diff --git a/regtest/crystallization/rt-wcsurface2/Makefile b/regtest/crystallization/rt-wcsurface2/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-wcsurface2/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-wcsurface2/analysis.0.contour2.dat.reference b/regtest/crystallization/rt-wcsurface2/analysis.0.contour2.dat.reference
new file mode 100644
index 0000000000000000000000000000000000000000..bdc34b0f0a9cff8ed7fe2a4959ea65f94595a174
--- /dev/null
+++ b/regtest/crystallization/rt-wcsurface2/analysis.0.contour2.dat.reference
@@ -0,0 +1,219 @@
+#! FIELDS x y ss2
+#! SET normalisation 0.0000
+#! SET min_x -7.27971
+#! SET max_x 7.27971
+#! SET nbins_x 14
+#! SET periodic_x true
+#! SET min_y -7.27971
+#! SET max_y 7.27971
+#! SET nbins_y 14
+#! SET periodic_y true
+ -7.2797 -7.2797 8.0067
+ -6.2398 -7.2797 8.4295
+ -5.1998 -7.2797 8.4156
+ -4.1598 -7.2797 8.4013
+ -3.1199 -7.2797 8.4304
+ -2.0799 -7.2797 8.4980
+ -1.0400 -7.2797 8.6157
+ -0.0000 -7.2797 8.6912
+ 1.0400 -7.2797 8.8643
+ 2.0799 -7.2797 9.0702
+ 3.1199 -7.2797 9.1207
+ 4.1598 -7.2797 8.7223
+ 5.1998 -7.2797 7.8387
+ 6.2398 -7.2797 7.5561
+
+ -7.2797 -6.2398 8.7029
+ -6.2398 -6.2398 9.0283
+ -5.1998 -6.2398 8.8151
+ -4.1598 -6.2398 8.5043
+ -3.1199 -6.2398 8.3185
+ -2.0799 -6.2398 8.4333
+ -1.0400 -6.2398 8.7885
+ -0.0000 -6.2398 9.0348
+ 1.0400 -6.2398 9.0519
+ 2.0799 -6.2398 8.9870
+ 3.1199 -6.2398 8.9708
+ 4.1598 -6.2398 8.8409
+ 5.1998 -6.2398 8.2077
+ 6.2398 -6.2398 8.0263
+
+ -7.2797 -5.1998 9.3832
+ -6.2398 -5.1998 9.4589
+ -5.1998 -5.1998 9.1766
+ -4.1598 -5.1998 8.6829
+ -3.1199 -5.1998 8.3504
+ -2.0799 -5.1998 8.4039
+ -1.0400 -5.1998 8.8044
+ -0.0000 -5.1998 9.2040
+ 1.0400 -5.1998 9.1984
+ 2.0799 -5.1998 8.8839
+ 3.1199 -5.1998 8.7602
+ 4.1598 -5.1998 9.0263
+ 5.1998 -5.1998 9.0123
+ 6.2398 -5.1998 8.9899
+
+ -7.2797 -4.1598 9.0480
+ -6.2398 -4.1598 9.1351
+ -5.1998 -4.1598 9.0700
+ -4.1598 -4.1598 8.7961
+ -3.1199 -4.1598 8.5584
+ -2.0799 -4.1598 8.5834
+ -1.0400 -4.1598 8.8514
+ -0.0000 -4.1598 9.1915
+ 1.0400 -4.1598 9.2142
+ 2.0799 -4.1598 8.8977
+ 3.1199 -4.1598 8.8377
+ 4.1598 -4.1598 9.1401
+ 5.1998 -4.1598 9.1282
+ 6.2398 -4.1598 8.9624
+
+ -7.2797 -3.1199 8.4759
+ -6.2398 -3.1199 8.7010
+ -5.1998 -3.1199 8.9340
+ -4.1598 -3.1199 8.9702
+ -3.1199 -3.1199 8.8874
+ -2.0799 -3.1199 8.8688
+ -1.0400 -3.1199 8.9481
+ -0.0000 -3.1199 9.0317
+ 1.0400 -3.1199 8.9266
+ 2.0799 -3.1199 8.7502
+ 3.1199 -3.1199 8.9339
+ 4.1598 -3.1199 9.1164
+ 5.1998 -3.1199 8.9061
+ 6.2398 -3.1199 8.5547
+
+ -7.2797 -2.0799 8.3923
+ -6.2398 -2.0799 8.9075
+ -5.1998 -2.0799 9.2748
+ -4.1598 -2.0799 9.3004
+ -3.1199 -2.0799 9.2199
+ -2.0799 -2.0799 9.1170
+ -1.0400 -2.0799 9.0005
+ -0.0000 -2.0799 8.7806
+ 1.0400 -2.0799 8.4385
+ 2.0799 -2.0799 8.3604
+ 3.1199 -2.0799 8.7043
+ 4.1598 -2.0799 8.8544
+ 5.1998 -2.0799 8.6475
+ 6.2398 -2.0799 8.3572
+
+ -7.2797 -1.0400 8.5058
+ -6.2398 -1.0400 9.3186
+ -5.1998 -1.0400 9.6642
+ -4.1598 -1.0400 9.5290
+ -3.1199 -1.0400 9.3633
+ -2.0799 -1.0400 9.2383
+ -1.0400 -1.0400 9.0094
+ -0.0000 -1.0400 8.5594
+ 1.0400 -1.0400 8.1122
+ 2.0799 -1.0400 8.1313
+ 3.1199 -1.0400 8.5864
+ 4.1598 -1.0400 8.6829
+ 5.1998 -1.0400 8.4765
+ 6.2398 -1.0400 8.2922
+
+ -7.2797 -0.0000 8.6425
+ -6.2398 -0.0000 9.5249
+ -5.1998 -0.0000 9.9561
+ -4.1598 -0.0000 9.7331
+ -3.1199 -0.0000 9.3776
+ -2.0799 -0.0000 9.1506
+ -1.0400 -0.0000 8.9034
+ -0.0000 -0.0000 8.4937
+ 1.0400 -0.0000 8.1071
+ 2.0799 -0.0000 8.1803
+ 3.1199 -0.0000 8.6377
+ 4.1598 -0.0000 8.7629
+ 5.1998 -0.0000 8.5866
+ 6.2398 -0.0000 8.3928
+
+ -7.2797 1.0400 9.0628
+ -6.2398 1.0400 9.8193
+ -5.1998 1.0400 10.2247
+ -4.1598 1.0400 9.8942
+ -3.1199 1.0400 9.1874
+ -2.0799 1.0400 8.7742
+ -1.0400 1.0400 8.6700
+ -0.0000 1.0400 8.4965
+ 1.0400 1.0400 8.2173
+ 2.0799 1.0400 8.2580
+ 3.1199 1.0400 8.6384
+ 4.1598 1.0400 8.9338
+ 5.1998 1.0400 8.9448
+ 6.2398 1.0400 8.8006
+
+ -7.2797 2.0799 9.4468
+ -6.2398 2.0799 9.9333
+ -5.1998 2.0799 10.2018
+ -4.1598 2.0799 9.7896
+ -3.1199 2.0799 8.8794
+ -2.0799 2.0799 8.4675
+ -1.0400 2.0799 8.4759
+ -0.0000 2.0799 8.4323
+ 1.0400 2.0799 8.2803
+ 2.0799 2.0799 8.3362
+ 3.1199 2.0799 8.6339
+ 4.1598 2.0799 8.9812
+ 5.1998 2.0799 9.1190
+ 6.2398 2.0799 9.1610
+
+ -7.2797 3.1199 9.5165
+ -6.2398 3.1199 9.8839
+ -5.1998 3.1199 9.9797
+ -4.1598 3.1199 9.4335
+ -3.1199 3.1199 8.6385
+ -2.0799 3.1199 8.3817
+ -1.0400 3.1199 8.3863
+ -0.0000 3.1199 8.3783
+ 1.0400 3.1199 8.4131
+ 2.0799 3.1199 8.5373
+ 3.1199 3.1199 8.7110
+ 4.1598 3.1199 8.9353
+ 5.1998 3.1199 9.0592
+ 6.2398 3.1199 9.1955
+
+ -7.2797 4.1598 9.2468
+ -6.2398 4.1598 9.6512
+ -5.1998 4.1598 9.5459
+ -4.1598 4.1598 8.9316
+ -3.1199 4.1598 8.4234
+ -2.0799 4.1598 8.2969
+ -1.0400 4.1598 8.2961
+ -0.0000 4.1598 8.3663
+ 1.0400 4.1598 8.5545
+ 2.0799 4.1598 8.6690
+ 3.1199 4.1598 8.7703
+ 4.1598 4.1598 8.9061
+ 5.1998 4.1598 8.8661
+ 6.2398 4.1598 8.8711
+
+ -7.2797 5.1998 8.4082
+ -6.2398 5.1998 8.9210
+ -5.1998 5.1998 8.8547
+ -4.1598 5.1998 8.5598
+ -3.1199 5.1998 8.3343
+ -2.0799 5.1998 8.2780
+ -1.0400 5.1998 8.2684
+ -0.0000 5.1998 8.3624
+ 1.0400 5.1998 8.5824
+ 2.0799 5.1998 8.7365
+ 3.1199 5.1998 8.8817
+ 4.1598 5.1998 8.8771
+ 5.1998 5.1998 8.4155
+ 6.2398 5.1998 8.0603
+
+ -7.2797 6.2398 7.9237
+ -6.2398 6.2398 8.3688
+ -5.1998 6.2398 8.4132
+ -4.1598 6.2398 8.3840
+ -3.1199 6.2398 8.3815
+ -2.0799 6.2398 8.3819
+ -1.0400 6.2398 8.3712
+ -0.0000 6.2398 8.4182
+ 1.0400 6.2398 8.6542
+ 2.0799 6.2398 8.9212
+ 3.1199 6.2398 9.0633
+ 4.1598 6.2398 8.7801
+ 5.1998 6.2398 7.9515
+ 6.2398 6.2398 7.5670
diff --git a/regtest/crystallization/rt-wcsurface2/config b/regtest/crystallization/rt-wcsurface2/config
new file mode 100644
index 0000000000000000000000000000000000000000..377f2104d38c4f35cf053094cd23f93f468913e1
--- /dev/null
+++ b/regtest/crystallization/rt-wcsurface2/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz traj-3frames.xyz"
diff --git a/regtest/crystallization/rt-wcsurface2/contour2.dat.reference b/regtest/crystallization/rt-wcsurface2/contour2.dat.reference
new file mode 100644
index 0000000000000000000000000000000000000000..bdc34b0f0a9cff8ed7fe2a4959ea65f94595a174
--- /dev/null
+++ b/regtest/crystallization/rt-wcsurface2/contour2.dat.reference
@@ -0,0 +1,219 @@
+#! FIELDS x y ss2
+#! SET normalisation 0.0000
+#! SET min_x -7.27971
+#! SET max_x 7.27971
+#! SET nbins_x 14
+#! SET periodic_x true
+#! SET min_y -7.27971
+#! SET max_y 7.27971
+#! SET nbins_y 14
+#! SET periodic_y true
+ -7.2797 -7.2797 8.0067
+ -6.2398 -7.2797 8.4295
+ -5.1998 -7.2797 8.4156
+ -4.1598 -7.2797 8.4013
+ -3.1199 -7.2797 8.4304
+ -2.0799 -7.2797 8.4980
+ -1.0400 -7.2797 8.6157
+ -0.0000 -7.2797 8.6912
+ 1.0400 -7.2797 8.8643
+ 2.0799 -7.2797 9.0702
+ 3.1199 -7.2797 9.1207
+ 4.1598 -7.2797 8.7223
