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37 * Declares trajectory analysis module for distance calculations.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
42 #ifndef GMX_TRAJECTORYANALYSIS_MODULES_DISTANCE_H
43 #define GMX_TRAJECTORYANALYSIS_MODULES_DISTANCE_H
47 #include "../analysismodule.h"
48 #include "gromacs/analysisdata/analysisdata.h"
49 #include "gromacs/analysisdata/modules/average.h"
50 #include "gromacs/analysisdata/modules/histogram.h"
51 #include "gromacs/selection/selection.h"
56 namespace analysismodules
59 class Distance : public TrajectoryAnalysisModule
62 static const char name[];
63 static const char shortDescription[];
68 virtual void initOptions(Options *options,
69 TrajectoryAnalysisSettings *settings);
70 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
71 const TopologyInformation &top);
73 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
74 TrajectoryAnalysisModuleData *pdata);
76 virtual void finishAnalysis(int nframes);
77 virtual void writeOutput();
81 std::string fnAverage_;
84 std::string fnHistogram_;
85 std::string fnAllStats_;
90 AnalysisData distances_;
92 AnalysisDataAverageModulePointer summaryStatsModule_;
93 AnalysisDataAverageModulePointer allStatsModule_;
94 AnalysisDataFrameAverageModulePointer averageModule_;
95 AnalysisDataSimpleHistogramModulePointer histogramModule_;
97 // Copy and assign disallowed by base.
100 } // namespace analysismodules