diff --git a/regtest/adjmat/rt-dfg-wcsurf/gas-one.xyz b/regtest/adjmat/rt-dfg-wcsurf/gas-one.xyz
index efb861494cc81783ae44682f976495da64dcd484..fe7ad7b495e5f3be8d92a1f8f2e63462d7d13aa3 100644
--- a/regtest/adjmat/rt-dfg-wcsurf/gas-one.xyz
+++ b/regtest/adjmat/rt-dfg-wcsurf/gas-one.xyz
@@ -512,3 +512,517 @@
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+ Ar 56.410004 82.660004 56.560001
+ Ar 76.099998 71.770004 60.290001
+ Ar 68.730003 81.110001 56.520004
+ Ar 83.390007 93.150009 49.900002
+ Ar 78.490005 80.849998 59.410004
+ Ar 101.600006 52.940002 35.970001
+ Ar 80.919998 40.810005 75.390007
+ Ar 64.180000 79.910004 62.540001
+ Ar 56.320004 92.830002 56.860004
+ Ar 65.910004 69.810005 62.880001
+ Ar 75.760002 84.560005 60.090004
+ Ar 67.340004 74.610001 68.590004
+ Ar 58.890003 2.050000 19.370001
+ Ar 79.830002 1.240000 2.200000
+ Ar 69.110001 77.139999 57.920002
+ Ar 70.900002 75.050003 53.370003
+ Ar 71.660004 97.660004 49.770004
+ Ar 33.350002 57.490002 52.950001
+ Ar 75.150002 75.270004 47.190002
+ Ar 73.639999 74.630005 43.270000
+ Ar 68.470001 95.180008 59.500004
+ Ar 58.020000 78.440002 66.670006
+ Ar 68.290009 81.559998 60.000004
+ Ar 78.040001 95.180008 56.440002
+ Ar 40.320000 60.070004 15.180001
diff --git a/regtest/adjmat/rt-dfg-wcsurf/plumed.dat b/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
index 9abd40b6888f64504d0c405084937a851cf76a1a..2afb7a9fd015eb492f5f408a81c615ecc27aad71 100644
--- a/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
+++ b/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
@@ -22,6 +22,6 @@ DUMPMULTICOLVAR DATA=trans1 ORIGIN=cent FILE=multicolvar.xyz UNITS=A
dens: MULTICOLVARDENS DATA=trans1 ORIGIN=cent DIR=xyz NBINS=30,30,30 BANDWIDTH=2.0,2.0,2.0
#
# Print the cube and find a contour
-PRINT_CUBE GRID=dens USE_ALL_DATA FILE=dens.cube
-FIND_SPHERICAL_CONTOUR GRID=dens CONTOUR=0.85 USE_ALL_DATA INNER_RADIUS=10.0 OUTER_RADIUS=40.0 FILE=mysurface.xyz UNITS=A PRECISION=4 NPOINTS=100
+DUMPCUBE GRID=dens FILE=dens.cube
+FIND_SPHERICAL_CONTOUR GRID=dens CONTOUR=0.85 INNER_RADIUS=10.0 OUTER_RADIUS=40.0 FILE=mysurface.xyz UNITS=A PRECISION=4 NPOINTS=100
# FIND_CONTOUR GRID=dens CONTOUR=250.0 USE_ALL_DATA FILE=surface.xyz PRECISION=4 UNITS=A
diff --git a/regtest/crystallization/rt-wcsurface/atoms.xyz.reference b/regtest/crystallization/rt-wcsurface/atoms.xyz.reference
deleted file mode 100644
index 02455610732c7f5383f668d8605f8ac9b8e7802e..0000000000000000000000000000000000000000
--- a/regtest/crystallization/rt-wcsurface/atoms.xyz.reference
+++ /dev/null
@@ -1,5186 +0,0 @@
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diff --git a/regtest/crystallization/rt-wcsurface/plumed.dat b/regtest/crystallization/rt-wcsurface/plumed.dat
index fec352007f15935b8f25f1c0f2aa5b5b4858e3e6..00cf1fdeb8325c94c7f5389b6621205e17493c03 100644
--- a/regtest/crystallization/rt-wcsurface/plumed.dat
+++ b/regtest/crystallization/rt-wcsurface/plumed.dat
@@ -5,5 +5,5 @@ 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 USE_ALL_DATA FILE=dens.cube FMT=%8.4f
-FIND_CONTOUR GRID=dens USE_ALL_DATA CONTOUR=0.42 FILE=surface.xyz PRECISION=4
+DUMPCUBE GRID=dens FILE=dens.cube FMT=%8.4f
+FIND_CONTOUR GRID=dens CONTOUR=0.42 FILE=surface.xyz PRECISION=4
diff --git a/regtest/crystallization/rt-wcsurface/traj-1frame.xyz b/regtest/crystallization/rt-wcsurface/traj-1frame.xyz
old mode 100755
new mode 100644
index b96d24643385a225ed30af120faa0c128a7ccf5c..24924ceba585235e302862c6abae1fa7ed61bf3b
--- a/regtest/crystallization/rt-wcsurface/traj-1frame.xyz
+++ b/regtest/crystallization/rt-wcsurface/traj-1frame.xyz
@@ -5184,3 +5184,5189 @@
X 5.805680 6.821150 13.837560
X 6.487490 5.917950 13.983320