+ 5.1998 -7.2797 7.8387
+ 6.2398 -7.2797 7.5561
+
+ -7.2797 -6.2398 8.7029
+ -6.2398 -6.2398 9.0283
+ -5.1998 -6.2398 8.8151
+ -4.1598 -6.2398 8.5043
+ -3.1199 -6.2398 8.3185
+ -2.0799 -6.2398 8.4333
+ -1.0400 -6.2398 8.7885
+ -0.0000 -6.2398 9.0348
+ 1.0400 -6.2398 9.0519
+ 2.0799 -6.2398 8.9870
+ 3.1199 -6.2398 8.9708
+ 4.1598 -6.2398 8.8409
+ 5.1998 -6.2398 8.2077
+ 6.2398 -6.2398 8.0263
+
+ -7.2797 -5.1998 9.3832
+ -6.2398 -5.1998 9.4589
+ -5.1998 -5.1998 9.1766
+ -4.1598 -5.1998 8.6829
+ -3.1199 -5.1998 8.3504
+ -2.0799 -5.1998 8.4039
+ -1.0400 -5.1998 8.8044
+ -0.0000 -5.1998 9.2040
+ 1.0400 -5.1998 9.1984
+ 2.0799 -5.1998 8.8839
+ 3.1199 -5.1998 8.7602
+ 4.1598 -5.1998 9.0263
+ 5.1998 -5.1998 9.0123
+ 6.2398 -5.1998 8.9899
+
+ -7.2797 -4.1598 9.0480
+ -6.2398 -4.1598 9.1351
+ -5.1998 -4.1598 9.0700
+ -4.1598 -4.1598 8.7961
+ -3.1199 -4.1598 8.5584
+ -2.0799 -4.1598 8.5834
+ -1.0400 -4.1598 8.8514
+ -0.0000 -4.1598 9.1915
+ 1.0400 -4.1598 9.2142
+ 2.0799 -4.1598 8.8977
+ 3.1199 -4.1598 8.8377
+ 4.1598 -4.1598 9.1401
+ 5.1998 -4.1598 9.1282
+ 6.2398 -4.1598 8.9624
+
+ -7.2797 -3.1199 8.4759
+ -6.2398 -3.1199 8.7010
+ -5.1998 -3.1199 8.9340
+ -4.1598 -3.1199 8.9702
+ -3.1199 -3.1199 8.8874
+ -2.0799 -3.1199 8.8688
+ -1.0400 -3.1199 8.9481
+ -0.0000 -3.1199 9.0317
+ 1.0400 -3.1199 8.9266
+ 2.0799 -3.1199 8.7502
+ 3.1199 -3.1199 8.9339
+ 4.1598 -3.1199 9.1164
+ 5.1998 -3.1199 8.9061
+ 6.2398 -3.1199 8.5547
+
+ -7.2797 -2.0799 8.3923
+ -6.2398 -2.0799 8.9075
+ -5.1998 -2.0799 9.2748
+ -4.1598 -2.0799 9.3004
+ -3.1199 -2.0799 9.2199
+ -2.0799 -2.0799 9.1170
+ -1.0400 -2.0799 9.0005
+ -0.0000 -2.0799 8.7806
+ 1.0400 -2.0799 8.4385
+ 2.0799 -2.0799 8.3604
+ 3.1199 -2.0799 8.7043
+ 4.1598 -2.0799 8.8544
+ 5.1998 -2.0799 8.6475
+ 6.2398 -2.0799 8.3572
+
+ -7.2797 -1.0400 8.5058
+ -6.2398 -1.0400 9.3186
+ -5.1998 -1.0400 9.6642
+ -4.1598 -1.0400 9.5290
+ -3.1199 -1.0400 9.3633
+ -2.0799 -1.0400 9.2383
+ -1.0400 -1.0400 9.0094
+ -0.0000 -1.0400 8.5594
+ 1.0400 -1.0400 8.1122
+ 2.0799 -1.0400 8.1313
+ 3.1199 -1.0400 8.5864
+ 4.1598 -1.0400 8.6829
+ 5.1998 -1.0400 8.4765
+ 6.2398 -1.0400 8.2922
+
+ -7.2797 -0.0000 8.6425
+ -6.2398 -0.0000 9.5249
+ -5.1998 -0.0000 9.9561
+ -4.1598 -0.0000 9.7331
+ -3.1199 -0.0000 9.3776
+ -2.0799 -0.0000 9.1506
+ -1.0400 -0.0000 8.9034
+ -0.0000 -0.0000 8.4937
+ 1.0400 -0.0000 8.1071
+ 2.0799 -0.0000 8.1803
+ 3.1199 -0.0000 8.6377
+ 4.1598 -0.0000 8.7629
+ 5.1998 -0.0000 8.5866
+ 6.2398 -0.0000 8.3928
+
+ -7.2797 1.0400 9.0628
+ -6.2398 1.0400 9.8193
+ -5.1998 1.0400 10.2247
+ -4.1598 1.0400 9.8942
+ -3.1199 1.0400 9.1874
+ -2.0799 1.0400 8.7742
+ -1.0400 1.0400 8.6700
+ -0.0000 1.0400 8.4965
+ 1.0400 1.0400 8.2173
+ 2.0799 1.0400 8.2580
+ 3.1199 1.0400 8.6384
+ 4.1598 1.0400 8.9338
+ 5.1998 1.0400 8.9448
+ 6.2398 1.0400 8.8006
+
+ -7.2797 2.0799 9.4468
+ -6.2398 2.0799 9.9333
+ -5.1998 2.0799 10.2018
+ -4.1598 2.0799 9.7896
+ -3.1199 2.0799 8.8794
+ -2.0799 2.0799 8.4675
+ -1.0400 2.0799 8.4759
+ -0.0000 2.0799 8.4323
+ 1.0400 2.0799 8.2803
+ 2.0799 2.0799 8.3362
+ 3.1199 2.0799 8.6339
+ 4.1598 2.0799 8.9812
+ 5.1998 2.0799 9.1190
+ 6.2398 2.0799 9.1610
+
+ -7.2797 3.1199 9.5165
+ -6.2398 3.1199 9.8839
+ -5.1998 3.1199 9.9797
+ -4.1598 3.1199 9.4335
+ -3.1199 3.1199 8.6385
+ -2.0799 3.1199 8.3817
+ -1.0400 3.1199 8.3863
+ -0.0000 3.1199 8.3783
+ 1.0400 3.1199 8.4131
+ 2.0799 3.1199 8.5373
+ 3.1199 3.1199 8.7110
+ 4.1598 3.1199 8.9353
+ 5.1998 3.1199 9.0592
+ 6.2398 3.1199 9.1955
+
+ -7.2797 4.1598 9.2468
+ -6.2398 4.1598 9.6512
+ -5.1998 4.1598 9.5459
+ -4.1598 4.1598 8.9316
+ -3.1199 4.1598 8.4234
+ -2.0799 4.1598 8.2969
+ -1.0400 4.1598 8.2961
+ -0.0000 4.1598 8.3663
+ 1.0400 4.1598 8.5545
+ 2.0799 4.1598 8.6690
+ 3.1199 4.1598 8.7703
+ 4.1598 4.1598 8.9061
+ 5.1998 4.1598 8.8661
+ 6.2398 4.1598 8.8711
+
+ -7.2797 5.1998 8.4082
+ -6.2398 5.1998 8.9210
+ -5.1998 5.1998 8.8547
+ -4.1598 5.1998 8.5598
+ -3.1199 5.1998 8.3343
+ -2.0799 5.1998 8.2780
+ -1.0400 5.1998 8.2684
+ -0.0000 5.1998 8.3624
+ 1.0400 5.1998 8.5824
+ 2.0799 5.1998 8.7365
+ 3.1199 5.1998 8.8817
+ 4.1598 5.1998 8.8771
+ 5.1998 5.1998 8.4155
+ 6.2398 5.1998 8.0603
+
+ -7.2797 6.2398 7.9237
+ -6.2398 6.2398 8.3688
+ -5.1998 6.2398 8.4132
+ -4.1598 6.2398 8.3840
+ -3.1199 6.2398 8.3815
+ -2.0799 6.2398 8.3819
+ -1.0400 6.2398 8.3712
+ -0.0000 6.2398 8.4182
+ 1.0400 6.2398 8.6542
+ 2.0799 6.2398 8.9212
+ 3.1199 6.2398 9.0633
+ 4.1598 6.2398 8.7801
+ 5.1998 6.2398 7.9515
+ 6.2398 6.2398 7.5670
diff --git a/regtest/crystallization/rt-wcsurface2/plumed.dat b/regtest/crystallization/rt-wcsurface2/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..12e21ec32aefa5affd3f13a86bb9cf78edb90c41
--- /dev/null
+++ b/regtest/crystallization/rt-wcsurface2/plumed.dat
@@ -0,0 +1,7 @@
+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
+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
diff --git a/regtest/crystallization/rt-wcsurface2/traj-3frames.xyz b/regtest/crystallization/rt-wcsurface2/traj-3frames.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f837d5fa04f792799a0bda93868385135d90ad43
--- /dev/null
+++ b/regtest/crystallization/rt-wcsurface2/traj-3frames.xyz
@@ -0,0 +1,15558 @@
+5184
+ 14.559420 14.559420 28.125506
+ X -5.983860 -5.495340 -13.038290
+ X -6.954750 -5.997500 -12.421880
+ X -6.818050 -5.755950 -13.890590
+ X -5.973790 -6.515580 -13.652080
+ X -6.290950 -7.003750 -12.761750
+ X -6.897880 -6.811610 -11.650070
+ X -5.942390 -6.056170 -12.032830
+ X -7.056250 -5.874120 -11.273460
+ X -6.130870 -6.186620 -11.077880
+ X -5.887270 -7.160620 -11.565750
+ X -5.909620 -5.521120 -10.001570
+ X -5.598550 -6.076400 -9.104690
+ X -6.581540 -6.295670 -10.007910
+ X -6.577860 -6.617290 -8.946240
+ X -5.806920 -7.109210 -9.563060
+ X -6.668920 -5.536320 -8.776390
+ X -6.139100 -5.958380 -8.023400
+ X -6.091850 -6.909840 -7.200770
+ X -6.633560 -5.743890 -7.035490
+ X -6.649870 -7.249080 -7.954340
+ X -5.500460 -6.805500 -8.365250
+ X -7.244140 -6.180760 -7.903210
+ X -5.680120 -5.887620 -6.690010
+ X -5.531350 -5.907230 -5.539430
+ X -6.455700 -6.305260 -6.017660
+ X -5.752950 -7.065000 -5.635770
+ X -7.089310 -6.776940 -6.950820
+ X -7.009390 -7.221450 -5.990090
+ X -6.404530 -6.735670 -3.944200
+ X -6.256540 -5.929750 -4.712690
+ X -7.082480 -5.888820 -4.007780
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+ X 6.629870 2.475460 -12.531670
+ X 6.482640 2.225540 -13.983870
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+ X 6.705750 3.160720 -11.511330
+ X 5.881800 2.396800 -11.111380
+ X 5.636850 3.519660 -11.374250
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+ X 6.402550 3.031320 -10.418040
+ X 5.733520 2.304060 -9.793400
+ X 6.002600 2.731610 -8.858250
+ X 6.955150 2.353560 -9.725490
