C++ (Cpp) TrajectoryAnalysisSettings::plotSettings Examples

Example #1

File: angle.cpp Project: smendozabarrera/gromacs

void
Angle::initAnalysis(const TrajectoryAnalysisSettings &settings,
                    const TopologyInformation        &top)
{
    checkSelections(sel1_, sel2_);

    angles_.setColumnCount(sel1_[0].posCount() / natoms1_);

    if (g2type_ == "t0")
    {
        vt0_.resize(sel1_.size());
        for (size_t g = 0; g < sel1_.size(); ++g)
        {
            vt0_[g] = new rvec[sel1_[g].posCount() / natoms1_];
        }
    }

    if (!fnAverage_.empty())
    {
        AnalysisDataPlotModulePointer plotm(
                new AnalysisDataPlotModule(settings.plotSettings()));
        plotm->setFileName(fnAverage_);
        plotm->setTitle("Average angle");
        plotm->setXAxisIsTime();
        plotm->setYLabel("Angle (degrees)");
        // TODO: Add legends
        averageModule_->addModule(plotm);
    }

    if (!fnAll_.empty())
    {
        AnalysisDataPlotModulePointer plotm(
                new AnalysisDataPlotModule(settings.plotSettings()));
        plotm->setFileName(fnAll_);
        plotm->setTitle("Angle");
        plotm->setXAxisIsTime();
        plotm->setYLabel("Angle (degrees)");
        // TODO: Add legends? (there can be a massive amount of columns)
        angles_.addModule(plotm);
    }
}

Example #2

File: template.cpp Project: HITS-MBM/gromacs-fda

void
AnalysisTemplate::initAnalysis(const TrajectoryAnalysisSettings &settings,
                               const TopologyInformation         & /*top*/)
{
    nb_.setCutoff(cutoff_);

    data_.setColumnCount(0, sel_.size());

    avem_.reset(new AnalysisDataAverageModule());
    data_.addModule(avem_);

    if (!fnDist_.empty())
    {
        AnalysisDataPlotModulePointer plotm(
                new AnalysisDataPlotModule(settings.plotSettings()));
        plotm->setFileName(fnDist_);
        plotm->setTitle("Average distance");
        plotm->setXAxisIsTime();
        plotm->setYLabel("Distance (nm)");
        data_.addModule(plotm);
    }
}

Example #3

File: distance.cpp Project: hasagar/gromacs

void
Distance::initAnalysis(const TrajectoryAnalysisSettings &settings,
                       const TopologyInformation         & /*top*/)
{
    if (sel_[0].posCount() != 1)
    {
        GMX_THROW(InvalidInputError("The first selection does not define a single position"));
    }
    if (sel_[1].posCount() != 1)
    {
        GMX_THROW(InvalidInputError("The second selection does not define a single position"));
    }

    data_.addModule(avem_);
    AnalysisDataPlotModulePointer plotm_(new AnalysisDataPlotModule());
    plotm_->setSettings(settings.plotSettings());
    plotm_->setFileName(fnDist_);
    plotm_->setTitle("Distance");
    plotm_->setXAxisIsTime();
    plotm_->setYLabel("Distance (nm)");
    data_.addModule(plotm_);
}