselOptions da("mygrid","",-1,vstring,this);
Keywords keys; GridFunction::registerKeywords( keys );
vesselbase::VesselOptions dar( da, keys );
- outgrid = new GridFunction(dar); addVessel( outgrid ); std::vector<double> fspacing;
- outgrid->setBounds( mygrid->getMin(), mygrid->getMax(), mygrid->getNbin(), fspacing);
+ outgrid = new GridFunction(dar); addVessel( outgrid );
if( mygrid->noDerivatives() ) outgrid->setNoDerivatives();
resizeFunctions();
@@ -87,21 +86,26 @@ unsigned ConvertToFES::getNumberOfQuantities() const {
}
void ConvertToFES::performOperationsWithGrid( const bool& from_update ){
- outgrid->clear(); outgrid->setNorm( mygrid->getNorm() );
- runAllTasks(); outgrid->reset();
+ std::vector<double> fspacing;
+ outgrid->setBounds( mygrid->getMin(), mygrid->getMax(), mygrid->getNbin(), fspacing);
+ outgrid->clear(); outgrid->setNorm( mygrid->getNorm() ); runAllTasks();
}
void ConvertToFES::performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {
- double val=mygrid->getGridElement(current, 0);
+ double val=getFunctionValue( current );
myvals.setValue( 0, 1.0 ); myvals.setValue(1, -simtemp*std::log(val) );
- if( !mygrid->noDerivatives() ){
+ if( !mygrid->noDerivatives() && val>0 ){
for(unsigned i=0;i<mygrid->getDimension();++i) myvals.setValue( 2+i, -(simtemp/val)*mygrid->getGridElement(current,i+1) );
}
}
void ConvertToFES::invertTask( const std::vector<double>& indata, std::vector<double>& outdata ){
- outdata[0] = exp( -indata[0]/simtemp );
- for(unsigned i=0;i<mygrid->getDimension();++i) outdata[1+i] = -(indata[0]/simtemp)*indata[1+i];
+ if( fabs( indata[0] )>epsilon ){
+ outdata[0] = exp( -indata[0]/simtemp );
+ for(unsigned i=0;i<mygrid->getDimension();++i) outdata[1+i] = -(outdata[0]/simtemp)*indata[1+i];
+ } else {
+ for(unsigned i=0;i<outdata.size();++i) outdata[i]=0.;
+ }
}
}
diff --git a/src/gridtools/FindContour.cpp b/src/gridtools/FindContour.cpp
index 8e9e107352594775401358496f55f74b868d38b0..4d541b5a4acf8670de1144e827368733ed047be9 100644
--- a/src/gridtools/FindContour.cpp
+++ b/src/gridtools/FindContour.cpp
@@ -36,7 +36,6 @@ private:
double lenunit;
unsigned gbuffer;
std::string fmt_xyz;
- unsigned mycomp;
double contour;
bool firsttime, usegrid, output_xyz;
std::vector<unsigned> gdirs;
@@ -69,7 +68,6 @@ void FindContour::registerKeywords( Keywords& keys ){
"along the third axis of the grid");
keys.addFlag("BUILD_GRID",false,"look for position of the contour on a grid");
keys.add("compulsory","BUFFER","0","number of buffer grid points around location where grid was found on last step. If this is zero the full grid is calculated on each step");
- keys.add("optional","COMPONENT","if your input is a vector field use this to specifiy the component of the input vector field for which you wish to find the contour");
keys.add("optional", "PRECISION","The number of digits in trajectory file");
}
@@ -81,13 +79,6 @@ nosearch_dirs( mygrid->getDimension() ),
firsttime(true),
outgrid(NULL)
{
- if( mygrid->getNumberOfComponents()==1 ){
- mycomp=0;
- } else {
- int tcomp=-1; parse("COMPONENT",tcomp);
- if( tcomp<0 ) error("component of vector field was not specified - use COMPONENT keyword");
- mycomp=tcomp;
- }
if( mygrid->noDerivatives() ) error("cannot find contours if input grid has no derivatives");
parse("CONTOUR",contour); parse("BUFFER",gbuffer);
@@ -177,7 +168,7 @@ outgrid(NULL)
}
double FindContour::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ){
- return mygrid->getValueAndDerivatives( x, mycomp, der ) - contour;
+ return getFunctionValueAndDerivatives( x, der ) - contour;
}
void FindContour::performOperationsWithGrid( const bool& from_update ){
@@ -228,7 +219,7 @@ void FindContour::performOperationsWithGrid( const bool& from_update ){
if( cycle ) continue;
// Get the value of a point on the grid
- double val1=mygrid->getGridElement( i, mycomp*(mygrid->getDimension()+1) ) - contour;
+ double val1=getFunctionValue( i ) - contour;
bool edge=false;
for(unsigned j=0;j<mygrid->getDimension();++j){
@@ -237,7 +228,7 @@ void FindContour::performOperationsWithGrid( const bool& from_update ){
if( !mygrid->isPeriodic(j) && (ind[j]+1)==nbin[j] ) continue;
else if( (ind[j]+1)==nbin[j] ){ edge=true; ind[j]=0; }
else ind[j]+=1;