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+ X 6.469950 2.085710 -4.712270
+ X 7.239860 2.974850 -4.781960
+ X 5.954930 3.100400 -4.778710
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+ X 6.685470 2.399300 -2.923150
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+ X 5.944450 3.231190 -1.315600
+ X 5.820730 2.263710 0.815390
+ X 6.575940 2.327510 0.151320
+ X 6.595520 3.027820 1.064820
+ X 5.874560 3.212090 0.226800
+ X 5.887730 3.112760 1.788770
+ X 6.676620 2.357480 1.986730
+ X 5.776300 2.170160 2.657820
+ X 6.498210 3.065170 2.729320
+ X 6.511960 2.199280 3.377050
+ X 5.759590 2.907660 3.558230
+ X 6.566700 2.915580 4.177440
+ X 5.810860 2.153750 4.405780
+ X 5.882230 3.098480 5.181440
+ X 6.787940 2.339790 5.159150
+ X 6.984580 1.820340 6.270640
+ X 5.857090 1.823280 6.787250
+ X 5.772560 2.483230 5.961490
+ X 6.848470 3.009200 5.855830
+ X 6.964780 2.595820 6.889590
+ X 6.012780 3.178770 6.699730
+ X 5.812300 2.502250 7.668080
+ X 5.954600 3.239580 8.684280
+ X 6.771260 2.740030 8.052280
+ X 6.778810 3.629500 7.251060
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+ X 6.286050 1.858710 9.809480
+ X 5.977610 2.119850 8.893650
+ X 5.576240 2.775320 9.893870
+ X 6.806530 2.563660 10.503930
+ X 5.990340 3.427020 10.912810
+ X 5.567470 1.895740 10.629240
+ X 6.681500 3.045470 11.651860
+ X 6.018000 2.209660 12.095870
+ X 5.733500 3.562480 11.935120
+ X 5.633610 3.012780 12.856370
+ X 7.167330 1.937610 13.373470
+ X 6.811990 2.728010 12.710110
+ X 6.339790 3.169780 13.575200
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+ X 7.053570 3.935430 -12.403360
+ X 7.003590 5.200830 -13.449710
+ X 6.664510 4.236840 -13.307450
+ X 6.504710 4.937210 -12.387200
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+ X 6.334530 4.999180 -11.380250
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+ X 5.614700 5.399190 -10.504970
+ X 6.670450 4.830460 -9.612530
+ X 6.757600 3.755420 -9.752420
+ X 6.677140 5.396750 -7.861560
+ X 5.479870 3.691760 -8.439380
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+ X 6.188740 5.157420 -8.745910
+ X 6.461180 4.016990 -8.670280
+ X 7.200950 5.364120 -8.785950
+ X 5.812760 3.700730 -7.373930
+ X 6.770620 4.400100 -7.770090
+ X 7.159690 4.095380 -5.615240
+ X 6.732620 4.738370 -6.774230
+ X 5.710710 4.410190 -6.469030
+ X 6.589030 3.707160 -6.601910
+ X 6.063160 3.913490 -5.596410
+ X 6.513540 4.993670 -5.765370
+ X 6.800640 3.949500 -4.670200
+ X 5.870400 3.970730 -3.753300
+ X 5.880250 4.531910 -4.761780
+ X 6.629410 4.754430 -3.925630
+ X 6.608870 4.003450 -3.002210
+ X 5.832690 4.016630 -2.148880
+ X 6.560300 4.883860 -2.235930
+ X 5.922890 4.759250 -3.030860
+ X 6.771440 4.023370 -1.427580
+ X 5.928060 3.901100 -0.525920
+ X 6.690770 4.789450 -0.600470
+ X 5.815680 4.788250 -1.263420
+ X 6.616510 4.014270 0.212940
+ X 5.763580 4.002750 0.956680
+ X 5.794660 4.730410 0.114440
+ X 6.536040 4.786840 1.039300
+ X 6.610120 3.823890 1.785610
+ X 5.881630 3.975110 2.457510
+ X 5.633620 4.737210 1.763300
+ X 6.608460 4.810200 2.588810
+ X 6.606500 3.971690 3.385840
+ X 5.770040 5.400300 2.692060
+ X 5.867120 4.688950 3.519460
+ X 6.601470 3.896070 5.161800
+ X 6.014980 3.887810 4.284210
+ X 6.617060 4.864170 4.210810
+ X 5.736230 4.699930 5.061130
+ X 5.805000 5.181190 6.906340
+ X 5.732460 4.006760 5.967050
+ X 6.577420 4.588870 6.158950
+ X 6.730290 4.712380 7.260020
+ X 6.258280 5.039400 8.177700
+ X 5.737870 4.210340 8.660300
+ X 5.841400 4.084400 7.409960
+ X 6.698620 4.045240 8.266520
+ X 5.462160 3.762630 9.663100
+ X 6.540880 3.752520 9.437060
+ X 6.918100 3.671480 10.461480
+ X 5.788090 4.894000 9.554290
+ X 6.368760 4.503750 10.325930
+ X 6.902800 4.630610 9.087030
+ X 6.532270 4.227980 11.499780
+ X 5.556260 4.497010 11.262350
+ X 5.968010 4.701900 12.230560
+ X 6.342750 5.175880 11.310720
+ X 7.057600 4.859400 12.170680
+ X 5.597230 3.997820 14.002060
+ X 5.479700 4.123380 12.947890
+ X 6.195840 4.849350 13.942410
+ X 6.702380 3.846080 12.554960
+ X 6.799910 4.065960 13.670730
+ X 7.094840 5.451760 13.168040
+ X 5.615170 6.388450 -13.306120
+ X 6.526090 5.981570 -12.884480
+ X 6.449660 7.055600 -13.328570
+ X 6.088990 6.723970 -12.301680
+ X 5.736300 5.718350 -12.119700
+ X 6.784200 7.077640 -11.407800
+ X 6.827310 5.952020 -11.704180
+ X 5.909500 6.400870 -11.231720
+ X 6.481060 7.117870 -9.528620
+ X 7.220470 6.259660 -9.680470
+ X 5.690870 6.607120 -10.183360
+ X 5.497710 6.277700 -9.024100
+ X 6.695940 6.562010 -10.546990
+ X 6.255160 5.849820 -9.635650
+ X 6.696670 6.632850 -7.580150
+ X 5.698170 7.095170 -8.109720
+ X 5.676960 5.834630 -7.964040
+ X 6.536560 6.326490 -8.670580
+ X 5.825800 7.230560 -6.980340
+ X 5.644350 6.690640 -6.105950
+ X 6.367770 5.807910 -6.288550
+ X 6.755220 6.834740 -6.538910
+ X 6.255980 6.064540 -5.301270
+ X 6.051520 7.228660 -4.002580
+ X 7.042380 5.521150 -5.004440
+ X 5.935820 5.560760 -3.809560
+ X 7.178540 6.541790 -5.131840
+ X 6.929460 6.312420 -4.051770
+ X 5.721600 7.055470 -2.326810
+ X 6.608480 7.215510 -3.162230
+ X 5.823050 5.733420 -2.250770
+ X 6.641970 5.637250 -3.133460
+ X 6.617200 6.446110 -2.348000
+ X 5.757880 6.516970 -3.276990
+ X 5.854190 5.660300 -0.701690
+ X 6.628100 5.597450 -1.526690
+ X 6.564210 6.539570 -0.667320
+ X 5.745910 7.278700 -0.582150
+ X 5.814670 6.562560 -1.417010
+ X 7.260180 5.734950 1.081740
+ X 6.485670 5.534920 0.165030
+ X 5.709740 7.259520 0.958640
+ X 5.856170 5.668100 1.035010
+ X 6.487960 6.504230 0.963690
+ X 5.855360 6.382080 0.038770
+ X 6.556530 7.171790 1.723410
+ X 5.778890 6.359640 1.742970
+ X 6.597770 5.748990 1.969700
+ X 6.425100 6.568070 2.598300
+ X 6.561480 5.659490 3.294770
+ X 5.725470 6.508760 3.426570
+ X 6.519330 7.165970 3.451390
+ X 7.246410 6.405230 5.054630
+ X 5.769150 7.186530 4.322290
+ X 5.827670 5.536070 4.091000
+ X 6.609430 5.468400 5.068210
+ X 6.478580 6.350970 4.176840
+ X 5.690790 6.300730 4.819220
+ X 5.720180 6.439290 6.623820
+ X 5.806340 5.574750 5.820580
+ X 6.536430 6.417570 5.832720
+ X 5.627340 7.168570 5.912810
+ X 6.554450 7.190870 6.573130
+ X 6.697880 5.872180 6.778800
+ X 6.412510 6.756450 8.574920
+ X 6.821030 5.984130 7.823500
+ X 6.286480 6.848490 7.498930
+ X 5.998020 6.712970 9.591020
+ X 6.367410 5.846160 9.079230
+ X 6.447330 5.655240 10.147190
+ X 7.157430 6.753130 9.772420
+ X 7.254270 6.661180 11.041350
+ X 6.354170 6.205060 11.115170
+ X 6.197610 6.012950 12.161510
+ X 6.009550 5.463850 13.075950
+ X 5.640410 6.401720 12.831170
+ X 7.192330 6.890340 13.984770
+ X 5.805680 6.821150 13.837560
+ X 6.487490 5.917950 13.983320
+ X 6.729060 6.565850 13.041460
diff --git a/src/gridtools/ContourFindingBase.cpp b/src/gridtools/ContourFindingBase.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..2fc78c0aec190533c5cb364d784f16d2c67a1e96