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diff --git a/regtest/crystallization/rt-wcsurface2/plumed.dat b/regtest/crystallization/rt-wcsurface2/plumed.dat
index 12e21ec32aefa5affd3f13a86bb9cf78edb90c41..0f0dffb01de36bc4e44310f721abe1ff5823512d 100644
--- a/regtest/crystallization/rt-wcsurface2/plumed.dat
+++ b/regtest/crystallization/rt-wcsurface2/plumed.dat
@@ -2,6 +2,6 @@ UNITS NATURAL
fcc: FCCUBIC SPECIES=1-5184 SWITCH={CUBIC D_0=1.2 D_MAX=1.5} ALPHA=27
-dens2: MULTICOLVARDENS DATA=fcc ORIGIN=1 DIR=xyz NBINS=14,14,50 ZREDUCED ZLOWER=6.0 ZUPPER=11.0 BANDWIDTH=1.0,1.0,1.0 NOMEMORY
+dens2: MULTICOLVARDENS DATA=fcc ORIGIN=1 DIR=xyz NBINS=14,14,50 ZREDUCED ZLOWER=6.0 ZUPPER=11.0 BANDWIDTH=1.0,1.0,1.0 CLEAR=1
ss2: FIND_CONTOUR_SURFACE GRID=dens2 CONTOUR=0.42 SEARCHDIR=z STRIDE=1 BUFFER=1
-PRINT_GRID GRID=ss2 FILE=contour2.dat FMT=%8.4f STRIDE=1
+DUMPGRID GRID=ss2 FILE=contour2.dat FMT=%8.4f STRIDE=1
diff --git a/regtest/multicolvar/rt-dens-average/dens1.reference b/regtest/multicolvar/rt-dens-average/dens1.reference
index 26fa093cb9ce5bc44b042102df75f24539263e8a..c911e40c96fb4abff1fbe101d9fa75b2c09b8bd7 100644
--- a/regtest/multicolvar/rt-dens-average/dens1.reference
+++ b/regtest/multicolvar/rt-dens-average/dens1.reference
@@ -41,13 +41,13 @@
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
+ 1.2000 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
diff --git a/regtest/multicolvar/rt-dens-average/dens5.reference b/regtest/multicolvar/rt-dens-average/dens5.reference
index cbbb757d079c79ec25b383385726b0035486d365..c911e40c96fb4abff1fbe101d9fa75b2c09b8bd7 100644
--- a/regtest/multicolvar/rt-dens-average/dens5.reference
+++ b/regtest/multicolvar/rt-dens-average/dens5.reference
@@ -21,23 +21,23 @@
-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
+ -0.8000 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
diff --git a/regtest/multicolvar/rt-dens-average/dens5a.reference b/regtest/multicolvar/rt-dens-average/dens5a.reference
index 1bffe7fe88976648b9fbf7c48d291c0d0768ef9b..14302edea96a295815189c927a821c881f6a1f4d 100644
--- a/regtest/multicolvar/rt-dens-average/dens5a.reference
+++ b/regtest/multicolvar/rt-dens-average/dens5a.reference
@@ -21,23 +21,23 @@
-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
+ -0.8000 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 2.0000 -0.0000
+ 0.3000 2.0000 0.0000
+ 0.4000 2.0000 0.0000
+ 0.5000 2.0000 -0.0000
+ 0.6000 2.0000 0.0000
+ 0.7000 2.0000 0.0000
+ 0.8000 2.0000 0.0000
0.9000 2.0000 -0.0000
1.0000 2.0000 0.0000
1.1000 2.0000 0.0000
diff --git a/regtest/multicolvar/rt-dens-average/interpol.reference b/regtest/multicolvar/rt-dens-average/interpol.reference
index ffd401aae02b0ece43e5d34cb8f7d2245db5e100..75d4ea44976e380583a4f025914da5315d1a5a90 100644
--- a/regtest/multicolvar/rt-dens-average/interpol.reference
+++ b/regtest/multicolvar/rt-dens-average/interpol.reference
@@ -37,41 +37,41 @@
-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
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- -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
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- -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
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+ 0.2000 2.0000 -0.0000
+ 0.2500 2.0000 0.0000
+ 0.3000 2.0000 0.0000
+ 0.3500 2.0000 0.0000
+ 0.4000 2.0000 0.0000
+ 0.4500 2.0000 0.0000
+ 0.5000 2.0000 -0.0000
+ 0.5500 2.0000 0.0000
+ 0.6000 2.0000 0.0000
+ 0.6500 2.0000 0.0000
+ 0.7000 2.0000 0.0000
+ 0.7500 2.0000 -0.0000
+ 0.8000 2.0000 0.0000
+ 0.8500 2.0000 0.0000
0.9000 2.0000 -0.0000
0.9500 2.0000 0.0000
1.0000 2.0000 0.0000
diff --git a/regtest/multicolvar/rt-dens-average/plumed.dat b/regtest/multicolvar/rt-dens-average/plumed.dat