- double val2=mygrid->getGridElement(ind,mycomp*(mygrid->getDimension()+1)) - contour;
+ double val2=getFunctionValue( ind ) - contour;
if( val1*val2<0 ){
// Use initial point location as first guess for search
contour_points[npoints].resize( mygrid->getDimension() );
@@ -261,8 +252,6 @@ void FindContour::performOperationsWithGrid( const bool& from_update ){
}
if( gbuffer>0 ) mygrid->activateThesePoints( active );
- // Clear the grid ready for next time
- if( from_update ) mygrid->reset();
if( usegrid ){
std::vector<double> g_point( outgrid->getDimension() );
diff --git a/src/gridtools/FindSphericalContour.cpp b/src/gridtools/FindSphericalContour.cpp
index d6325f9e1ce7397c0b3f59469de15913146090d0..ae8a9c0c469ef6f3072577f5d14a99cd0329222b 100644
--- a/src/gridtools/FindSphericalContour.cpp
+++ b/src/gridtools/FindSphericalContour.cpp
@@ -36,7 +36,7 @@ private:
double lenunit;
std::string fmt_xyz;
int rnd;
- unsigned mycomp, nbins;
+ unsigned nbins;
double contour, offset, increment;
double min, max;
unsigned npoints;
@@ -62,7 +62,6 @@ void FindSphericalContour::registerKeywords( Keywords& keys ){
// We want a better way of doing this bit
keys.add("compulsory", "FILE", "file on which to output coordinates");
keys.add("compulsory", "UNITS","PLUMED","the units in which to print out the coordinates. PLUMED means internal PLUMED units");
- keys.add("optional","COMPONENT","if your input is a vector field use this to specifiy the component of the input vector field for which you wish to find the contour");
keys.add("optional", "PRECISION","The number of digits in trajectory file");
}
@@ -71,14 +70,6 @@ Action(ao),
ActionWithInputGrid(ao)
{
if( mygrid->getDimension()!=3 ) error("input grid must be three dimensional");
-
- if( mygrid->getNumberOfComponents()==1 ){
- mycomp=0;
- } else {
- int tcomp=-1; parse("COMPONENT",tcomp);
- if( tcomp<0 ) error("component of vector field was not specified - use COMPONENT keyword");
- mycomp=tcomp;
- }
if( mygrid->noDerivatives() ) error("cannot find contours if input grid has no derivatives");
parse("NPOINTS",npoints);
@@ -126,7 +117,7 @@ ActionWithInputGrid(ao)
}
double FindSphericalContour::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ){
- return mygrid->getValueAndDerivatives( x, mycomp, der ) - contour;
+ return getFunctionValueAndDerivatives( x, der ) - contour;
}
void FindSphericalContour::performOperationsWithGrid( const bool& from_update ){
@@ -173,9 +164,6 @@ void FindSphericalContour::performOperationsWithGrid( const bool& from_update ){
}
if( !found ) error("range does not bracket the dividing surface");
}
-
- // Clear the grid ready for next time
- if( from_update ) mygrid->reset();
}
}
diff --git a/src/gridtools/GridFunction.cpp b/src/gridtools/GridFunction.cpp
index 1e719474bccf4502a8dbb89ae4843e268d9c0b05..9dc4c2fb2a1c7ba100bc25dc3ec1d1a9d3a62b19 100644
--- a/src/gridtools/GridFunction.cpp
+++ b/src/gridtools/GridFunction.cpp
@@ -20,6 +20,7 @@
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#include "GridFunction.h"
+#include "HistogramOnGrid.h"
#include "ActionWithInputGrid.h"
namespace PLMD {
@@ -32,6 +33,15 @@ void GridFunction::registerKeywords( Keywords& keys ){
GridFunction::GridFunction( const vesselbase::VesselOptions& da ):
GridVessel(da)
{
+ ActionWithInputGrid* myfunc = dynamic_cast<ActionWithInputGrid*>( getAction() );
+ plumed_assert( myfunc ); nomemory=false;
+ if( (myfunc->mygrid)->nomemory ) nomemory=true;
+
+ if( !nomemory ){
+ HistogramOnGrid* myhist = dynamic_cast<HistogramOnGrid*>( myfunc->mygrid );
+ if( myhist && (myfunc->mygrid)->foundprint && (!myfunc->single_run || (myfunc->mygrid)->nomemory) ) error("cannot convert a histogram to a free energy after print");
+ else if( myhist ) (myfunc->mygrid)->foundprint=true;
+ }
}
void GridFunction::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const {
@@ -40,14 +50,9 @@ void GridFunction::calculate( const unsigned& current, MultiValue& myvals, std::
return;
}
-
-void GridFunction::finish( const std::vector<double>& buffer ){
- for(unsigned i=0;i<data.size();++i) data[i]+=buffer[bufstart + i];
-}
-
void GridFunction::incorporateRestartDataIntoGrid( const double& old_norm, std::vector<double>& indata ){
ActionWithInputGrid* myfunc = dynamic_cast<ActionWithInputGrid*>( getAction() );