--- /dev/null
+++ b/src/gridtools/ContourFindingBase.cpp
@@ -0,0 +1,97 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ 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 "vesselbase/StoreDataVessel.h"
+#include "core/PlumedMain.h"
+#include "core/Atoms.h"
+#include "ContourFindingBase.h"
+
+namespace PLMD {
+namespace gridtools {
+
+void ContourFindingBase::registerKeywords( Keywords& keys ){
+ ActionWithInputGrid::registerKeywords( keys );
+ keys.add("compulsory","CONTOUR","the value we would like to draw the contour at in the space");
+ 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", "PRECISION","The number of digits in trajectory file");
+}
+
+ContourFindingBase::ContourFindingBase(const ActionOptions&ao):
+Action(ao),
+ActionWithInputGrid(ao),
+mymin(this),
+mydata(NULL)
+{
+ if( mygrid->noDerivatives() ) error("cannot find contours if input grid has no derivatives");
+ parse("CONTOUR",contour);
+ log.printf(" calculating dividing surface along which function equals %f \n", contour);
+
+ std::string file; parse("FILE",file);
+ if(file.length()==0 && keywords.style("FILE","compulsory") ) error("name out output file was not specified");
+ else if( file.length()>0 ){
+ std::string type=Tools::extension(file);
+ log<<" file name "<<file<<"\n";
+ if(type!="xyz") error("can only print xyz file type with contour finding");
+
+ fmt_xyz="%f";
+ std::string precision; parse("PRECISION",precision);
+ if(precision.length()>0){
+ int p; Tools::convert(precision,p);
+ log<<" with precision "<<p<<"\n";
+ std::string a,b;
+ Tools::convert(p+5,a);
+ Tools::convert(p,b);
+ fmt_xyz="%"+a+"."+b+"f";
+ }
+
+ std::string unitname; parse("UNITS",unitname);
+ if(unitname!="PLUMED"){
+ Units myunit; myunit.setLength(unitname);
+ lenunit=plumed.getAtoms().getUnits().getLength()/myunit.getLength();
+ }
+ else lenunit=1.0;
+
+ of.link(*this); of.open(file);
+
+ // Now create a store data vessel to hold the points
+ mydata=buildDataStashes( false, 0.0, NULL );
+ }
+}
+
+void ContourFindingBase::performOperationsWithGrid( const bool& from_update ){
+ // Find the contour
+ findContourSurface();
+ // And this looks after the output
+ if( mydata ){
+ std::vector<double> point( 1 + mygrid->getDimension() );
+ of.printf("%u\n",mydata->getNumberOfStoredValues());
+ of.printf("Points found on isocontour\n");
+ for(unsigned i=0;i<mydata->getNumberOfStoredValues();++i){
+ mydata->retrieveSequentialValue( i, false, point ); of.printf("X");
+ for(unsigned j=0;j<mygrid->getDimension();++j) of.printf( (" " + fmt_xyz).c_str(), lenunit*point[1+j] );
+ of.printf("\n");
+ }
+ }
+}
+
+}
+}
diff --git a/src/gridtools/ContourFindingBase.h b/src/gridtools/ContourFindingBase.h
new file mode 100644
index 0000000000000000000000000000000000000000..f0e7b7818b7650c3c60447b30ab21e6f163e600f
--- /dev/null
+++ b/src/gridtools/ContourFindingBase.h
@@ -0,0 +1,75 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2014,2015 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/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_gridtools_ContourFindingBase_h
+#define __PLUMED_gridtools_ContourFindingBase_h
+
+#include "ActionWithInputGrid.h"
+#include "tools/RootFindingBase.h"
+
+namespace PLMD {
+namespace gridtools {
+
+class ContourFindingBase : public ActionWithInputGrid {
+private:
+/// Stuff for output
+ OFile of;
+ double lenunit;
+ std::string fmt_xyz;
+/// This is the object that does the root finding
+ RootFindingBase<ContourFindingBase> mymin;
+/// The data is stored in a grid
+ vesselbase::StoreDataVessel* mydata;
+protected:
+/// Where you would like to find the contour
+ double contour;
+/// Find a contour along line specified by direction
+ void findContour( const std::vector<double>& direction, std::vector<double>& point ) const ;
+public:
+ static void registerKeywords( Keywords& keys );
+ explicit ContourFindingBase(const ActionOptions&ao);
+/// Get the contour value
+ double getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const ;
+/// Overwrite not needed stuff
+ unsigned getNumberOfDerivatives(){ return 0; }
+/// This is not periodic
+ bool isPeriodic(){ return false; }
+/// Number of quantities is the number of points in each point on the grid
+ unsigned getNumberOfQuantities() const { return 1 + mygrid->getDimension(); }
+/// This does output if needs be
+ void performOperationsWithGrid( const bool& from_update );
+/// This will actually find the contour
+ virtual void findContourSurface()=0;
+};
+
+inline
+void ContourFindingBase::findContour( const std::vector<double>& direction, std::vector<double>& point ) const {
+ mymin.linesearch( direction, point, &ContourFindingBase::getDifferenceFromContour );
+}
+
+inline
+double ContourFindingBase::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const {
+ return getFunctionValueAndDerivatives( x, der ) - contour;
+}
+
+}
+}
+#endif
diff --git a/src/gridtools/FindContour.cpp b/src/gridtools/FindContour.cpp
index fd3982d52f24f6bc3958f3359fb0e11f59dbe14f..2f76ac3bd650c5225cb0a442cb9e285234f6574b 100644
--- a/src/gridtools/FindContour.cpp
+++ b/src/gridtools/FindContour.cpp
@@ -55,7 +55,7 @@ public:
explicit FindContour(const ActionOptions&ao);
bool checkAllActive() const { return gbuffer==0; }
void performOperationsWithGrid( const bool& from_update );
- double getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der );
+ double getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const ;
unsigned getNumberOfDerivatives(){ return 0; }
void performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {}
bool isPeriodic(){ return false; }
@@ -176,7 +176,7 @@ outgrid(NULL)
checkRead();
}
-double FindContour::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ){
+double FindContour::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const {
return getFunctionValueAndDerivatives( x, der ) - contour;
}
@@ -300,7 +300,10 @@ void FindContour::performOperationsWithGrid( const bool& from_update ){
}
nfound++;
}
- if( nfound==0 ) error("failed to find required grid point");
+ if( nfound==0 ){
+ std::string num; Tools::convert( getStep(), num );
+ error("On step " + num + " failed to find required grid point");
+ }
outgrid->setGridElement( i, 0, minp );
}
firsttime=false;
diff --git a/src/gridtools/FindContourSurface.cpp b/src/gridtools/FindContourSurface.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d0b516dbbf5e3c1e431129665f485f7e9a8e6e10
--- /dev/null
+++ b/src/gridtools/FindContourSurface.cpp
@@ -0,0 +1,221 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ 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 "ContourFindingBase.h"
+#include "GridFunction.h"
+
+//+PLUMEDOC GRIDANALYSIS FIND_CONTOUR_SURFACE
+/*
+Find an isocontour by searching along either the x, y or direction.
