int
AnalysisTemplate::initAnalysis(const TopologyInformation & /*top*/)
{
_data.setColumns(_sel.size());
registerAnalysisDataset(&_data, "avedist");
_avem = new AnalysisDataAverageModule();
_data.addModule(_avem);
if (!_fnDist.empty())
{
AnalysisDataPlotModule *plotm = new AnalysisDataPlotModule(_options);
plotm->setFileName(_fnDist);
plotm->setTitle("Average distance");
plotm->setXLabel("Time (ps)");
plotm->setYLabel("Distance (nm)");
_data.addModule(plotm);
}
return 0;
}
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);
}
}