regtest for peridic grids undergoing convert_to_fes

regtest/analysis/rt-fes-periodic/Makefile

+include ../../scripts/test.make

regtest/analysis/rt-fes-periodic/config

+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --igro traj.gro"

regtest/analysis/rt-fes-periodic/fes1d.reference

+#! FIELDS phi f1d df1d_phi
+#! SET normalisation  1.000000
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi  100
+#! SET periodic_phi true
+ -3.141593 6.845525 -37.536927
+ -3.078761 4.979374 -21.864535
+ -3.015929 4.097506 -6.209403
+ -2.953097 4.196088 9.278470
+ -2.890265 5.229519 22.840394
+ -2.827433 6.738546 19.220335
+ -2.764602 6.766124 -18.608004
+ -2.701770 5.262986 -23.071576
+ -2.638938 4.208834 -9.667404
+ -2.576106 4.079403 5.479936
+ -2.513274 4.857062 18.320764
+ -2.450442 6.044355 14.133790
+ -2.387610 5.987172 -15.446361
+ -2.324779 4.787370 -17.754126
+ -2.261947 4.059618 -4.576752
+ -2.199115 4.250418 10.615773
+ -2.136283 5.364815 24.011769
+ -2.073451 6.885581 17.336841
+ -2.010619 6.584144 -25.762776
+ -1.947787 4.637895 -30.389811
+ -1.884956 3.035818 -20.255299
+ -1.822124 2.072529 -10.828626
+ -1.759292 1.600288 -5.030534
+ -1.696460 1.301247 -5.763520
+ -1.633628 0.756055 -11.777501
+ -1.570796 -0.091205 -13.995247
+ -1.507964 -0.871059 -10.132063
+ -1.445133 -1.319705 -4.050687
+ -1.382301 -1.382698 1.930251
+ -1.319469 -1.099934 6.827598
+ -1.256637 -0.555735 10.312831
+ -1.193805 0.199937 14.027709
+ -1.130973 1.270023 20.612993
+ -1.068142 2.867065 30.613620
+ -1.005310 5.174453 42.906485
+ -0.942478 8.311536 56.264179
+ -0.879646 12.302763 70.616993
+ -0.816814 17.718837 82.664169
+ -0.753982 inf 0.000000
+ -0.691150 inf 0.000000
+ -0.628319 inf 0.000000
+ -0.565487 inf 0.000000
+ -0.502655 inf 0.000000
+ -0.439823 inf 0.000000
+ -0.376991 inf 0.000000
+ -0.314159 inf 0.000000
+ -0.251327 inf 0.000000
+ -0.188496 inf 0.000000
+ -0.125664 inf 0.000000
+ -0.062832 inf 0.000000
+ 0.000000 inf 0.000000
+ 0.062832 inf 0.000000
+ 0.125664 inf 0.000000
+ 0.188496 inf 0.000000
+ 0.251327 inf 0.000000
+ 0.314159 inf 0.000000
+ 0.376991 inf 0.000000
+ 0.439823 inf 0.000000
+ 0.502655 inf 0.000000
+ 0.565487 inf 0.000000
+ 0.628319 inf 0.000000
+ 0.691150 inf 0.000000
+ 0.753982 inf 0.000000
+ 0.816814 inf 0.000000
+ 0.879646 inf 0.000000
+ 0.942478 inf 0.000000
+ 1.005310 inf 0.000000
+ 1.068142 inf 0.000000
+ 1.130973 inf 0.000000
+ 1.193805 inf 0.000000
+ 1.256637 inf 0.000000
+ 1.319469 inf 0.000000
+ 1.382301 inf 0.000000
+ 1.445133 inf 0.000000
+ 1.507964 inf 0.000000
+ 1.570796 inf 0.000000
+ 1.633628 inf 0.000000
+ 1.696460 inf 0.000000
+ 1.759292 inf 0.000000
+ 1.822124 inf 0.000000
+ 1.884956 inf 0.000000
+ 1.947787 inf 0.000000
+ 2.010619 inf 0.000000
+ 2.073451 inf 0.000000
+ 2.136283 inf 0.000000
+ 2.199115 inf 0.000000
+ 2.261947 inf 0.000000
+ 2.324779 inf 0.000000
+ 2.387610 inf 0.000000
+ 2.450442 inf 0.000000
+ 2.513274 inf 0.000000
+ 2.576106 inf 0.000000
+ 2.638938 inf 0.000000
+ 2.701770 inf 0.000000
+ 2.764602 inf 0.000000
+ 2.827433 inf 0.000000
+ 2.890265 24.157387 -100.226494
+ 2.953097 18.352334 -84.554102
+ 3.015929 13.532006 -68.881710
+ 3.078761 9.696403 -53.209318