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+namespace PLMD {
+namespace gridtools {
+
+class FindContourSurface : public ContourFindingBase {
+private:
+ bool firsttime;
+ unsigned dir_n;
+ unsigned gbuffer;
+ std::vector<unsigned> ones;
+ std::vector<unsigned> gdirs;
+ std::vector<double> direction;
+ GridFunction* outgrid;
+public:
+ static void registerKeywords( Keywords& keys );
+ explicit FindContourSurface(const ActionOptions&ao);
+ void findContourSurface();
+ bool checkAllActive() const { return gbuffer==0; }
+ void performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const ;
+};
+
+PLUMED_REGISTER_ACTION(FindContourSurface,"FIND_CONTOUR_SURFACE")
+
+void FindContourSurface::registerKeywords( Keywords& keys ){
+ ContourFindingBase::registerKeywords( keys );
+ keys.add("compulsory","SEARCHDIR","In which directions do you wish to search for the contour.");
+ 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.reset_style("FILE","optional");
+}
+
+FindContourSurface::FindContourSurface(const ActionOptions&ao):
+Action(ao),
+ContourFindingBase(ao),
+firsttime(true),
+ones(mygrid->getDimension(),1)
+{
+ if( mygrid->getDimension()<2 ) error("cannot find dividing surface if input grid is one dimensional");
+
+ std::string dir; parse("SEARCHDIR",dir); parse("BUFFER",gbuffer);
+ log.printf(" calculating location of contour on %d dimensional grid \n", mygrid->getDimension()-1 );
+ if( gbuffer>0 ) log.printf(" after first step a subset of only %u grid points around where the countour was found will be checked\n",gbuffer);
+ checkRead();
+
+ unsigned n=0; gdirs.resize( mygrid->getDimension()-1 );
+ for(unsigned i=0;i<mygrid->getDimension();++i){
+ if( mygrid->getComponentName(i)==dir ){
+ dir_n=i;
+ } else {
+ if( n==gdirs.size() ) error("could not find " + dir + " direction in input grid");
+ gdirs[n]=i; n++;
+ }
+ }
+ if( n!=(mygrid->getDimension()-1) ) error("output of grid is not understood");
+
+ // Create the input from the old string
+ std::string vstring = "NOMEMORY COMPONENTS=" + getLabel() + " COORDINATES=" + mygrid->getComponentName( gdirs[0] );
+ for(unsigned i=1;i<gdirs.size();++i) vstring += "," + mygrid->getComponentName( gdirs[i] );
+ vstring += " PBC=";
+ if( mygrid->isPeriodic(gdirs[0]) ) vstring+="T";
+ else vstring+="F";
+ for(unsigned i=1;i<gdirs.size();++i){
+ if( mygrid->isPeriodic(gdirs[i]) ) vstring+=",T"; else vstring+=",F";
+ }
+
+ // Create a grid on which to store the output grid
+ vesselbase::VesselOptions da("mygrid","",-1,vstring,this);
+ Keywords keys; GridFunction::registerKeywords( keys );
+ vesselbase::VesselOptions dar( da, keys );
+ outgrid = new GridFunction(dar); addVessel( outgrid );
+ outgrid->setNoDerivatives();
+}
+
+void FindContourSurface::findContourSurface(){
+ // Set the boundaries of the output grid
+ std::vector<double> fspacing; std::vector<unsigned> snbins( mygrid->getDimension()-1 );
+ std::vector<std::string> smin( mygrid->getDimension()-1 ), smax( mygrid->getDimension()-1 );
+ for(unsigned i=0;i<gdirs.size();++i){
+ smin[i]=mygrid->getMin()[gdirs[i]]; smax[i]=mygrid->getMax()[gdirs[i]];
+ snbins[i]=mygrid->getNbin()[gdirs[i]];
+ }
+ outgrid->setBounds( smin, smax, snbins, fspacing); resizeFunctions();
+ // Create a task list if first time
+ if( firsttime ){
+ std::vector<unsigned> find( mygrid->getDimension() );
+ std::vector<unsigned> ind( outgrid->getDimension() );
+ for(unsigned i=0;i<outgrid->getNumberOfPoints();++i){
+ find.assign( find.size(), 0 ); outgrid->getIndices( i, ind );
+ for(unsigned j=0;j<gdirs.size();++j) find[gdirs[j]]=ind[j];
+ // Current will be set equal to the start point for this grid index
+ addTaskToList( mygrid->getIndex(find) );
+ }
+ // And prepare the task list
+ deactivateAllTasks();
+ for(unsigned i=0;i<getFullNumberOfTasks();++i) taskFlags[i]=1;
+ lockContributors();
+ // Set the direction in which to look for the contour
+ direction.resize( mygrid->getDimension(), 0 );
+ direction[dir_n] = 0.999999999*mygrid->getGridSpacing()[dir_n];
+ }
+ // This finds the contour but it is parallized
+ runAllTasks(); firsttime=false;
+
+ // And update the list of active grid points
+ if( gbuffer>0 ){
+ std::vector<double> dx( mygrid->getGridSpacing() );
+ std::vector<double> point( mygrid->getDimension() );
+ std::vector<double> lpoint( outgrid->getDimension() );
+ std::vector<unsigned> neighbours; unsigned num_neighbours;
+ std::vector<unsigned> ugrid_indices( mygrid->getDimension() );
+ std::vector<bool> active( mygrid->getNumberOfPoints(), false );
+ std::vector<unsigned> gbuffer_vec( mygrid->getDimension(), gbuffer );
+ for(unsigned i=0;i<outgrid->getNumberOfPoints();++i){
+ // Retrieve the coordinates of this grid point
+ outgrid->getGridPointCoordinates( i, lpoint );
+ point[dir_n] = outgrid->getGridElement( i, 0 );
+ // 0.5*dx added here to prevent problems with flooring of grid points
+ for(unsigned j=0;j<gdirs.size();++j) point[gdirs[j]]=lpoint[j] + 0.5*dx[gdirs[j]];
+ mygrid->getIndices( point, ugrid_indices );
+ // Now activate buffer region
+ mygrid->getNeighbors( ugrid_indices , gbuffer_vec, num_neighbours, neighbours );
+ for(unsigned n=0;n<num_neighbours;++n) active[ neighbours[n] ]=true;
+ }
+ mygrid->activateThesePoints( active );
+ }
+}
+
+void FindContourSurface::performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {
+ std::vector<unsigned> neighbours; unsigned num_neighbours; unsigned nfound=0; double minv=0, minp;
+ std::vector<unsigned> bins_n( mygrid->getNbin() ); unsigned shiftn=current;
+ std::vector<unsigned> ind( mygrid->getDimension() ); std::vector<double> point( mygrid->getDimension() );
+#ifndef DNDEBUG
+ std::vector<unsigned> oind( outgrid->getDimension() ); outgrid->getIndices( task_index, oind );
+#endif
+ for(unsigned i=0;i<bins_n[dir_n];++i){
+#ifndef DNDEBUG
+ std::vector<unsigned> base_ind( mygrid->getDimension() ); mygrid->getIndices( shiftn, base_ind );
+ for(unsigned j=0;j<gdirs.size();++j) plumed_dbg_assert( base_ind[gdirs[j]]==oind[j] );
+#endif
+ // Ensure inactive grid points are ignored
+ if( mygrid->inactive( shiftn ) ){ shiftn += mygrid->getStride()[dir_n]; continue; }
+ // Get the index of the current grid point
+ mygrid->getIndices( shiftn, ind );
+ // Exit if we are at the edge of the grid
+ if( !mygrid->isPeriodic(dir_n) && (ind[dir_n]+1)==bins_n[dir_n] ){
+ shiftn += mygrid->getStride()[dir_n]; continue;
+ }
+
+ // Ensure points with inactive neighbours are ignored
+ mygrid->getNeighbors( ind, ones, num_neighbours, neighbours );
+ bool cycle=false;
+ for(unsigned j=0;j<num_neighbours;++j){
+ if( mygrid->inactive( neighbours[j]) ){ cycle=true; break; }
+ }
+ if( cycle ){ shiftn += mygrid->getStride()[dir_n]; continue; }
+
+ // Now get the function value at two points
+ double val1=getFunctionValue( shiftn ) - contour; double val2;
+ if( (ind[dir_n]+1)==bins_n[dir_n] ) val2 = getFunctionValue( current ) - contour;
+ else val2=getFunctionValue( shiftn + mygrid->getStride()[dir_n] ) - contour;
+
+ // Check if the minimum is bracketed
+ if( val1*val2<0 ){
+ mygrid->getGridPointCoordinates( shiftn, point ); findContour( direction, point );
+ for(unsigned j=0;j<gdirs.size();++j) myvals.setValue( 1+gdirs[j], point[gdirs[j]] );
+ if( firsttime ){
+ if( nfound>1 ) error("in first frame found more than one location of dividing surface");
+ minp=point[dir_n];
+ } else if( nfound==0 ){
+ minp=point[dir_n]; minv=std::fabs( point[dir_n] - outgrid->getGridElement( i, 0 ) );
+ } else {
+ double tmp = std::fabs( point[dir_n] - outgrid->getGridElement( i, 0 ) );
+ if( tmp<minv ){ minv=tmp; minp=point[dir_n]; }
+ }
+ nfound++;
+ }
+
+ // This moves us on to the next point
+ shiftn += mygrid->getStride()[dir_n];
+ }
+ if( nfound==0 ){
+ std::string num; Tools::convert( getStep(), num );
+ error("On step " + num + " failed to find required grid point");
+ }
+ outgrid->setGridElement( task_index, 0, minp ); myvals.setValue( 1+dir_n, minp ); myvals.setValue(0, 1.0 );
+}
+
+}
+}
diff --git a/src/gridtools/FindSphericalContour.cpp b/src/gridtools/FindSphericalContour.cpp
index 26676729edf7b088d6361f60d13ce1eafffecfe2..fb89a545cb438f0c033c0074cd00131434ada56b 100644
--- a/src/gridtools/FindSphericalContour.cpp
+++ b/src/gridtools/FindSphericalContour.cpp
