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33 * Declares trajectory analysis module for distance calculations.
35 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
36 * \ingroup module_trajectoryanalysis
38 #ifndef GMX_TRAJECTORYANALYSIS_MODULES_DISTANCE_H
39 #define GMX_TRAJECTORYANALYSIS_MODULES_DISTANCE_H
43 #include "../analysismodule.h"
44 #include "gromacs/analysisdata/analysisdata.h"
45 #include "gromacs/analysisdata/modules/average.h"
46 #include "gromacs/options/options.h"
47 #include "gromacs/selection/selection.h"
52 namespace analysismodules
55 class Distance : public TrajectoryAnalysisModule
61 static TrajectoryAnalysisModulePointer create();
63 virtual Options &initOptions(TrajectoryAnalysisSettings *settings);
64 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
65 const TopologyInformation &top);
67 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
68 TrajectoryAnalysisModuleData *pdata);
70 virtual void finishAnalysis(int nframes);
71 virtual void writeOutput();
78 AnalysisDataAverageModulePointer _avem;
80 // Copy and assign disallowed by base.
83 } // namespace analysismodules