Make it possible to use FEP lambda states as a reaction coordinate in AWH. Atom masse...

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_awh.cpp

diff --git a/src/gromacs/gmxana/gmx_awh.cpp b/src/gromacs/gmxana/gmx_awh.cpp
index 0c02278867b66eaabbf31efbb7e9cbac2cbf474a..f68beb07e9f36e335e460503f39f25b2049a7acb 100644 (file)
--- a/src/gromacs/gmxana/gmx_awh.cpp
+++ b/src/gromacs/gmxana/gmx_awh.cpp
@@ -340,7 +340,7 @@ void OutputFile::initializeAwhOutputFile(int                  subblockStart,
     int numLegend = numDim_ - 1 + numGraph_;
     legend_       = makeLegend(awhBiasParams, OutputFileType::Awh, numLegend);
     /* We could have both length and angle coordinates in a single bias */
-    xLabel_ = "(nm or deg)";
+    xLabel_ = "(nm, deg or lambda state)";
     yLabel_ = useKTForEnergy_ ? "(k\\sB\\NT)" : "(kJ/mol)";
     if (graphSelection == AwhGraphSelection::All)
     {
@@ -377,14 +377,16 @@ void OutputFile::initializeFrictionOutputFile(int                  subBlockStart
     scaleFactor_.resize(numGraph_, useKTForEnergy_ ? 1 : kTValue);
     int numLegend = numDim_ - 1 + numGraph_;
     legend_       = makeLegend(awhBiasParams, OutputFileType::Friction, numLegend);
-    xLabel_       = "(nm or deg)";
+    xLabel_       = "(nm, deg or lambda state)";
     if (useKTForEnergy_)
     {
-        yLabel_ = "friction/k\\sB\\NT (nm\\S-2\\Nps or rad\\S-2\\Nps)";
+        yLabel_ = "friction/k\\sB\\NT (nm\\S-2\\Nps, rad\\S-2\\Nps or ps)";
     }
     else
     {
-        yLabel_ = "friction (kJ mol\\S-1\\Nnm\\S-2\\Nps or kJ mol\\S-1\\Nrad\\S-2\\Nps)";
+        yLabel_ =
+                "friction (kJ mol\\S-1\\Nnm\\S-2\\Nps, kJ mol\\S-1\\Nrad\\S-2\\Nps or kJ "
+                "mol\\S-1\\Nps)";
     }
 }