- std::vector<double> pin( nper ), pout( nper );
+ std::vector<double> pin( nper ), pout( nper ); setNorm( 1. + getNorm() / old_norm );
for(unsigned i=0;i<getNumberOfPoints();++i){
for(unsigned j=0;j<nper;++j) pin[j]=indata[i*nper+j];
myfunc->invertTask( pin, pout );
diff --git a/src/gridtools/GridFunction.h b/src/gridtools/GridFunction.h
index 308d60cc3b0348c1b8867c5ade9b78e768d7bfbd..8bb3921803f8d0f78953d4960c8e01c1fd444f4c 100644
--- a/src/gridtools/GridFunction.h
+++ b/src/gridtools/GridFunction.h
@@ -19,8 +19,8 @@
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#ifndef __PLUMED_gridtools_HistogramOnGrid_h
-#define __PLUMED_gridtools_HistogramOnGrid_h
+#ifndef __PLUMED_gridtools_GridFunction_h
+#define __PLUMED_gridtools_GridFunction_h
#include "GridVessel.h"
@@ -28,11 +28,11 @@ namespace PLMD {
namespace gridtools {
class GridFunction : public GridVessel {
+friend class PrintGrid;
public:
static void registerKeywords( Keywords& keys );
explicit GridFunction( const vesselbase::VesselOptions& da );
void calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const ;
- void finish( const std::vector<double>& );
bool applyForce( std::vector<double>& forces ){ return false; }
void incorporateRestartDataIntoGrid( const double& old_norm, std::vector<double>& indata );
};
diff --git a/src/gridtools/GridVessel.cpp b/src/gridtools/GridVessel.cpp
index 091c0feed7286b9bd8328af755290bab57ff5d3b..ff614df739fb0fd16779c4539656a4cf6923fe7f 100644
--- a/src/gridtools/GridVessel.cpp
+++ b/src/gridtools/GridVessel.cpp
@@ -37,11 +37,11 @@ void GridVessel::registerKeywords( Keywords& keys ){
GridVessel::GridVessel( const vesselbase::VesselOptions& da ):
Vessel(da),
-noderiv(false),
wascleared(true),
bounds_set(false),
cube_units(1.0),
-norm(1)
+norm(0.0),
+noderiv(false)
{
std::vector<std::string> compnames; parseVector("COMPONENTS",compnames);
std::vector<std::string> coordnames; parseVector("COORDINATES",coordnames);
@@ -201,14 +201,17 @@ double GridVessel::getGridElement( const unsigned& ipoint, const unsigned& jelem
return data[ nper*ipoint + jelement ];
}
+double GridVessel::getGridElementForPrint( const unsigned& ipoint, const unsigned& jelement ) const {
+ return getGridElement( ipoint, jelement );
+}
+
void GridVessel::setGridElement( const unsigned& ipoint, const unsigned& jelement, const double& value ){
plumed_dbg_assert( bounds_set && ipoint<npoints && jelement<nper );
wascleared=false; data[ nper*ipoint + jelement ] = value;
}
-void GridVessel::addToGridElement( const unsigned& ipoint, const unsigned& jelement, const double& value ){
- plumed_dbg_assert( bounds_set && ipoint<npoints && jelement<nper );
- wascleared=false; data[ nper*ipoint + jelement ] += value;
+void GridVessel::finish( const std::vector<double>& buffer ){
+ wascleared=false; for(unsigned i=0;i<data.size();++i) data[i]+=buffer[bufstart + i];
}
double GridVessel::getGridElement( const std::vector<unsigned>& indices, const unsigned& jelement ) const {
@@ -219,10 +222,6 @@ void GridVessel::setGridElement( const std::vector<unsigned>& indices, const uns
setGridElement( getIndex( indices ), jelement, value );
}
-void GridVessel::addToGridElement( const std::vector<unsigned>& indices, const unsigned& jelement, const double& value ){
- addToGridElement( getIndex( indices ), jelement, value );
-}
-
std::vector<std::string> GridVessel::getMin() const {
plumed_dbg_assert( bounds_set ); return str_min;
}
@@ -282,13 +281,12 @@ void GridVessel::getNeighbors( const std::vector<unsigned>& indices, const std::
}
void GridVessel::reset(){
- if( !nomemory ) return ;
wascleared=true;
}
void GridVessel::clear(){
plumed_assert( wascleared );
- data.assign( data.size(), 0.0 );
+ norm=0.; data.assign( data.size(), 0.0 );
}
void GridVessel::setCubeUnits( const double& units ){
diff --git a/src/gridtools/GridVessel.h b/src/gridtools/GridVessel.h
index 58ee3dfc603b7201f52b373687fa3697a0b8ed52..ab976d65a1e41c750257f058f45e922c2694ec04 100644
--- a/src/gridtools/GridVessel.h
+++ b/src/gridtools/GridVessel.h
@@ -32,10 +32,10 @@ namespace gridtools {
class GridVessel : public vesselbase::Vessel {
friend class ActionWithInputGrid;
+friend class AverageOnGrid;
+friend class GridFunction;
friend class PrintGrid;