@@ -20,11 +20,7 @@
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 "tools/OFile.h"
-#include "tools/RootFindingBase.h"
+#include "ContourFindingBase.h"
#include "tools/Random.h"
//+PLUMEDOC GRIDANALYSIS FIND_SPHERICAL_CONTOUR
@@ -39,52 +35,37 @@ Find an isocontour in a three dimensional grid by searching over a Fibonacci sph
namespace PLMD {
namespace gridtools {
-class FindSphericalContour : public ActionWithInputGrid {
+class FindSphericalContour : public ContourFindingBase {
private:
- OFile of;
- double lenunit;
- std::string fmt_xyz;
int rnd;
unsigned nbins;
- double contour, offset, increment;
+ double offset, increment;
double min, max;
- unsigned npoints;
public:
static void registerKeywords( Keywords& keys );
explicit FindSphericalContour(const ActionOptions&ao);
- void performOperationsWithGrid( const bool& from_update );
- double getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der );
- unsigned getNumberOfDerivatives(){ return 0; }
- void performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {}
- bool isPeriodic(){ return false; }
+ void findContourSurface();
+ void performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const ;
};
PLUMED_REGISTER_ACTION(FindSphericalContour,"FIND_SPHERICAL_CONTOUR")
void FindSphericalContour::registerKeywords( Keywords& keys ){
- ActionWithInputGrid::registerKeywords( keys );
+ ContourFindingBase::registerKeywords( keys );
keys.add("compulsory","NPOINTS","the number of points for which we are looking for the contour");
- keys.add("compulsory","CONTOUR","the value we would like to draw the contour at in the space");
keys.add("compulsory","INNER_RADIUS","the minimum radius on which to look for the contour");
keys.add("compulsory","OUTER_RADIUS","the outer radius on which to look for the contour");
keys.add("compulsory","NBINS","1","the number of discrete sections in which to divide the distance between the inner and outer radius when searching for a contour");
-// 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", "PRECISION","The number of digits in trajectory file");
}
FindSphericalContour::FindSphericalContour(const ActionOptions&ao):
Action(ao),
-ActionWithInputGrid(ao)
+ContourFindingBase(ao)
{
if( mygrid->getDimension()!=3 ) error("input grid must be three dimensional");
- if( mygrid->noDerivatives() ) error("cannot find contours if input grid has no derivatives");
- parse("NPOINTS",npoints);
+ unsigned npoints; parse("NPOINTS",npoints);
log.printf(" searching for %u points on dividing surface \n",npoints);
- parse("CONTOUR",contour);
- log.printf(" calculating dividing surface along which function equals %f \n", contour);
parse("INNER_RADIUS",min); parse("OUTER_RADIUS",max); parse("NBINS",nbins);
log.printf(" expecting to find dividing surface at radii between %f and %f \n",min,max);
log.printf(" looking for contour in windows of length %f \n", (max-min)/nbins);
@@ -94,85 +75,54 @@ ActionWithInputGrid(ao)
offset = 2 / static_cast<double>( npoints );
increment = pi*( 3 - sqrt(5) );
- // START OF BIT TO IMPROVE
- std::string file; parse("FILE",file);
- if(file.length()==0) error("name out output file was not specified");
- std::string type=Tools::extension(file);
- log<<" file name "<<file<<"\n";
- if(type!="xyz") error("can only print xyz file type with DUMPMULTICOLVAR");
-
- fmt_xyz="%f";
- std::string precision; parse("PRECISION",precision);
- if(precision.length()>0){
- int p; Tools::convert(precision,p);
- log<<" with precision "<<p<<"\n";
- std::string a,b;
- Tools::convert(p+5,a);
- Tools::convert(p,b);
- fmt_xyz="%"+a+"."+b+"f";
- }
-
- std::string unitname; parse("UNITS",unitname);
- if(unitname!="PLUMED"){
- Units myunit; myunit.setLength(unitname);
- lenunit=plumed.getAtoms().getUnits().getLength()/myunit.getLength();
- }
- else lenunit=1.0;
- // END OF BIT TO IMPROVE
-
- of.link(*this);
- of.open(file);
checkRead();
+
+ // Create a task list
+ for(unsigned i=0;i<npoints;++i) addTaskToList( i );
+ deactivateAllTasks();
+ for(unsigned i=0;i<getFullNumberOfTasks();++i) taskFlags[i]=1;
+ lockContributors();
}
-double FindSphericalContour::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ){
- return getFunctionValueAndDerivatives( x, der ) - contour;
+void FindSphericalContour::findContourSurface(){
+ runAllTasks();
}
-void FindSphericalContour::performOperationsWithGrid( const bool& from_update ){
- std::vector< std::vector<double> > contour_points( npoints );
-
- of.printf("%u\n",npoints); const char* nn="X";
- of.printf("Points found on isocontour\n");
- RootFindingBase<FindSphericalContour> mymin( this );
- std::vector<double> tmp( mygrid->getDimension() ), der( mygrid->getDimension() );
- std::vector<double> contour_point( mygrid->getDimension() );
- std::vector<double> direction( mygrid->getDimension() );
- for(unsigned i=0;i<npoints;++i){
- // Generate contour point on inner sphere
- contour_point[1] = ((i*offset) - 1) + (offset/2);
- double r = sqrt( 1 - pow(contour_point[1],2) );
- double phi = ((i + rnd)%npoints)*increment;
- contour_point[0] = r*cos(phi);
- contour_point[2] = r*sin(phi);
-
- // normalize direction vector
- double norm=0;
- for(unsigned j=0;j<3;++j) norm+=contour_point[j]*contour_point[j];
- norm = sqrt( norm );
- for(unsigned j=0;j<3;++j) direction[j] = contour_point[j] / norm;
-
- // Now set up direction as vector from inner sphere to outer sphere
- for(unsigned j=0;j<3;++j){
- contour_point[j] = min*direction[j];
- direction[j] = (max-min)*direction[j] / static_cast<double>(nbins);
- }
- bool found=false;
- for(unsigned k=0;k<nbins;++k){
- for(unsigned j=0;j<3;++j) tmp[j] = contour_point[j] + direction[j];
-
- double val1 = getDifferenceFromContour( contour_point, der );
- double val2 = getDifferenceFromContour( tmp, der );
- if( val1*val2<0 ){
- mymin.linesearch( direction, contour_point, &FindSphericalContour::getDifferenceFromContour );
- of.printf(("%s "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz).c_str(),nn,lenunit*contour_point[0], lenunit*contour_point[1], lenunit*contour_point[2] );
- of.printf("\n");
- found=true; break;
- }
- for(unsigned j=0;j<3;++j) contour_point[j] = tmp[j];
- }
- if( !found ) error("range does not bracket the dividing surface");
+void FindSphericalContour::performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {
+ // Set the weight equal to one
+ myvals.setValue(0, 1.0 );
+ // Generate contour point on inner sphere
+ std::vector<double> contour_point(3), direction(3), der(3), tmp(3);
+ contour_point[1] = ((current*offset) - 1) + (offset/2);
+ double r = sqrt( 1 - pow(contour_point[1],2) );
+ double phi = ((current + rnd)%getFullNumberOfTasks())*increment;
+ contour_point[0] = r*cos(phi);
+ contour_point[2] = r*sin(phi);
+
+ // normalize direction vector
+ double norm=0;
+ for(unsigned j=0;j<3;++j) norm+=contour_point[j]*contour_point[j];
+ norm = sqrt( norm );
+ for(unsigned j=0;j<3;++j) direction[j] = contour_point[j] / norm;
+
+ // Now set up direction as vector from inner sphere to outer sphere
+ for(unsigned j=0;j<3;++j){
+ contour_point[j] = min*direction[j];
+ direction[j] = (max-min)*direction[j] / static_cast<double>(nbins);
}
+ bool found=false;
+ for(unsigned k=0;k<nbins;++k){
+ for(unsigned j=0;j<3;++j) tmp[j] = contour_point[j] + direction[j];
+ double val1 = getDifferenceFromContour( contour_point, der );
+ double val2 = getDifferenceFromContour( tmp, der );
+ if( val1*val2<0 ){
+ findContour( direction, contour_point );
+ for(unsigned j=0;j<3;++j) myvals.setValue( 1+j, contour_point[j] );
+ found=true; break;
+ }
+ for(unsigned j=0;j<3;++j) contour_point[j] = tmp[j];
+ }
+ if( !found ) error("range does not bracket the dividing surface");
}
}
diff --git a/src/gridtools/GridFunction.cpp b/src/gridtools/GridFunction.cpp
index e8458fed0e03416da3833880af58ae6557d68caa..d5ce952a50019c8c7b388097c42277fec27bfdfe 100644
--- a/src/gridtools/GridFunction.cpp
+++ b/src/gridtools/GridFunction.cpp
@@ -22,6 +22,7 @@
#include "GridFunction.h"
#include "HistogramOnGrid.h"
#include "ActionWithInputGrid.h"
+#include "ContourFindingBase.h"
namespace PLMD {
namespace gridtools {
@@ -31,7 +32,8 @@ void GridFunction::registerKeywords( Keywords& keys ){
}
GridFunction::GridFunction( const vesselbase::VesselOptions& da ):
-GridVessel(da)