index 568229791a71872008991c3bba37309e60592c2a..371be5092fcb6253101fe565d78175d7dcec8824 100644
--- a/regtest/multicolvar/rt-dens-average/plumed.dat
+++ b/regtest/multicolvar/rt-dens-average/plumed.dat
@@ -2,27 +2,23 @@ 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
+# Print the average (whole trajectory) density with a stride of one
dens1: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 BANDWIDTH=0.2
-PRINT_GRID GRID=dens1 STRIDE=1 FILE=dens1 FMT=%8.4f
-
+DUMPGRID 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
-
+DUMPGRID GRID=dens1 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
+DUMPGRID GRID=dens1 FILE=dens5 FMT=%8.4f
+DUMPGRID GRID=dens1 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
+dens1b: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 CLEAR=1 BANDWIDTH=0.2
+DUMPGRID GRID=dens1b STRIDE=1 FILE=dens1b FMT=%8.4f
+DUMPGRID 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
+interpol: INTERPOLATE_GRID GRID=dens1 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
+DUMPGRID GRID=fine FILE=fine_grid PRINT_AVERAGE FMT=%8.4f
+DUMPGRID GRID=interpol FILE=interpol FMT=%8.4f
diff --git a/regtest/multicolvar/rt-dens/dens2.reference b/regtest/multicolvar/rt-dens/dens2.reference
index 03ccd543d23be7b53ad948287fd5f4602a24d10f..6ce16c56046ed07877eb088a8690a87a2afff37e 100644
--- a/regtest/multicolvar/rt-dens/dens2.reference
+++ b/regtest/multicolvar/rt-dens/dens2.reference
@@ -1,5 +1,5 @@
#! FIELDS x .dens d.dens_x
-#! SET normalisation 2.0000
+#! SET normalisation 4.0000
#! SET min_x -2.5
#! SET max_x 2.5
#! SET nbins_x 50
@@ -18,9 +18,9 @@
-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
+ -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
@@ -38,9 +38,9 @@
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
+ 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
diff --git a/regtest/multicolvar/rt-dens/dens5.reference b/regtest/multicolvar/rt-dens/dens5.reference
deleted file mode 100644
index e7fbce3a27120a45c1a291b882ad34200a6217b8..0000000000000000000000000000000000000000
--- a/regtest/multicolvar/rt-dens/dens5.reference
+++ /dev/null
@@ -1,56 +0,0 @@
-#! 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
index f39b87868279d728b88a89491032f657ec238438..80c4d83fe25d719f61cd21e2fffa7e37658bf8f6 100644
--- a/regtest/multicolvar/rt-dens/interpol.reference
+++ b/regtest/multicolvar/rt-dens/interpol.reference
@@ -1,106 +1,106 @@
#! FIELDS x interpol dinterpol_x
-#! SET normalisation 5.0000
+#! SET normalisation 4.0000
#! 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
+ -2.5000 0.0000 0.0002
+ -2.4500 0.0000 0.0016
+ -2.4000 0.0003 0.0134
+ -2.3500 0.0017 0.0747
+ -2.3000 0.0111 0.3324
+ -2.2500 0.0434 1.1005
+ -2.2000 0.1350 2.6995
+ -2.1500 0.3281 4.8620
+ -2.1000 0.6049 6.0493
+ -2.0500 0.8768 4.3741
+ -2.0000 0.9974 0.0000
+ -1.9500 0.8768 -4.3741
+ -1.9000 0.6049 -6.0493
+ -1.8500 0.3281 -4.8620
+ -1.8000 0.1350 -2.6995
+ -1.7500 0.0434 -1.1005
+ -1.7000 0.0111 -0.3324
+ -1.6500 0.0014 -0.0831
-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
+ -1.5000 0.0000 0.0002
+ -1.4500 0.0000 0.0016
+ -1.4000 0.0003 0.0134
+ -1.3500 0.0017 0.0747
+ -1.3000 0.0111 0.3324
+ -1.2500 0.0434 1.1005
+ -1.2000 0.1350 2.6995
+ -1.1500 0.3281 4.8620
+ -1.1000 0.6049 6.0493
+ -1.0500 0.8768 4.3741
+ -1.0000 0.9974 0.0000
+ -0.9500 0.8768 -4.3741
+ -0.9000 0.6049 -6.0493
+ -0.8500 0.3281 -4.8620
+ -0.8000 0.1350 -2.6995
+ -0.7500 0.0434 -1.1005
+ -0.7000 0.0111 -0.3324
+ -0.6500 0.0014 -0.0831
-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
+ -0.4500 0.0000 0.0000
+ -0.4000 0.0000 0.0000
+ -0.3500 0.0000 0.0000
+ -0.3000 0.0000 0.0000
+ -0.2500 0.0000 0.0000
