Fixed example inputs for Wham

plumed · Nov 12, 2024 · 02bb57e · 02bb57e · PlumedBot · Nov 12, 2024
1 parent d2f630f
commit 02bb57e
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Showing 3 changed files with 3 additions and 27 deletions.
diff --git a/src/wham/Wham.cpp b/src/wham/Wham.cpp
@@ -35,15 +35,7 @@ The example input below shows how this command is used.
 #SETTINGS NREPLICAS=4
 phi: TORSION ATOMS=5,7,9,15
 psi: TORSION ATOMS=7,9,15,17
-rp: RESTRAINT ARG=phi KAPPA=50.0 ...
-  AT=@replicas:{
-        -3.00000000000000000000
-        -1.45161290322580645168
-        .09677419354838709664
-        1.64516129032258064496
-     }
-...
-
+rp: RESTRAINT ARG=phi KAPPA=50.0 AT=@replicas:{-3.00,-1.45,0.10,1.65}
 # Get the bias on each of the replicas
 rep: GATHER_REPLICAS ARG=rp.bias
 # Merge the biases on each of the replicas into a single vector

diff --git a/src/wham/WhamHistogram.cpp b/src/wham/WhamHistogram.cpp
@@ -46,15 +46,7 @@ to a file called fes.dat
 #SETTINGS NREPLICAS=4
 phi: TORSION ATOMS=5,7,9,15
 psi: TORSION ATOMS=7,9,15,17
-rp: RESTRAINT ARG=phi KAPPA=50.0 ...
-  AT=@replicas:{
-        -3.00000000000000000000
-        -1.45161290322580645168
-        .09677419354838709664
-        1.64516129032258064496
-     }
-...
-
+rp: RESTRAINT ARG=phi KAPPA=50.0 AT=@replicas:{-3.00,-1.45,0.10,1.65}
 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

diff --git a/src/wham/WhamWeights.cpp b/src/wham/WhamWeights.cpp
@@ -42,15 +42,7 @@ to determine a weight for each configuration in the concatenated trajectory.
 ```plumed
 #SETTINGS NREPLICAS=4
 phi: TORSION ATOMS=5,7,9,15
-rp: RESTRAINT ARG=phi KAPPA=50.0 ...
-  AT=@replicas:{
-        -3.00000000000000000000
-        -1.45161290322580645168
-        .09677419354838709664
-        1.64516129032258064496
-     }
-...
-
+rp: RESTRAINT ARG=phi KAPPA=50.0 AT=@replicas:{-3.00,-1.45,0.10,1.65}
 WHAM_WEIGHTS BIAS=rp.bias TEMP=300 FILE=wham-weights
 ```