regtest/analysis/rt-fes-periodic/histo1d.reference

+#! FIELDS phi h1d dh1d_phi
+#! SET normalisation  20.000000
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi  100
+#! SET periodic_phi true
+ -3.141593 0.064285 0.967419
+ -3.078761 0.135841 1.190737
+ -3.015929 0.193453 0.481581
+ -2.953097 0.185956 -0.691722
+ -2.890265 0.122879 -1.125190
+ -2.827433 0.067102 -0.517063
+ -2.764602 0.066365 0.495086
+ -2.701770 0.121241 1.121431
+ -2.638938 0.185008 0.717044
+ -2.576106 0.194862 -0.428102
+ -2.513274 0.142668 -1.047888
+ -2.450442 0.088635 -0.502236
+ -2.387610 0.090690 0.561606
+ -2.324779 0.146710 1.044251
+ -2.261947 0.196414 0.360391
+ -2.199115 0.181950 -0.774368
+ -2.136283 0.116391 -1.120443
+ -2.073451 0.063261 -0.439695
+ -2.010619 0.071387 0.737324
+ -1.947787 0.155771 1.897838
+ -1.884956 0.296093 2.404422
+ -1.822124 0.435660 1.891323
+ -1.759292 0.526466 1.061767
+ -1.696460 0.593522 1.371417
+ -1.633628 0.738519 3.487060
+ -1.570796 1.037242 5.819761
+ -1.507964 1.417953 5.759760
+ -1.445133 1.697370 2.756448
+ -1.382301 1.740782 -1.347109
+ -1.319469 1.554217 -4.254262
+ -1.256637 1.249569 -5.166337
+ -1.193805 0.922972 -5.190629
+ -1.130973 0.600999 -4.966601
+ -1.068142 0.316818 -3.888380
+ -1.005310 0.125622 -2.160890
+ -0.942478 0.035716 -0.805634
+ -0.879646 0.007210 -0.204124
+ -0.816814 0.000822 -0.027246
+ -0.753982 0.000000 0.000000
+ -0.691150 0.000000 0.000000
+ -0.628319 0.000000 0.000000
+ -0.565487 0.000000 0.000000
+ -0.502655 0.000000 0.000000
+ -0.439823 0.000000 0.000000
+ -0.376991 0.000000 0.000000
+ -0.314159 0.000000 0.000000
+ -0.251327 0.000000 0.000000
+ -0.188496 0.000000 0.000000
+ -0.125664 0.000000 0.000000
+ -0.062832 0.000000 0.000000
+ 0.000000 0.000000 0.000000
+ 0.062832 0.000000 0.000000
+ 0.125664 0.000000 0.000000
+ 0.188496 0.000000 0.000000
+ 0.251327 0.000000 0.000000
+ 0.314159 0.000000 0.000000
+ 0.376991 0.000000 0.000000
+ 0.439823 0.000000 0.000000
+ 0.502655 0.000000 0.000000
+ 0.565487 0.000000 0.000000
+ 0.628319 0.000000 0.000000
+ 0.691150 0.000000 0.000000
+ 0.753982 0.000000 0.000000
+ 0.816814 0.000000 0.000000
+ 0.879646 0.000000 0.000000
+ 0.942478 0.000000 0.000000
+ 1.005310 0.000000 0.000000
+ 1.068142 0.000000 0.000000
+ 1.130973 0.000000 0.000000
+ 1.193805 0.000000 0.000000
+ 1.256637 0.000000 0.000000
+ 1.319469 0.000000 0.000000
+ 1.382301 0.000000 0.000000
+ 1.445133 0.000000 0.000000
+ 1.507964 0.000000 0.000000
+ 1.570796 0.000000 0.000000
+ 1.633628 0.000000 0.000000
+ 1.696460 0.000000 0.000000
+ 1.759292 0.000000 0.000000
+ 1.822124 0.000000 0.000000
+ 1.884956 0.000000 0.000000
+ 1.947787 0.000000 0.000000
+ 2.010619 0.000000 0.000000
+ 2.073451 0.000000 0.000000
+ 2.136283 0.000000 0.000000
+ 2.199115 0.000000 0.000000
+ 2.261947 0.000000 0.000000
+ 2.324779 0.000000 0.000000
+ 2.387610 0.000000 0.000000
+ 2.450442 0.000000 0.000000
+ 2.513274 0.000000 0.000000
+ 2.576106 0.000000 0.000000
+ 2.638938 0.000000 0.000000
+ 2.701770 0.000000 0.000000
+ 2.764602 0.000000 0.000000
+ 2.827433 0.000000 0.000000
+ 2.890265 0.000062 0.002500
+ 2.953097 0.000638 0.021618
+ 3.015929 0.004405 0.121636
+ 3.078761 0.020499 0.437292

regtest/analysis/rt-fes-periodic/plumed.dat

+phi:   TORSION ATOMS=5,7,9,15     NOPBC
+psi:   TORSION ATOMS=7,9,15,17    NOPBC
+
+HISTOGRAM ...
+  ARG=phi
+  GRID_MIN=-pi
+  GRID_MAX=pi
+  GRID_BIN=100
+  BANDWIDTH=0.1
+  LABEL=h1d
+... HISTOGRAM
+
+HISTOGRAM ...
+  ARG=phi,psi
+  GRID_MIN=-pi,-pi
+  GRID_MAX=pi,pi
+  GRID_BIN=50,50
+  BANDWIDTH=0.2,0.2
+  LABEL=h2d
+... HISTOGRAM
+
+CONVERT_TO_FES GRID=h1d TEMP=300 LABEL=f1d
+CONVERT_TO_FES GRID=h2d TEMP=300 LABEL=f2d
+
+DUMPGRID GRID=h1d FILE=histo1d
+DUMPGRID GRID=h2d FILE=histo2d
+DUMPGRID GRID=f1d FILE=fes1d
+DUMPGRID GRID=f2d FILE=fes2d
+