+ -0.2000 0.0000 0.0000
+ -0.1500 0.0000 0.0000
+ -0.1000 0.0000 0.0000
+ -0.0500 0.0000 0.0000
+ 0.0000 0.0000 0.0000
+ 0.0500 0.0000 0.0000
+ 0.1000 0.0000 0.0000
+ 0.1500 0.0000 0.0000
+ 0.2000 0.0000 0.0000
+ 0.2500 0.0000 0.0000
+ 0.3000 0.0000 0.0000
+ 0.3500 0.0000 0.0000
+ 0.4000 0.0000 0.0000
+ 0.4500 0.0000 0.0000
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
+ 0.5500 0.0000 0.0017
+ 0.6000 0.0003 0.0134
+ 0.6500 0.0017 0.0747
+ 0.7000 0.0111 0.3324
+ 0.7500 0.0434 1.1005
+ 0.8000 0.1350 2.6995
+ 0.8500 0.3281 4.8620
+ 0.9000 0.6049 6.0493
+ 0.9500 0.8768 4.3741
+ 1.0000 0.9974 0.0000
+ 1.0500 0.8768 -4.3741
+ 1.1000 0.6049 -6.0493
+ 1.1500 0.3281 -4.8620
+ 1.2000 0.1350 -2.6995
+ 1.2500 0.0434 -1.1005
+ 1.3000 0.0111 -0.3324
+ 1.3500 0.0017 -0.0747
+ 1.4000 0.0003 -0.0134
+ 1.4500 0.0000 -0.0017
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
+ 1.5500 -0.0000 0.0017
+ 1.6000 0.0003 0.0134
+ 1.6500 0.0017 0.0747
+ 1.7000 0.0111 0.3324
+ 1.7500 0.0434 1.1005
+ 1.8000 0.1350 2.6995
+ 1.8500 0.3281 4.8620
+ 1.9000 0.6049 6.0493
+ 1.9500 0.8768 4.3741
+ 2.0000 0.9974 0.0000
+ 2.0500 0.8768 -4.3741
+ 2.1000 0.6049 -6.0493
+ 2.1500 0.3281 -4.8620
+ 2.2000 0.1350 -2.6995
+ 2.2500 0.0434 -1.1005
+ 2.3000 0.0111 -0.3324
+ 2.3500 0.0017 -0.0747
+ 2.4000 0.0003 -0.0134
+ 2.4500 -0.0000 -0.0017
diff --git a/regtest/multicolvar/rt-dens/plumed.dat b/regtest/multicolvar/rt-dens/plumed.dat
index 1a29a3ef60f0c844f6b40b823e9362ff3bb94316..b4094dd1e78ee8800f297fd69a851f20ee14a5fc 100644
--- a/regtest/multicolvar/rt-dens/plumed.dat
+++ b/regtest/multicolvar/rt-dens/plumed.dat
@@ -4,23 +4,17 @@ 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
+DUMPGRID GRID=dens2 STRIDE=2 FILE=dens2 FMT=%8.4f
+# Print the average density (whole trajectory - 0th frame)
+DUMPGRID GRID=dens2 FILE=dens4 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
-
+dens2b: MULTICOLVARDENS DATA=dens ORIGIN=1 DIR=x NBINS=50 CLEAR=2 BANDWIDTH=0.1
+DUMPGRID 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
+interpol: INTERPOLATE_GRID GRID=dens2 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
+DUMPGRID GRID=fine FILE=fine_grid FMT=%8.4f
+DUMPGRID GRID=interpol FILE=interpol FMT=%8.4f
diff --git a/src/core/ActionPilot.cpp b/src/core/ActionPilot.cpp
index 4d2fdf15308ae5515e649a5d7bdef582619763c9..57e7173548d58370949d500676312af474c85c4e 100644
--- a/src/core/ActionPilot.cpp
+++ b/src/core/ActionPilot.cpp
@@ -36,7 +36,8 @@ stride(1)
}
bool ActionPilot::onStep()const{
- return getStep()%stride==0;
+ if( stride>0 ) return getStep()%stride==0;
+ return false;
}
int ActionPilot::getStride()const{
diff --git a/src/gridtools/ActionWithInputGrid.cpp b/src/gridtools/ActionWithInputGrid.cpp
index a972fc44a1ae551349c1ed9122b496eb479374b1..1114d761727afd8b17d0e3c5743ab598c07853d7 100644
--- a/src/gridtools/ActionWithInputGrid.cpp
+++ b/src/gridtools/ActionWithInputGrid.cpp
@@ -31,16 +31,14 @@ void ActionWithInputGrid::registerKeywords( Keywords& keys ){
ActionPilot::registerKeywords( 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("compulsory","STRIDE","0","the frequency with which to output the grid. Default of zero means analyse all data");
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");
}
ActionWithInputGrid::ActionWithInputGrid(const ActionOptions&ao):
Action(ao),
ActionPilot(ao),
ActionWithVessel(ao),
-single_run(true),
mygrid(NULL)
{
std::string mlab; parse("GRID",mlab);
@@ -50,9 +48,9 @@ mygrid(NULL)
ActionPilot* ap=dynamic_cast<ActionPilot*>( mves );
if( ap ){
- if( getStride()%ap->getStride()!=0 ) error("mismatch between strides in " + ap->getLabel() + " and " + getLabel() );
+ // This is perhaps necessary check what happens if Print is called between kernel adding GAT
