From 6bf2593486d11466f3acd2a6b9090d01bb0f817e Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 10 Jul 2018 21:15:37 +0100
Subject: [PATCH] Now testing WHAM_WEIGHTS and WHAM_HISTOGRAM shortcuts in
regtest
---
regtest/analysis/rt-wham/fes.0.dat.reference | 10 +++++-----
regtest/analysis/rt-wham/plumed.dat | 13 +++----------
src/analysis/WhamWeights.cpp | 2 +-
3 files changed, 9 insertions(+), 16 deletions(-)
diff --git a/regtest/analysis/rt-wham/fes.0.dat.reference b/regtest/analysis/rt-wham/fes.0.dat.reference
index aacce3031..cbfe18e86 100644
--- a/regtest/analysis/rt-wham/fes.0.dat.reference
+++ b/regtest/analysis/rt-wham/fes.0.dat.reference
@@ -1,9 +1,9 @@
-#! FIELDS ff.phi fes
+#! FIELDS hh_collect.phi fes
#! SET normalisation 1.0000
-#! SET min_ff.phi -pi
-#! SET max_ff.phi pi
-#! SET nbins_ff.phi 50
-#! SET periodic_ff.phi false
+#! SET min_hh_collect.phi -pi
+#! SET max_hh_collect.phi pi
+#! SET nbins_hh_collect.phi 50
+#! SET periodic_hh_collect.phi false
-3.1416 53.0597
-3.0159 47.2084
-2.8903 44.8862
diff --git a/regtest/analysis/rt-wham/plumed.dat b/regtest/analysis/rt-wham/plumed.dat
index e189bc5ad..35037ecc1 100644
--- a/regtest/analysis/rt-wham/plumed.dat
+++ b/regtest/analysis/rt-wham/plumed.dat
@@ -37,19 +37,12 @@ rp: RESTRAINT ARG=phi KAPPA=200.0 ...
}
...
-REWEIGHT_WHAM ...
- ARG=rp.bias
- TEMP=300
- LABEL=ww
-... REWEIGHT_WHAM
-
PRINT ARG=phi,psi FILE=colvar
#PRINT ARG=rp0.bias,rp1.bias,rp2.bias,rp3.bias,rp4.bias,rp5.bias,rp6.bias,rp7.bias,rp8.bias,rp9.bias,rp10.bias,rp11.bias,rp12.bias,rp13.bias,rp14.bias,rp15.bias,rp16.bias,rp17.bias,rp18.bias,rp19.bias,rp20.bias,rp21.bias,rp22.bias,rp23.bias,rp24.bias,rp25.bias,rp26.bias,rp27.bias,rp28.bias,rp29.bias,rp30.bias,rp31.bias FILE=bias
-weig: COLLECT_FRAMES STRIDE=1 LOGWEIGHTS=ww
-ff: COLLECT_FRAMES ARG=phi STRIDE=1 LOGWEIGHTS=ww
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=weig FILE=wham-weights FMT=%8.4f
-hh: HISTOGRAM ARG=ff.phi GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50 KERNEL=DISCRETE
+WHAM_WEIGHTS BIAS=rp.bias TEMP=300 FILE=wham-weights FMT=%8.4f
+
+hh: WHAM_HISTOGRAM ARG=phi BIAS=rp.bias TEMP=300 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50
fes: CONVERT_TO_FES GRID=hh TEMP=300
DUMPGRID GRID=fes FILE=fes.dat FMT=%8.4f
diff --git a/src/analysis/WhamWeights.cpp b/src/analysis/WhamWeights.cpp
index 187626d3a..edd4ac982 100644
--- a/src/analysis/WhamWeights.cpp
+++ b/src/analysis/WhamWeights.cpp
@@ -62,7 +62,7 @@ ActionShortcut(ao)
readInputLine( rew_line );
// Input for COLLECT_FRAMES
std::string col_line = getShortcutLabel() + "_collect: COLLECT_FRAMES LOGWEIGHTS=" + getShortcutLabel() + "_weights";
- std::string stride; parse("STRIDE",stride); col_line += "STRIDE=" + stride;
+ std::string stride; parse("STRIDE",stride); col_line += " STRIDE=" + stride;
readInputLine( col_line );
// Input for line to output data
std::string out_line="OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=" + getShortcutLabel() + "_collect";
--
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