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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_);
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)");
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);
}
{
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;
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())
}
residueArea_.addModule(avem);
if (!fnResidueArea_.empty())
@@
-679,7
+686,7
@@
Sasa::initAnalysis(const TrajectoryAnalysisSettings &settings,
AnalysisDataPlotModulePointer plotm(
new AnalysisDataPlotModule(settings.plotSettings()));
plotm->setFileName(fnResidueArea_);
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)");
plotm->setXLabel("Residue");
plotm->setXFormat(8, 0);
plotm->setYLabel("Area (nm\\S2\\N)");