+ if( getStride()>0 && getStride()%ap->getStride()!=0 ) error("mismatch between strides in " + ap->getLabel() + " and " + getLabel() );
}
-
for(unsigned i=0;i<mves->getNumberOfVessels();++i){
mygrid=dynamic_cast<GridVessel*>( mves->getPntrToVessel(i) );
if( mygrid ) break;
@@ -68,27 +66,12 @@ mygrid(NULL)
}
log.printf(" using %uth 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 ){
- mves->setAnalysisStride( false, getStride() );
- log.printf(" outputting every %u steps \n", getStride() );
- } else {
- log.printf(" outputting at end of calculation\n");
- }
- }
-}
-
-void ActionWithInputGrid::setAnalysisStride( const bool& use_all, const unsigned& astride ){
- single_run=use_all; mves->setAnalysisStride( use_all, astride );
- if( !single_run ) setStride( astride );
+ if( getStride()>0 ) log.printf(" outputting every %u steps \n", getStride() );
}
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->nomemory && !mygrid->foundprint ) error("an additional PRINT_GRID action is required before this action so grid is restarted correctly");
+ if( getStep()==0 ) return;
if( checkAllActive() ){
for(unsigned i=0;i<mygrid->getNumberOfPoints();++i){
@@ -96,12 +79,10 @@ void ActionWithInputGrid::update(){
}
}
performOperationsWithGrid( true );
- // Get the grid ready for next time
- mygrid->reset();
}
void ActionWithInputGrid::runFinalJobs(){
- if( !single_run ) return ;
+ if( getStride()>0 ) return;
performOperationsWithGrid( false );
}
diff --git a/src/gridtools/ActionWithInputGrid.h b/src/gridtools/ActionWithInputGrid.h
index 93fa671c5aac8b96243a12de5a17dfec9d4ccc3b..1a5abc4862cba8015f463c4f56b6b52375138900 100644
--- a/src/gridtools/ActionWithInputGrid.h
+++ b/src/gridtools/ActionWithInputGrid.h
@@ -33,12 +33,11 @@ public ActionPilot,
public vesselbase::ActionWithVessel
{
friend class GridFunction;
-friend class PrintGrid;
+friend class DumpGrid;
private:
unsigned mycomp;
vesselbase::ActionWithVessel* mves;
protected:
- bool single_run;
GridVessel* mygrid;
double getFunctionValue( const unsigned& ipoint ) const ;
double getFunctionValue( const std::vector<unsigned>& ip ) const ;
@@ -52,8 +51,6 @@ public:
void runFinalJobs();
virtual bool checkAllActive() const { return true; }
virtual void performOperationsWithGrid( const bool& from_update )=0;
- void setAnalysisStride( const bool& use_all, const unsigned& astride );
- virtual bool isGridPrint() const { return false; }
virtual void invertTask( const std::vector<double>& indata, std::vector<double>& outdata );
};
diff --git a/src/gridtools/ConvertToFES.cpp b/src/gridtools/ConvertToFES.cpp
index 05511a2a96a9b592745d72c7d394ed88a4fa09d7..ff1ffca8c326df1c1d0edbd7aea297770a740b41 100644
--- a/src/gridtools/ConvertToFES.cpp
+++ b/src/gridtools/ConvertToFES.cpp
@@ -57,7 +57,6 @@ PLUMED_REGISTER_ACTION(ConvertToFES,"CONVERT_TO_FES")
void ConvertToFES::registerKeywords( Keywords& keys ){
ActionWithInputGrid::registerKeywords( keys );
keys.add("optional","TEMP","the temperature at which you are operating");
- keys.reset_style("STRIDE","hidden"); keys.remove("USE_ALL_DATA");
}
ConvertToFES::ConvertToFES(const ActionOptions&ao):
diff --git a/src/gridtools/PrintCube.cpp b/src/gridtools/DumpCube.cpp
similarity index 90%
rename from src/gridtools/PrintCube.cpp
rename to src/gridtools/DumpCube.cpp
index fc296402ab6e7aa1ce060f24474331693b750c1b..044c40c6260cbb17ddc46d76c723f6aaeff6764e 100644
--- a/src/gridtools/PrintCube.cpp
+++ b/src/gridtools/DumpCube.cpp
@@ -23,7 +23,7 @@
#include "ActionWithInputGrid.h"
#include "tools/OFile.h"
-//+PLUMEDOC GRIDANALYSIS PRINT_CUBE
+//+PLUMEDOC GRIDANALYSIS DUMPCUBE
/*
Output a three dimensional grid using the Gaussian cube file format.