private:
-/// Do we have derivatives
- bool noderiv;
/// The grid was recently cleared and bounds can be set
bool wascleared;
/// Have the minimum and maximum for the grid been set
@@ -55,6 +55,8 @@ private:
/// The grid point that was requested last by getGridPointCoordinates
unsigned currentGridPoint;
protected:
+/// Do we have derivatives
+ bool noderiv;
/// The names of the various columns in the grid file
std::vector<std::string> arg_names;
/// The normalisation constant to use
@@ -102,12 +104,10 @@ public:
/// Operations on one of the elements of grid point i
void setGridElement( const unsigned&, const unsigned&, const double& );
- void addToGridElement( const unsigned&, const unsigned&, const double& );
/// Operations on one of the elements of grid point specified by vector
double getGridElement( const std::vector<unsigned>&, const unsigned& ) const ;
void setGridElement( const std::vector<unsigned>&, const unsigned&, const double& );
- void addToGridElement( const std::vector<unsigned>&, const unsigned&, const double& );
/// Set the size of the buffer equal to nper*npoints
virtual void resize();
/// Get the number of points in the grid
@@ -117,7 +117,7 @@ public:
/// Get the dimensionality of the function
unsigned getDimension() const ;
/// Get the number of components in the vector stored on each grid point
- unsigned getNumberOfComponents() const ;
+ virtual unsigned getNumberOfComponents() const ;
/// Is the grid periodic in the ith direction
bool isPeriodic( const unsigned& i ) const ;
/// Get the number of quantities we have stored at each grid point
@@ -134,6 +134,7 @@ public:
double getCellVolume() const ;
/// Get the value of the ith grid element
virtual double getGridElement( const unsigned&, const unsigned& ) const ;
+ virtual double getGridElementForPrint( const unsigned&, const unsigned& ) const ;
/// Get the set of points neighouring a particular location in space
void getNeighbors( const std::vector<double>& pp, const std::vector<unsigned>& nneigh,
unsigned& num_neighbours, std::vector<unsigned>& neighbors ) const ;
@@ -146,10 +147,12 @@ public:
const std::vector<double>& getGridSpacing() const ;
/// Get the extent of the grid in one of the axis
double getGridExtent( const unsigned& i ) const ;
+/// Copy data from an accumulated buffer into the grid
+ void finish( const std::vector<double>& );
/// Clear all the data stored on the grid
virtual void clear();
/// Reset the grid so that it is cleared at start of next time it is calculated
- void reset();
+ virtual void reset();
/// This ensures that Gaussian cube fies are in correct units
void setCubeUnits( const double& units );
/// This ensures that Gaussian cube files are in correct units
diff --git a/src/gridtools/HistogramOnGrid.cpp b/src/gridtools/HistogramOnGrid.cpp
index 1f4473ca44233d2cb94a88438fc1d698c8bde5b7..7632035c3307ea831274acda592b1c813858e66b 100644
--- a/src/gridtools/HistogramOnGrid.cpp
+++ b/src/gridtools/HistogramOnGrid.cpp
@@ -29,16 +29,15 @@ void HistogramOnGrid::registerKeywords( Keywords& keys ){
GridVessel::registerKeywords( keys );
keys.add("compulsory","KERNEL","the type of kernel to use");
keys.add("compulsory","BANDWIDTH","the bandwidths");
- keys.addFlag("AVERAGE",false,"are we computed a weighted average over the grid");
}
HistogramOnGrid::HistogramOnGrid( const vesselbase::VesselOptions& da ):
GridVessel(da),
+noreadin(true),
+save_norm(0.0),
bandwidths(dimension),
discrete(false)
{
- parseFlag("AVERAGE",average);
-
parse("KERNEL",kerneltype);
if( kerneltype=="discrete" || kerneltype=="DISCRETE" ){
discrete=true; setNoDerivatives();
@@ -62,8 +61,10 @@ void HistogramOnGrid::setBounds( const std::vector<std::string>& smin, const std
void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const {
plumed_dbg_assert( myvals.getNumberOfValues()==dimension+2 );
- // Create a kernel function at the point of interest
- std::vector<double> point( dimension ); double weight=myvals.get(0)*myvals.get( 1+dimension );
+ // This deals with restarts with memory weights are set equal to 1 / pre_norm
+ double winorm=1.0; if( save_norm>0. ) winorm = 1. / save_norm;
+
+ std::vector<double> point( dimension ); double weight=winorm*myvals.get(0)*myvals.get( 1+dimension );