+GridVessel(da),
+contourfinding(false)
{
ActionWithInputGrid* myfunc = dynamic_cast<ActionWithInputGrid*>( getAction() );
plumed_assert( myfunc ); nomemory=false;
@@ -42,12 +44,15 @@ GridVessel(da)
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;
}
void GridFunction::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const {
+ if( contourfinding ) return;
plumed_dbg_assert( myvals.getNumberOfValues()==(nper+1) );
for(unsigned i=0;i<nper;++i) buffer[bufstart + nper*current + i] += myvals.get(i+1);
- return;
}
void GridFunction::incorporateRestartDataIntoGrid( const double& old_norm, std::vector<double>& indata ){
diff --git a/src/gridtools/GridFunction.h b/src/gridtools/GridFunction.h
index 8bb3921803f8d0f78953d4960c8e01c1fd444f4c..0ebec74f4512eaf59e6e668f557d9b9353d0ef0a 100644
--- a/src/gridtools/GridFunction.h
+++ b/src/gridtools/GridFunction.h
@@ -29,6 +29,8 @@ namespace gridtools {
class GridFunction : public GridVessel {
friend class PrintGrid;
+private:
+ bool contourfinding;
public:
static void registerKeywords( Keywords& keys );
explicit GridFunction( const vesselbase::VesselOptions& da );
diff --git a/src/gridtools/GridVessel.h b/src/gridtools/GridVessel.h
index ab976d65a1e41c750257f058f45e922c2694ec04..287a43a9836a0018bcc7f74c3119d8e2e9db3fea 100644
--- a/src/gridtools/GridVessel.h
+++ b/src/gridtools/GridVessel.h
@@ -130,6 +130,8 @@ public:
std::vector<std::string> getMin() const ;
/// Get the vector containing the maximum value of the grid in each dimension
std::vector<std::string> getMax() const ;
+/// Get the stride (the distance between the grid points of an index)
+ const std::vector<unsigned>& getStride() const ;
/// Return the volume of one of the grid cells
double getCellVolume() const ;
/// Get the value of the ith grid element
@@ -250,6 +252,11 @@ double GridVessel::getNorm() const {
return norm;
}
+inline
+const std::vector<unsigned>& GridVessel::getStride() const {
+ return stride;
+}
+
}
}
#endif
diff --git a/src/multicolvar/MultiColvarBase.cpp b/src/multicolvar/MultiColvarBase.cpp
index 60aad355f280ed822d38f550d95750852aae998d..de27ff9c9708abada21f021fde420e652c2dd082 100644
--- a/src/multicolvar/MultiColvarBase.cpp
+++ b/src/multicolvar/MultiColvarBase.cpp
@@ -350,7 +350,7 @@ void MultiColvarBase::decodeIndexToAtoms( const unsigned& taskCode, std::vector<
bool MultiColvarBase::setupCurrentAtomList( const unsigned& taskCode, AtomValuePack& myatoms ) const {
if( usespecies ){
- if( isDensity() ) return true;
+ if( isDensity() ){ myatoms.setNumberOfAtoms( 1 ); myatoms.setAtom( 0, taskCode ); return true; }
std::vector<unsigned> task_atoms(1); task_atoms[0]=taskCode;
unsigned natomsper=myatoms.setupAtomsFromLinkCells( task_atoms, getLinkCellPosition(task_atoms), linkcells );
return natomsper>1;
diff --git a/src/tools/Brent1DRootSearch.h b/src/tools/Brent1DRootSearch.h
index 20280686912e386ed881f424f657f63f80f34157..bcfc054783ab1f4049399772845cba2021edc084 100644
--- a/src/tools/Brent1DRootSearch.h
+++ b/src/tools/Brent1DRootSearch.h
@@ -41,6 +41,8 @@ private:
/// A small number that protects against trying to achieve fractional
/// accuracy for a minimum that happens to be exactly zero
const double EPS;
+/// The factor by which to expand the range when bracketing
+ const double EXPAND;
/// This is the type specifier for the function to minimise
typedef double(FCLASS::*eng_pointer)( const double& val );
/// Three points bracketting the minimum and the corresponding function values
@@ -61,6 +63,7 @@ bracketed(false),
tol(t),
ITMAX(100),
EPS(3.0E-8),
+EXPAND(1.6),
ax(0), bx(0),
fa(0), fb(0),
myclass_func(pf)
@@ -69,9 +72,22 @@ myclass_func(pf)
template <class FCLASS>
void Brent1DRootSearch<FCLASS>::bracket( const double& a, const double& b, eng_pointer eng ){
- ax=a; bx=b; fa=(myclass_func.*eng)(a); fb=(myclass_func.*eng)(b);
- if ((fa > 0.0 && fb > 0.0) || (fa < 0.0 && fb < 0.0)) plumed_merror("input points do not bracket root");
- bracketed=true;
+ plumed_assert( a!=b ); ax=a; bx=b; fa=(myclass_func.*eng)(a); fb=(myclass_func.*eng)(b);
+ if( fa*fb<0 ){ bracketed=true; return; }
+
+ // If initial points do not bracket root expand range till they do
+ for(unsigned i=0;i<ITMAX;++i){
+ if( fabs(fa) < fabs(fb) ){
+ ax += EXPAND*(ax-bx); fa=(myclass_func.*eng)(ax);
+ } else {
+ bx += EXPAND*(bx-ax); fb=(myclass_func.*eng)(bx);
+ }
+ if( fa*fb<0 ){ bracketed=true; return; }
+ }
+ plumed_merror("failed to bracket root");
+
+ // if ((fa > 0.0 && fb > 0.0) || (fa < 0.0 && fb < 0.0)) plumed_merror("input points do not bracket root");
+ // bracketed=true;
}
template <class FCLASS>
diff --git a/src/tools/Grid.cpp b/src/tools/Grid.cpp
index 7f72263cb4f9cdbe148951161b9e9742a8be381b..2e8925e93060393ea4876f4f6eec4b879766a373 100644
--- a/src/tools/Grid.cpp
+++ b/src/tools/Grid.cpp
@@ -680,7 +680,7 @@ Grid::index_t SparseGrid::getMaxSize() const {
return maxsize_;
}
-double Grid::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ){
+double Grid::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const {
return getValueAndDerivatives( x, der ) - contour_location;
}
diff --git a/src/tools/Grid.h b/src/tools/Grid.h
index 3ce4f24492670d4c587ffdeddd4706bd2a4d1bea..cf3472101b1ac5ecf5c993ab3b8f3c161e2c6fe4 100644
--- a/src/tools/Grid.h
+++ b/src/tools/Grid.h
@@ -170,7 +170,7 @@ public:
virtual double getValueAndDerivatives(const std::vector<unsigned> & indices, std::vector<double>& der) const;
virtual double getValueAndDerivatives(const std::vector<double> & x, std::vector<double>& der) const;
/// Get the difference from the contour
- double getDifferenceFromContour(const std::vector<double> & x, std::vector<double>& der);
+ double getDifferenceFromContour(const std::vector<double> & x, std::vector<double>& der) const ;
/// Find a set of points on a contour in the function
void findSetOfPointsOnContour(const double& target, const std::vector<bool>& nosearch, unsigned& npoints, std::vector<std::vector<double> >& points );
diff --git a/src/tools/MinimiseBase.h b/src/tools/MinimiseBase.h
index c5b0c6d83680e74554759ace680b3951fe53a8ce..80cfcc02e58cd5af42a04d00780f7dd5e24a70f4 100644
--- a/src/tools/MinimiseBase.h
+++ b/src/tools/MinimiseBase.h
@@ -31,7 +31,8 @@ class F1dim {
private:
/// This is the pointer to the member funciton in the energy
/// calculating class that calculates the energy
- typedef double(FCLASS::*engf_pointer)( const std::vector<double>& p, std::vector<double>& der );
+ typedef double(FCLASS::*engf_pointer)( const std::vector<double>& p, std::vector<double>& der ) const ;
+ typedef double(FCLASS::*engfnc_pointer)( const std::vector<double>& p, std::vector<double>& der ) ;
/// Pointer to the vector containing an initial position on the vector
const std::vector<double>& p;
/// The direction of the vector we are minimising along
@@ -44,27 +45,32 @@ private:
FCLASS* func;
/// Member of class that calculates the energy we are trying to mnimise
engf_pointer calc;
+/// Member of class that calcualtes the energy we are trying to minimise
+ engfnc_pointer calc2;
public:
- explicit F1dim( const std::vector<double>& pp, const std::vector<double>& dd, FCLASS* ff, engf_pointer cc );
+ explicit F1dim( const std::vector<double>& pp, const std::vector<double>& dd, FCLASS* ff, engf_pointer cc, engfnc_pointer cc2 );
/// Calculate the energy at \f$\mathbf{p} + xt*\mathbf{dir}\f$
double getEng( const double& xt );
};
template <class FCLASS>
-F1dim<FCLASS>::F1dim( const std::vector<double>& pp, const std::vector<double>& dd, FCLASS* ff, engf_pointer cc ):
+F1dim<FCLASS>::F1dim( const std::vector<double>& pp, const std::vector<double>& dd, FCLASS* ff, engf_pointer cc, engfnc_pointer cc2 ):
p(pp),
dir(dd),
pt(pp.size()),
fake_der(pp.size()),
func(ff),
-calc(cc)
+calc(cc),
+calc2(cc2)
{
+ plumed_assert( calc || calc2 );
}
template <class FCLASS>
double F1dim<FCLASS>::getEng( const double& xt ){
for(unsigned j=0;j<pt.size();++j) pt[j] = p[j] + xt*dir[j];
- return (func->*calc)(pt,fake_der);
+ if( calc ) return (func->*calc)(pt,fake_der);
+ return (func->*calc2)(pt,fake_der);
}
template <class FCLASS>
@@ -87,7 +93,7 @@ public:
template <class FCLASS>
double MinimiseBase<FCLASS>::linemin( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc ){
// Construct the object that turns points on a line into vectors