@@ -35,27 +35,27 @@ Output a three dimensional grid using the Gaussian cube file format.
namespace PLMD {
namespace gridtools {
-class PrintCube : public ActionWithInputGrid {
+class DumpCube : public ActionWithInputGrid {
private:
std::string fmt, filename;
public:
static void registerKeywords( Keywords& keys );
- explicit PrintCube(const ActionOptions&ao);
+ explicit DumpCube(const ActionOptions&ao);
void performOperationsWithGrid( const bool& from_update );
unsigned getNumberOfDerivatives(){ return 0; }
void performTask( const unsigned& , const unsigned& , MultiValue& ) const {}
bool isPeriodic(){ return false; }
};
-PLUMED_REGISTER_ACTION(PrintCube,"PRINT_CUBE")
+PLUMED_REGISTER_ACTION(DumpCube,"DUMPCUBE")
-void PrintCube::registerKeywords( Keywords& keys ){
+void DumpCube::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");
}
-PrintCube::PrintCube(const ActionOptions&ao):
+DumpCube::DumpCube(const ActionOptions&ao):
Action(ao),
ActionWithInputGrid(ao),
fmt("%f")
@@ -69,8 +69,8 @@ fmt("%f")
checkRead();
}
-void PrintCube::performOperationsWithGrid( const bool& from_update ){
- if( !from_update && !single_run ) return ;
+void DumpCube::performOperationsWithGrid( const bool& from_update ){
+ if( !from_update && getStride()>0 ) return ;
OFile ofile; ofile.link(*this);
if( from_update ) ofile.setBackupString("analysis");
ofile.open( filename );
diff --git a/src/gridtools/PrintGrid.cpp b/src/gridtools/DumpGrid.cpp
similarity index 55%
rename from src/gridtools/PrintGrid.cpp
rename to src/gridtools/DumpGrid.cpp
index 626073f79c223ef46698b6c8b52831ebb8500dfd..0d3c17a0bf8ede5842f90a96b2d99ed0f188aa5c 100644
--- a/src/gridtools/PrintGrid.cpp
+++ b/src/gridtools/DumpGrid.cpp
@@ -29,7 +29,7 @@
namespace PLMD {
namespace gridtools {
-//+PLUMEDOC GRIDANALYSIS MULTICOLVARDENS
+//+PLUMEDOC GRIDANALYSIS DUMPGRID
/*
Output the function on the grid to a file with the PLUMED grid format.
@@ -38,31 +38,29 @@ Output the function on the grid to a file with the PLUMED grid format.
*/
//+ENDPLUMEDOC
-class PrintGrid : public ActionWithInputGrid {
+class DumpGrid : public ActionWithInputGrid {
private:
bool printav;
std::string fmt, filename;
public:
static void registerKeywords( Keywords& keys );
- explicit PrintGrid(const ActionOptions&ao);
+ explicit DumpGrid(const ActionOptions&ao);
void performOperationsWithGrid( const bool& from_update );
unsigned getNumberOfDerivatives(){ return 0; }
void performTask( const unsigned& , const unsigned& , MultiValue& ) const {}
bool isPeriodic(){ return false; }
- bool isGridPrint() const { return true; }
- void readGridFile( IFile& ifile );
};
-PLUMED_REGISTER_ACTION(PrintGrid,"PRINT_GRID")
+PLUMED_REGISTER_ACTION(DumpGrid,"DUMPGRID")
-void PrintGrid::registerKeywords( Keywords& keys ){
+void DumpGrid::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");
+ keys.addFlag("PRINT_AVERAGE",false,"if your input is a \\ref MULTICOLVARDENS output the average in the grid file.");
}
-PrintGrid::PrintGrid(const ActionOptions&ao):
+DumpGrid::DumpGrid(const ActionOptions&ao):
Action(ao),
ActionWithInputGrid(ao),
printav(false),
@@ -78,7 +76,7 @@ fmt("%f")
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");
+ if( printav && !mygrid->nomemory && getStride()>0 ) error("cannot use PRINT_AVERAGE flag if you are outputting with a stride");
}
parse("FMT",fmt); fmt=" "+fmt; parse("FILE",filename);
@@ -87,19 +85,8 @@ fmt("%f")
checkRead();
}
-void PrintGrid::performOperationsWithGrid( const bool& from_update ){
- if( !from_update && !single_run ) return ;
-
- // 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);
- readGridFile( oldf );
- oldf.close();
- }
- }
+void DumpGrid::performOperationsWithGrid( const bool& from_update ){
+ if( !from_update && getStride()>0 ) return ;
OFile ofile; ofile.link(*this);
if ( from_update ) ofile.setBackupString("analysis");
@@ -141,58 +128,8 @@ void PrintGrid::performOperationsWithGrid( const bool& from_update ){
}
ofile.printField();
}
-
ofile.close();
}
-void PrintGrid::readGridFile( IFile& ifile ){
- // First check that everything in the file is as expected
- std::string min; int nb; std::vector<std::string> fieldnames; ifile.scanFieldList( fieldnames );
- for(unsigned i=0;i<mygrid->dimension;++i){
- ifile.scanField("min_" + mygrid->arg_names[i], min );
- if( min!=mygrid->str_min[i] ) error("minimum of grid in restart file does not match stored minimum");
- ifile.scanField("max_" + mygrid->arg_names[i], min );
- 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");