for(unsigned i=0;i<dimension;++i) point[i]=myvals.get( 1+i );
if( discrete ){
@@ -102,17 +103,19 @@ void HistogramOnGrid::accumulate( const unsigned& ipoint, const double& weight,
if( der.size()>0 ) for(unsigned j=0;j<dimension;++j) buffer[bufstart+nper*ipoint + 1 + j] += weight*der[j];
}
+void HistogramOnGrid::reset(){
+ GridVessel::reset();
+ if( noreadin && !nomemory ) save_norm=getNorm();
+}
+
double HistogramOnGrid::getGridElement( const unsigned& ipoint, const unsigned& jelement ) const {
if( unormalised ) return GridVessel::getGridElement( ipoint, jelement );
return GridVessel::getGridElement( ipoint, jelement ) / norm;
}
-void HistogramOnGrid::finish( const std::vector<double>& buffer ){
- for(unsigned i=0;i<data.size();++i) data[i]+=buffer[bufstart + i];
-}
-
void HistogramOnGrid::incorporateRestartDataIntoGrid( const double& old_norm, std::vector<double>& indata ){
- plumed_assert( data.size()==indata.size() );
+ plumed_assert( data.size()==indata.size() && !nomemory ); noreadin=false;
+ save_norm = old_norm + getNorm(); if( old_norm>0 ) setNorm( 1. + getNorm() / old_norm );
if( unormalised ) for(unsigned i=0;i<data.size();++i) data[i] = old_norm*data[i] + indata[i];
else for(unsigned i=0;i<data.size();++i) data[i] += indata[i];
}
diff --git a/src/gridtools/HistogramOnGrid.h b/src/gridtools/HistogramOnGrid.h
index af66f50249203d84da9ff20eefbc5d8288d6f633..d90d92374f76c92052d440cc562f714e54049097 100644
--- a/src/gridtools/HistogramOnGrid.h
+++ b/src/gridtools/HistogramOnGrid.h
@@ -29,7 +29,8 @@ namespace gridtools {
class HistogramOnGrid : public GridVessel {
private:
- bool average;
+ bool noreadin;
+ double save_norm;
std::string kerneltype;
std::vector<double> bandwidths;
std::vector<unsigned> nneigh;
@@ -42,9 +43,9 @@ public:
const std::vector<unsigned>& nbins, const std::vector<double>& spacing );
void calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const ;
virtual void accumulate( const unsigned& ipoint, const double& weight, const double& dens, const std::vector<double>& der, std::vector<double>& buffer ) const ;
- virtual void finish( const std::vector<double>& );
virtual double getGridElement( const unsigned& ipoint, const unsigned& jelement ) const ;
bool applyForce( std::vector<double>& forces ){ return false; }
+ void reset();
void incorporateRestartDataIntoGrid( const double& old_norm, std::vector<double>& indata );
};
diff --git a/src/gridtools/InterpolateGrid.cpp b/src/gridtools/InterpolateGrid.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..95ae5ef480340dbf4bd1c43c7bd317947ac28b49
--- /dev/null
+++ b/src/gridtools/InterpolateGrid.cpp
@@ -0,0 +1,112 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2011-2015 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "core/ActionRegister.h"
+#include "core/PlumedMain.h"
+#include "core/Atoms.h"
+#include "ActionWithInputGrid.h"
+#include "GridFunction.h"
+
+//+PLUMEDOC GRIDANALYSIS INTERPOLATE_GRID
+/*
+Interpolate a smooth function stored on a grid onto a grid with a smaller grid spacing.
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+namespace PLMD {
+namespace gridtools {
+
+class InterpolateGrid : public ActionWithInputGrid {
+private:
+ std::vector<unsigned> nbin;
+ std::vector<double> gspacing;
+ GridFunction* outgrid;
+public:
+ static void registerKeywords( Keywords& keys );
+ explicit InterpolateGrid(const ActionOptions&ao);
+ void performOperationsWithGrid( const bool& from_update );
+ unsigned getNumberOfDerivatives(){ return 0; }
+ unsigned getNumberOfQuantities() const ;
+ void performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const ;
+ bool isPeriodic(){ return false; }
+};
+
+PLUMED_REGISTER_ACTION(InterpolateGrid,"INTERPOLATE_GRID")
+
+void InterpolateGrid::registerKeywords( Keywords& keys ){
+ ActionWithInputGrid::registerKeywords( keys );
+ keys.reset_style("STRIDE","hidden"); keys.remove("USE_ALL_DATA");
+ keys.add("optional","GRID_BIN","the number of bins for the grid");
+ keys.add("optional","GRID_SPACING","the approximate grid spacing (to be used as an alternative or together with GRID_BIN)");
+}
+
+InterpolateGrid::InterpolateGrid(const ActionOptions&ao):
+Action(ao),
+ActionWithInputGrid(ao)
+{
+ plumed_assert( mygrid->getNumberOfComponents()==1 );
