Merge branch release-5-1

[alexxy/gromacs.git] / src / gromacs / trajectoryanalysis / modules / sasa.cpp

diff --git a/src/gromacs/trajectoryanalysis/modules/sasa.cpp b/src/gromacs/trajectoryanalysis/modules/sasa.cpp
index 964910206941b4c7c53edf3f6c456aafd86455d5..edff30830f3311f17a373206b4b51f39ceddcca0 100644 (file)
--- a/src/gromacs/trajectoryanalysis/modules/sasa.cpp
+++ b/src/gromacs/trajectoryanalysis/modules/sasa.cpp
@@ -655,7 +655,7 @@ Sasa::initAnalysis(const TrajectoryAnalysisSettings &settings,
                 AnalysisDataPlotModulePointer plotm(
                         new AnalysisDataPlotModule(settings.plotSettings()));
                 plotm->setFileName(fnAtomArea_);
-                plotm->setTitle("Area per residue over the trajectory");
+                plotm->setTitle("Area per atom over the trajectory");
                 plotm->setXLabel("Atom");
                 plotm->setXFormat(8, 0);
                 plotm->setYLabel("Area (nm\\S2\\N)");
@@ -667,11 +667,18 @@ Sasa::initAnalysis(const TrajectoryAnalysisSettings &settings,
         }
         {
             AnalysisDataAverageModulePointer avem(new AnalysisDataAverageModule);
+            int prevResind = -1;
+            int row        = 0;
             for (int i = 0; i < surfaceSel_.posCount(); ++i)
             {
                 const int atomIndex     = surfaceSel_.position(i).atomIndices()[0];
                 const int residueIndex  = atoms.atom[atomIndex].resind;
-                avem->setXAxisValue(i, atoms.resinfo[residueIndex].nr);
+                if (residueIndex != prevResind)
+                {
+                    avem->setXAxisValue(row, atoms.resinfo[residueIndex].nr);
+                    prevResind = residueIndex;
+                    ++row;
+                }
             }
             residueArea_.addModule(avem);
             if (!fnResidueArea_.empty())
@@ -679,7 +686,7 @@ Sasa::initAnalysis(const TrajectoryAnalysisSettings &settings,
                 AnalysisDataPlotModulePointer plotm(
                         new AnalysisDataPlotModule(settings.plotSettings()));
                 plotm->setFileName(fnResidueArea_);
-                plotm->setTitle("Area per atom over the trajectory");
+                plotm->setTitle("Area per residue over the trajectory");
                 plotm->setXLabel("Residue");
                 plotm->setXFormat(8, 0);
                 plotm->setYLabel("Area (nm\\S2\\N)");