- 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");
- bool found_field=false;
- for(unsigned j=0;j<fieldnames.size();++j){
- if( fieldnames[j]==mygrid->arg_names[i] ){ found_field=true; break; }
- }
- if( !found_field ) error("missing field " + mygrid->arg_names[i] + " in restart file");
- }
- // Check if all the fields we need are there
- for(unsigned i=0;i<mygrid->arg_names.size();++i){
- if( !ifile.FieldExist( mygrid->arg_names[i] ) ) error("an expected field is missing from the input grid");
- }
- // Now we read in the grid
- unsigned np=0; std::vector<double> indata( mygrid->npoints*mygrid->nper ); double f, old_norm;
- while( ifile.scanField(mygrid->arg_names[0],f) ){
- // Read in coordinates
- for(unsigned i=1;i<mygrid->dimension;++i) ifile.scanField(mygrid->arg_names[i],f);
- // Read header
- ifile.scanField("normalisation", old_norm );
- for(unsigned i=0;i<mygrid->dimension;++i){
- ifile.scanField("min_" + mygrid->arg_names[i], min );
- ifile.scanField("max_" + mygrid->arg_names[i], min );
- ifile.scanField("periodic_" + mygrid->arg_names[i], min );
- ifile.scanField("nbins_" + mygrid->arg_names[i], nb );
- }
- // Now read data of interest
- for(unsigned i=mygrid->dimension;i<mygrid->arg_names.size();++i){ ifile.scanField(mygrid->arg_names[i],indata[np]); np++; }
- 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/gridtools/GridFunction.cpp b/src/gridtools/GridFunction.cpp
index d5ce952a50019c8c7b388097c42277fec27bfdfe..21e85193c5066cd20dc3d613773251a31d51b6e2 100644
--- a/src/gridtools/GridFunction.cpp
+++ b/src/gridtools/GridFunction.cpp
@@ -37,13 +37,7 @@ contourfinding(false)
{
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;
- }
// This prevents calculate ballsing stuff up with contour finding
ContourFindingBase* mycont = dynamic_cast<ContourFindingBase*>( getAction() );
if( mycont ) contourfinding = true;
@@ -55,16 +49,5 @@ void GridFunction::calculate( const unsigned& current, MultiValue& myvals, std::
for(unsigned i=0;i<nper;++i) buffer[bufstart + nper*current + i] += myvals.get(i+1);
}
-void GridFunction::incorporateRestartDataIntoGrid( const double& old_norm, std::vector<double>& indata ){
- ActionWithInputGrid* myfunc = dynamic_cast<ActionWithInputGrid*>( getAction() );
- 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 );
- for(unsigned j=0;j<nper;++j) indata[i*nper+j]=pout[j];
- }
- (myfunc->mygrid)->incorporateRestartDataIntoGrid( old_norm, indata );
-}
-
}
}
diff --git a/src/gridtools/GridFunction.h b/src/gridtools/GridFunction.h
index 0ebec74f4512eaf59e6e668f557d9b9353d0ef0a..7fca167994cdd1ca4c5ff99a0709344746c42f91 100644
--- a/src/gridtools/GridFunction.h
+++ b/src/gridtools/GridFunction.h
@@ -36,7 +36,6 @@ public:
explicit GridFunction( const vesselbase::VesselOptions& da );
void calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const ;
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 3925fb797ab000bc5aced516feb2f821b0c47e27..3b8b2b1fdbf79770d5fc83e6f7512646aaa2d6e3 100644
--- a/src/gridtools/GridVessel.cpp
+++ b/src/gridtools/GridVessel.cpp
@@ -80,7 +80,7 @@ void GridVessel::setNoDerivatives(){
void GridVessel::setBounds( const std::vector<std::string>& smin, const std::vector<std::string>& smax,
const std::vector<unsigned>& binsin, const std::vector<double>& spacing ){
plumed_dbg_assert( smin.size()==dimension && smax.size()==dimension );
- plumed_assert( wascleared && spacing.size()==dimension || binsin.size()==dimension );
+ plumed_assert( (spacing.size()==dimension || binsin.size()==dimension) );
npoints=1; bounds_set=true;
stride.resize( dimension ); max.resize( dimension );
@@ -285,8 +285,8 @@ void GridVessel::reset(){
}
void GridVessel::clear(){
- plumed_assert( wascleared );
- norm=0.; data.assign( data.size(), 0.0 );
+ plumed_assert( wasreset() );
+ 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 287a43a9836a0018bcc7f74c3119d8e2e9db3fea..4f240efed1d18a1be89b9c98db89c31267aedcfd 100644
--- a/src/gridtools/GridVessel.h
+++ b/src/gridtools/GridVessel.h
@@ -34,7 +34,7 @@ class GridVessel : public vesselbase::Vessel {
friend class ActionWithInputGrid;
friend class AverageOnGrid;
friend class GridFunction;
-friend class PrintGrid;
+friend class DumpGrid;
private:
/// The grid was recently cleared and bounds can be set
bool wascleared;
@@ -172,8 +172,6 @@ public:
void activateThesePoints( const std::vector<bool>& to_activate );
/// Is this point active
bool inactive( const unsigned& ip ) const ;
-///
- virtual void incorporateRestartDataIntoGrid( const double& old_norm, std::vector<double>& indata ) = 0;