+ if( mygrid->noDerivatives() ) error("cannot interpolate a grid that does not have derivatives");
+ // Create the input from the old string
+ std::string vstring = "COMPONENTS=" + getLabel() + " " + mygrid->getInputString();
+
+ // Create a grid
+ vesselbase::VesselOptions da("mygrid","",-1,vstring,this);
+ Keywords keys; GridFunction::registerKeywords( keys );
+ vesselbase::VesselOptions dar( da, keys );
+ outgrid = new GridFunction(dar); addVessel( outgrid );
+
+ parseVector("GRID_BIN",nbin); parseVector("GRID_SPACING",gspacing);
+ if( nbin.size()!=mygrid->getDimension() && gspacing.size()!=mygrid->getDimension() ){
+ error("GRID_BIN or GRID_SPACING must be set");
+ }
+ outgrid->setBounds( mygrid->getMin(), mygrid->getMax(), nbin, gspacing );
+ resizeFunctions();
+
+ // Now create task list
+ for(unsigned i=0;i<outgrid->getNumberOfPoints();++i) addTaskToList(i);
+ // And activate all tasks
+ deactivateAllTasks();
+ for(unsigned i=0;i<outgrid->getNumberOfPoints();++i) taskFlags[i]=1;
+ lockContributors();
+}
+
+unsigned InterpolateGrid::getNumberOfQuantities() const {
+ return 2 + mygrid->getDimension();
+}
+
+void InterpolateGrid::performOperationsWithGrid( const bool& from_update ){
+ outgrid->setBounds( mygrid->getMin(), mygrid->getMax(), nbin, gspacing );
+ outgrid->clear(); outgrid->setNorm( mygrid->getNorm() ); runAllTasks();
+}
+
+void InterpolateGrid::performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {
+ std::vector<double> pos( mygrid->getDimension() ); outgrid->getGridPointCoordinates( current, pos );
+ std::vector<double> der( mygrid->getDimension() ); double val = getFunctionValueAndDerivatives( pos, der );
+ myvals.setValue( 0, 1.0 ); myvals.setValue(1, val );
+ printf("HELLO GAREHT %d %f %f \n",current,pos[0], val );
+ for(unsigned i=0;i<mygrid->getDimension();++i) myvals.setValue( 2+i, der[i] );
+}
+
+}
+}
diff --git a/src/gridtools/PrintCube.cpp b/src/gridtools/PrintCube.cpp
index c268c970b03a0265dbe9315ba4f4f531e4ac829f..09c5b9a2f0acdde3449805ba6f668d7361b4aa2c 100644
--- a/src/gridtools/PrintCube.cpp
+++ b/src/gridtools/PrintCube.cpp
@@ -52,9 +52,8 @@ ActionWithInputGrid(ao),
fmt("%f")
{
if( mygrid->getDimension()!=3 ) error("cannot print cube file if grid does not contain three dimensional data");
- if( mygrid->getNumberOfComponents()!=1 ) error("cannot print cube file if data on grid is a vector field");
- parse("FMT",fmt); fmt=" "+fmt; parse("FILE",filename);
+ parse("FMT",fmt); fmt=fmt +" "; parse("FILE",filename);
if(filename.length()==0) error("name out output file was not specified");
log.printf(" outputting grid to file named %s with format %s \n",filename.c_str(), fmt.c_str() );
@@ -72,7 +71,7 @@ void PrintCube::performOperationsWithGrid( const bool& from_update ){
ofile.printf("PLUMED CUBE FILE\n");
ofile.printf("OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z\n");
// Number of atoms followed by position of origin (origin set so that center of grid is in center of cell)
- std::string ostr = "%d" + fmt + fmt + fmt + "\n";
+ std::string ostr = "%d " + fmt + fmt + fmt + "\n";
ofile.printf(ostr.c_str(),1,-0.5*lunit*mygrid->getGridExtent(0),-0.5*lunit*mygrid->getGridExtent(1),-0.5*lunit*mygrid->getGridExtent(2));
ofile.printf(ostr.c_str(),mygrid->getNbin()[0],lunit*mygrid->getGridSpacing()[0],0.0,0.0); // Number of bins in each direction followed by
ofile.printf(ostr.c_str(),mygrid->getNbin()[1],0.0,lunit*mygrid->getGridSpacing()[1],0.0); // shape of voxel
@@ -82,7 +81,7 @@ void PrintCube::performOperationsWithGrid( const bool& from_update ){
for(pp[0]=0;pp[0]<nbin[0];++pp[0]){
for(pp[1]=0;pp[1]<nbin[1];++pp[1]){
for(pp[2]=0;pp[2]<nbin[2];++pp[2]){
- ofile.printf(fmt.c_str(),mygrid->getGridElement( pp, 0 ) );
+ ofile.printf(fmt.c_str(), getFunctionValue(pp) );
if(pp[2]%6==5) ofile.printf("\n");
}
ofile.printf("\n");
@@ -90,8 +89,6 @@ void PrintCube::performOperationsWithGrid( const bool& from_update ){
}
ofile.close();
- // Clear the grid ready for next time
- if( from_update ) mygrid->reset();
}
}
diff --git a/src/gridtools/PrintGrid.cpp b/src/gridtools/PrintGrid.cpp
index 861e45879a0fe3b6c517845acdbd3a0b95dc96ac..3bb6c1bedfa50e1761969f10b3d5f87fd48390aa 100644
--- a/src/gridtools/PrintGrid.cpp
+++ b/src/gridtools/PrintGrid.cpp