- F1dim<FCLASS> f1dim( p, dir, myclass_func, myfunc );
+ F1dim<FCLASS> f1dim( p, dir, myclass_func, NULL, myfunc );
// Construct an object that will do the line search for the minimum
Minimise1DBrent<F1dim<FCLASS> > bb(f1dim);
diff --git a/src/tools/RootFindingBase.h b/src/tools/RootFindingBase.h
index 7570de1119e77c8d3fdbfbf919224f09317fc378..e94e97cfbe537c7f8ad522072febdb6813c09a1e 100644
--- a/src/tools/RootFindingBase.h
+++ b/src/tools/RootFindingBase.h
@@ -32,20 +32,21 @@ class RootFindingBase {
private:
/// This is the pointer to the member funciton in the energy
/// calculating class that calculates the energy
- typedef double(FCLASS::*engf_pointer)( const std::vector<double>& p, std::vector<double>& der );
+ typedef double(FCLASS::*engf_pointer)( const std::vector<double>& p, std::vector<double>& der ) const ;
+ typedef double(FCLASS::*engfnc_pointer)( const std::vector<double>& p, std::vector<double>& der ) ;
/// The class that calculates the energy given a position
FCLASS* myclass_func;
+/// This actually does the search for a root
+ void doSearch( const std::vector<double>& dir, std::vector<double>& p, F1dim<FCLASS>& f1dim ) const ;
public:
explicit RootFindingBase( FCLASS* funcc ) : myclass_func(funcc) {}
/// This is the line minimiser
- void linesearch( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc );
+ void linesearch( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc ) const ;
+ void lsearch( const std::vector<double>& dir, std::vector<double>& p, engfnc_pointer myfunc ) const ;
};
template <class FCLASS>
-void RootFindingBase<FCLASS>::linesearch( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc ){
- // Construct the object that turns points on a line into vectors
- F1dim<FCLASS> f1dim( p, dir, myclass_func, myfunc );
-
+void RootFindingBase<FCLASS>::doSearch( const std::vector<double>& dir, std::vector<double>& p, F1dim<FCLASS>& f1dim ) const {
// Construct an object that will do the line search for the minimum
Brent1DRootSearch<F1dim<FCLASS> > bb(f1dim);
@@ -56,5 +57,21 @@ void RootFindingBase<FCLASS>::linesearch( const std::vector<double>& dir, std::v
for(unsigned i=0;i<p.size();++i) p[i] += xmin*dir[i];
}
+template <class FCLASS>
+void RootFindingBase<FCLASS>::linesearch( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc ) const {
+ // Construct the object that turns points on a line into vectors
+ F1dim<FCLASS> f1dim( p, dir, myclass_func, myfunc, NULL );
+ // Actually do the search
+ doSearch( dir, p, f1dim );
+}
+
+template <class FCLASS>
+void RootFindingBase<FCLASS>::lsearch( const std::vector<double>& dir, std::vector<double>& p, engfnc_pointer myfunc ) const {
+ // Construct the object that turns points on a line into vectors
+ F1dim<FCLASS> f1dim( p, dir, myclass_func, NULL, myfunc );
+ // Actually do the search
+ doSearch( dir, p, f1dim );
+}
+
}
#endif
diff --git a/src/vesselbase/FunctionVessel.cpp b/src/vesselbase/FunctionVessel.cpp
index 42344fc9878ce4e07b79aeba2928141c5b6469d2..11dd055a60a312462f730eccab7e09c99e1162f5 100644
--- a/src/vesselbase/FunctionVessel.cpp
+++ b/src/vesselbase/FunctionVessel.cpp
@@ -55,7 +55,7 @@ void FunctionVessel::calculate( const unsigned& current, MultiValue& myvals, std
plumed_dbg_assert( weight>=getTolerance() );
// This deals with the value
- double dval, f=calcTransform( myvals.get(1), dval );
+ double dval, f=calcTransform( myvals.get(mycomp), dval );
if( norm ){
if( usetol && weight<getTolerance() ) return;
@@ -68,7 +68,7 @@ void FunctionVessel::calculate( const unsigned& current, MultiValue& myvals, std
buffer[bufstart] += contr;
if( diffweight ) myvals.chainRule( 0, 0, 1, 0, f, bufstart, buffer );
- if( getAction()->derivativesAreRequired() && fabs(dval)>0.0 ) myvals.chainRule( 1, 0, 1, 0, weight*dval, bufstart, buffer );
+ if( getAction()->derivativesAreRequired() && fabs(dval)>0.0 ) myvals.chainRule( mycomp, 0, 1, 0, weight*dval, bufstart, buffer );
return;
}
diff --git a/src/vesselbase/OrderingVessel.cpp b/src/vesselbase/OrderingVessel.cpp
index 9e5f82e31fcc388e6618078bb5cff2e8300c719a..d73a805dffb1c0b2fdd6f51e4d68444a4cfacb8f 100644
--- a/src/vesselbase/OrderingVessel.cpp
+++ b/src/vesselbase/OrderingVessel.cpp
@@ -49,10 +49,10 @@ void OrderingVessel::finish( const std::vector<double>& buffer ){
std::vector<double> values( getAction()->getNumberOfQuantities() );
mydata->retrieveSequentialValue( 0, false, values );
- double min=values[1]; unsigned mini=getAction()->getPositionInFullTaskList(0);
+ double min=values[mycomp]; unsigned mini=getAction()->getPositionInFullTaskList(0);
for(unsigned i=1;i<mydata->getNumberOfStoredValues();++i){
mydata->retrieveSequentialValue( i, false, values );
- double newval = values[1];
+ double newval = values[mycomp];
if( compare( newval, min ) ){ min=newval; mini=getAction()->getPositionInFullTaskList(i); }
}
setOutputValue( min );
@@ -62,7 +62,7 @@ void OrderingVessel::finish( const std::vector<double>& buffer ){
mydata->retrieveDerivatives( mini, false, myvals ); Value* fval=getFinalValue();
for(unsigned i=0;i<myvals.getNumberActive();++i){
unsigned ider=myvals.getActiveIndex(i);
- fval->setDerivative( ider, myvals.getDerivative(1,ider) );
+ fval->setDerivative( ider, myvals.getDerivative(mycomp,ider) );
}
}
}
diff --git a/src/vesselbase/ValueVessel.cpp b/src/vesselbase/ValueVessel.cpp
index 5d5963b192b67238133d296134a8192d20e046b3..8fb9ade21d831cf198c0383beec93c99b484a19a 100644
--- a/src/vesselbase/ValueVessel.cpp
+++ b/src/vesselbase/ValueVessel.cpp
@@ -26,24 +26,33 @@ namespace vesselbase{
void ValueVessel::registerKeywords( Keywords& keys ){
Vessel::registerKeywords( keys );
+ keys.add("compulsory","COMPONENT","1","The component we are using in the functions");
}
ValueVessel::ValueVessel( const VesselOptions& da ):
-Vessel(da)
+Vessel(da),
+no_output_value(false)
{
+ parse("COMPONENT",mycomp);
ActionWithValue* a=dynamic_cast<ActionWithValue*>( getAction() );
plumed_massert(a,"cannot create passable values as base action does not inherit from ActionWithValue");
int numval = getNumericalLabel();
- if( numval<0 ){ // This allows us to make multicolvars pretend to be colvars - this is used in AlphaRMSD etc
- plumed_massert( a->getNumberOfComponents()==0,"you can't multiple values with the action label");
+ if( numval<0 && a->getNumberOfComponents()==0 ){ // This allows us to make multicolvars pretend to be colvars - this is used in AlphaRMSD etc
a->addValueWithDerivatives();
a->setNotPeriodic();
+ final_value=a->copyOutput( a->getNumberOfComponents()-1 );
+ } else if( numval<0 ){
+ no_output_value=true; final_value=new Value(); final_value->setNotPeriodic();
} else {
plumed_massert( !a->exists(getAction()->getLabel() + "." + getLabel() ), "you can't create the name multiple times");
a->addComponentWithDerivatives( getLabel() );
a->componentIsNotPeriodic( getLabel() );
+ final_value=a->copyOutput( a->getNumberOfComponents()-1 );
}
- final_value=a->copyOutput( a->getNumberOfComponents()-1 );
+}
+
+ValueVessel::~ValueVessel(){
+ if( no_output_value ) delete final_value;
}
std::string ValueVessel::description(){
diff --git a/src/vesselbase/ValueVessel.h b/src/vesselbase/ValueVessel.h
index 086f9fc7d748f41075fd909468b0eb525d45650c..38d4d32f649421d779eccbf3f0c26eda006bd516 100644
--- a/src/vesselbase/ValueVessel.h
+++ b/src/vesselbase/ValueVessel.h
@@ -34,17 +34,22 @@ namespace vesselbase{
class ValueVessel : public Vessel {
private:
+ bool no_output_value;
Value* final_value;
protected:
- Value* getFinalValue() const ;
+/// The component that is being averaged/accumulated whatever
+ unsigned mycomp;
/// Set the final value
void setOutputValue( const double& val );
public:
static void registerKeywords( Keywords& keys );
explicit ValueVessel( const VesselOptions& da );
+ ~ValueVessel();
std::string description();
virtual std::string value_descriptor()=0;
bool applyForce( std::vector<double>& forces );
+ double getOutputValue() const ;
+ Value* getFinalValue() const ;
};
inline
@@ -52,6 +57,11 @@ Value* ValueVessel::getFinalValue() const {
return final_value;
}
+inline
+double ValueVessel::getOutputValue() const {
+ return final_value->get();
+}
+
inline
void ValueVessel::setOutputValue( const double& val ){
final_value->set( val );