/// Functions for dealing with normalisation constant
void setNorm( const double& snorm );
double getNorm() const ;
diff --git a/src/gridtools/HistogramOnGrid.cpp b/src/gridtools/HistogramOnGrid.cpp
index 7632035c3307ea831274acda592b1c813858e66b..fa471d4761bcd0602a2d3e3be4953fbaf87235c8 100644
--- a/src/gridtools/HistogramOnGrid.cpp
+++ b/src/gridtools/HistogramOnGrid.cpp
@@ -113,12 +113,5 @@ double HistogramOnGrid::getGridElement( const unsigned& ipoint, const unsigned&
return GridVessel::getGridElement( ipoint, jelement ) / norm;
}
-void HistogramOnGrid::incorporateRestartDataIntoGrid( const double& old_norm, std::vector<double>& indata ){
- 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 d90d92374f76c92052d440cc562f714e54049097..06c116e65040a0106acbdcb1873e2dbca84aa7e7 100644
--- a/src/gridtools/HistogramOnGrid.h
+++ b/src/gridtools/HistogramOnGrid.h
@@ -46,7 +46,6 @@ public:
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
index c5abe3c9ee36ed4659b539b93d57970af1f6f720..1dda1cfd3c56c0df7b647c8935c11a0a614c36f7 100644
--- a/src/gridtools/InterpolateGrid.cpp
+++ b/src/gridtools/InterpolateGrid.cpp
@@ -56,7 +56,6 @@ 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)");
}
diff --git a/src/multicolvar/MultiColvarDensity.cpp b/src/multicolvar/MultiColvarDensity.cpp
index 005333bc51cff7e30dba3060756adac4237420d8..59eed448d45f077ec4518318646aac92c52a80e5 100644
--- a/src/multicolvar/MultiColvarDensity.cpp
+++ b/src/multicolvar/MultiColvarDensity.cpp
@@ -100,7 +100,8 @@ class MultiColvarDensity :
public vesselbase::ActionWithInputVessel
{
std::string kerneltype;
- bool nomemory, fractional, single_run;
+ unsigned clearstride;
+ bool fractional;
MultiColvarBase* mycolv;
std::vector<unsigned> nbins;
std::vector<double> gspacing;
@@ -118,7 +119,6 @@ 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();
@@ -142,8 +142,8 @@ void MultiColvarDensity::registerKeywords( Keywords& keys ){
"in plumed plumed can be found in \\ref kernelfunctions.");
keys.addFlag("UNORMALIZED",false,"output the unormalized density on the grid. In other words with this flag \\f$ \\sum_i K(\\mathbf{r}-\\mathbf{r}_i) \\phi_i \\f$ is output");
keys.addFlag("FRACTIONAL",false,"use fractional coordinates on the x-axis");
- keys.addFlag("NOMEMORY",false,"do a block averaging rather than a cumulative average");
keys.addFlag("XREDUCED",false,"limit the calculation of the density/average to a portion of the z-axis only");
+ keys.add("compulsory","CLEAR","0","the frequency with which to clear all the accumulated data. The default value of 0 implies that all the data will be used");
keys.add("optional","XLOWER","this is required if you are using XREDUCED. It specifes the lower bound for the region of the x-axis that for "
"which you are calculating the density/average");
keys.add("optional","XUPPER","this is required if you are using XREDUCED. It specifes the upper bound for the region of the x-axis that for "
@@ -165,8 +165,7 @@ MultiColvarDensity::MultiColvarDensity(const ActionOptions&ao):
ActionPilot(ao),
ActionAtomistic(ao),
ActionWithVessel(ao),
- ActionWithInputVessel(ao),
- single_run(true)
+ ActionWithInputVessel(ao)
{
std::vector<AtomNumber> atom;
@@ -258,8 +257,12 @@ MultiColvarDensity::MultiColvarDensity(const ActionOptions&ao):
else if( directions[i]==1 ) vstring+=",y";
else if( directions[i]==2 ) vstring+=",z";
}
- parseFlag("NOMEMORY",nomemory);
- if( nomemory ) vstring += " NOMEMORY";
+ parse("CLEAR",clearstride);
+ if( clearstride>0 ){
+ if( clearstride%getStride()!=0 ) error("CLEAR parameter must be a multiple of STRIDE");
+ log.printf(" clearing grid every %d steps \n",clearstride);
+ vstring += " NOMEMORY";
+ }
bool sumflag; parseFlag("UNORMALIZED",sumflag);
if( sumflag ) vstring += " UNORMALIZED";
@@ -289,7 +292,8 @@ unsigned MultiColvarDensity::getNumberOfQuantities() const {
}
void MultiColvarDensity::update(){
- if( !single_run && getStep()==0 ) return;
+ if( getStep()==0 || !onStep() ) return;
+ // Set the normalization constant
if( mygrid->wasreset() ){
std::vector<double> min(directions.size()), max(directions.size());
@@ -326,6 +330,8 @@ void MultiColvarDensity::update(){
origin = getPosition(0);
if( mycolv->isDensity() ) mygrid->setNorm( 1. + mygrid->getNorm() );
runAllTasks();
+ // By resetting here we are ensuring that the grid will be cleared at the start of the next step
+ if( clearstride>0 && getStep()%clearstride==0 ) mygrid->reset();
}
void MultiColvarDensity::performTask( const unsigned& tindex, const unsigned& current, MultiValue& myvals ) const {