@@ -21,6 +21,8 @@
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#include "ActionWithInputGrid.h"
#include "core/ActionRegister.h"
+#include "GridFunction.h"
+#include "AverageOnGrid.h"
#include "tools/IFile.h"
#include "tools/OFile.h"
@@ -29,6 +31,7 @@ namespace gridtools {
class PrintGrid : public ActionWithInputGrid {
private:
+ bool printav;
std::string fmt, filename;
public:
static void registerKeywords( Keywords& keys );
@@ -47,19 +50,31 @@ void PrintGrid::registerKeywords( Keywords& keys ){
ActionWithInputGrid::registerKeywords( keys );
keys.add("compulsory","FILE","density","the file on which to write the grid.");
keys.add("optional","FMT","the format that should be used to output real numbers");
+ keys.addFlag("PRINT_AVERAGE",false,"if your input is a \\ref MULTICOLVARDENS output the average in the grid file. This option can only be used with USE_ALL_DATA/NOMEMORY");
}
PrintGrid::PrintGrid(const ActionOptions&ao):
Action(ao),
ActionWithInputGrid(ao),
+printav(false),
fmt("%f")
{
- // This ensures that restarting of grids works with NOMEMORY
+ // This ensures that restarting of grids works with memory
mygrid->foundprint=true;
+ GridFunction* mygf = dynamic_cast<GridFunction*> ( mygrid );
+ if( mygf ){
+ ActionWithInputGrid* ming = dynamic_cast<ActionWithInputGrid*>( mygf->getAction() );
+ plumed_assert( ming ); (ming->mygrid)->foundprint=true;
+ }
+ AverageOnGrid* myav = dynamic_cast<AverageOnGrid*>( mygrid );
+ if( myav ){
+ parseFlag("PRINT_AVERAGE",printav);
+ if( printav && !mygrid->nomemory && !single_run ) error("cannot use PRINT_AVERAGE flag if you are outputting with a stride");
+ }
+
parse("FMT",fmt); fmt=" "+fmt; parse("FILE",filename);
if(filename.length()==0) error("name out output file was not specified");
log.printf(" outputting grid to file named %s with format %s \n",filename.c_str(), fmt.c_str() );
-
checkRead();
}
@@ -68,6 +83,7 @@ void PrintGrid::performOperationsWithGrid( const bool& from_update ){
// Read in the old grid and ensure that it is considered
if( from_update && !mygrid->nomemory ){
+ if( mygrid->wasreset() ) error("grid must be printed in action immediately after it is calculated");
IFile oldf; oldf.link(*this);
if( oldf.FileExist(filename) ){
oldf.open(filename);
@@ -104,15 +120,20 @@ void PrintGrid::performOperationsWithGrid( const bool& from_update ){
// Retrieve and print the grid coordinates
mygrid->getGridPointCoordinates(i, xx );
for(unsigned j=0;j<mygrid->getDimension();++j){ ofile.fmtField(fmt); ofile.printField(mygrid->getComponentName(j),xx[j]); }
- for(unsigned j=0;j<mygrid->getNumberOfQuantities();++j){
- ofile.fmtField(fmt); ofile.printField(mygrid->arg_names[mygrid->dimension+j], mygrid->getGridElement( i, j ) );
+ if( printav ){
+ unsigned nnorm=mygrid->dimension+1; if( mygrid->noderiv ) nnorm=1;
+ for(unsigned j=0;j<mygrid->getNumberOfQuantities()-nnorm;++j){
+ ofile.fmtField(fmt); ofile.printField(mygrid->arg_names[mygrid->dimension+j], mygrid->getGridElement( i, j ) );
+ }
+ } else {
+ for(unsigned j=0;j<mygrid->getNumberOfQuantities();++j){
+ ofile.fmtField(fmt); ofile.printField(mygrid->arg_names[mygrid->dimension+j], mygrid->getGridElementForPrint( i, j ) );
+ }
}
ofile.printField();
}
ofile.close();
- // Clear the grid ready for next time
- if( from_update ) mygrid->reset();
}
void PrintGrid::readGridFile( IFile& ifile ){
@@ -125,7 +146,7 @@ void PrintGrid::readGridFile( IFile& ifile ){
if( min!=mygrid->str_max[i] ) error("maximum of grid in restart file does not match stored minimum");
ifile.scanField("periodic_" + mygrid->arg_names[i], min );
if( mygrid->pbc[i] && min!="true" ) error("periodicity of grid in restart file does not match stored periodicity");
- else if( mygrid->pbc[i] && min!="false" ) error("periodicity of grid in restart file does not match stored periodicity");
+ else if( !mygrid->pbc[i] && min!="false" ) error("periodicity of grid in restart file does not match stored periodicity");
ifile.scanField("nbins_" + mygrid->arg_names[i], nb );
if( mygrid->pbc[i] && nb!=mygrid->nbin[i] ) error("number of bins in restart file does not match stored number of bins");
else if( !mygrid->pbc[i] && (nb+1)!=mygrid->nbin[i] ) error("number of bins in restart file does not match stored number of bins");
@@ -157,6 +178,11 @@ void PrintGrid::readGridFile( IFile& ifile ){
ifile.scanField();
}
mygrid->incorporateRestartDataIntoGrid( old_norm, indata );
+ GridFunction* mygf = dynamic_cast<GridFunction*> ( mygrid );
+ if( mygf ){
+ ActionWithInputGrid* ming=dynamic_cast<ActionWithInputGrid*>( mygrid->getAction() );
+ plumed_assert( ming ); mygrid->reset(); ming->performOperationsWithGrid( true );
+ }
}
}
diff --git a/src/multicolvar/MultiColvarDensity.cpp b/src/multicolvar/MultiColvarDensity.cpp
index 91a6839d81052052072b98077c706658219417ea..8b4b6f713d8e094a4ada31aed6b4d16a3418c87a 100644
--- a/src/multicolvar/MultiColvarDensity.cpp
+++ b/src/multicolvar/MultiColvarDensity.cpp
@@ -34,6 +34,7 @@
#include "tools/KernelFunctions.h"
#include "vesselbase/ActionWithInputVessel.h"
#include "gridtools/HistogramOnGrid.h"
+#include "gridtools/AverageOnGrid.h"
#include "vesselbase/StoreDataVessel.h"
using namespace std;
@@ -99,9 +100,9 @@ class MultiColvarDensity :
public vesselbase::ActionWithInputVessel
{
std::string kerneltype;
- bool fractional;
+ bool nomemory, fractional, single_run;
unsigned rstride;
- MultiColvarBase* mycolv;
+ MultiColvarBase* mycolv;
std::vector<unsigned> nbins;
std::vector<double> gspacing;
std::vector<bool> confined;
@@ -118,6 +119,7 @@ public:
void calculateNumericalDerivatives( ActionWithValue* a=NULL ){ plumed_error(); }
bool isPeriodic(){ return false; }
unsigned getNumberOfDerivatives(){ return 0; }
+ void setAnalysisStride( const bool& use_all, const unsigned& astride ){ single_run=use_all; }
void performTask( const unsigned& , const unsigned& , MultiValue& ) const ;
void apply(){}
void update();
@@ -164,7 +166,8 @@ MultiColvarDensity::MultiColvarDensity(const ActionOptions&ao):
ActionPilot(ao),
ActionAtomistic(ao),
ActionWithVessel(ao),
- ActionWithInputVessel(ao)
+ ActionWithInputVessel(ao),
+ single_run(true)
{
std::vector<AtomNumber> atom;
@@ -256,18 +259,20 @@ MultiColvarDensity::MultiColvarDensity(const ActionOptions&ao):
else if( directions[i]==1 ) vstring+=",y";
else if( directions[i]==2 ) vstring+=",z";
}
- bool nomemory; parseFlag("NOMEMORY",nomemory);
+ parseFlag("NOMEMORY",nomemory);
if( nomemory ) vstring += " NOMEMORY";
bool sumflag; parseFlag("UNORMALIZED",sumflag);
- if( mycolv->isDensity() && sumflag ) error("input is a DENSITY so the UNORMALIZED flag makes no sense");
- if( !mycolv->isDensity() && !sumflag ) vstring += " AVERAGE";
+ if( sumflag ) vstring += " UNORMALIZED";
// Create a task list
for(unsigned i=0;i<mycolv->getFullNumberOfTasks();++i) addTaskToList(i);
vesselbase::VesselOptions da("mygrid","",-1,vstring,this);
- Keywords keys; gridtools::HistogramOnGrid::registerKeywords( keys );
+ Keywords keys; gridtools::AverageOnGrid::registerKeywords( keys );
vesselbase::VesselOptions dar( da, keys );
- mygrid = new gridtools::HistogramOnGrid(dar); addVessel( mygrid );
+ if( mycolv->isDensity() ){
+ mygrid = new gridtools::HistogramOnGrid(dar); mygrid->setNorm(0);
+ } else mygrid = new gridtools::AverageOnGrid(dar);
+ addVessel( mygrid );
// Enusre units for cube files are set correctly
if( !fractional ){
@@ -285,6 +290,8 @@ unsigned MultiColvarDensity::getNumberOfQuantities() const {
}
void MultiColvarDensity::update(){
+ if( !single_run && getStep()==0 ) return;
+
if( mygrid->wasreset() ){
std::vector<double> min(directions.size()), max(directions.size());
std::vector<std::string> gmin(directions.size()), gmax(directions.size());;
@@ -318,6 +325,7 @@ void MultiColvarDensity::update(){
lockContributors();
// Now perform All Tasks
origin = getPosition(0);
+ if( mycolv->isDensity() ) mygrid->setNorm( 1. + mygrid->getNorm() );
runAllTasks();
}
@@ -326,8 +334,7 @@ void MultiColvarDensity::performTask( const unsigned& tindex, const unsigned& cu
Vector fpos, apos = pbcDistance( origin, mycolv->getCentralAtomPos( mycolv->getActiveTask(current) ) );
if( fractional ){ fpos = getPbc().realToScaled( apos ); } else { fpos=apos; }
- myvals.setValue( 0, cvals[0] );
- for(unsigned j=0;j<directions.size();++j) myvals.setValue( 1+j, fpos[ directions[j] ] );
+ myvals.setValue( 0, cvals[0] ); for(unsigned j=0;j<directions.size();++j) myvals.setValue( 1+j, fpos[ directions[j] ] );
myvals.setValue( 1+directions.size(), cvals[1] );
}