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37 * Declares trajectory analysis module for angle calculations.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
42 #ifndef GMX_TRAJECTORYANALYSIS_MODULES_ANGLE_H
43 #define GMX_TRAJECTORYANALYSIS_MODULES_ANGLE_H
48 #include "../analysismodule.h"
49 #include "gromacs/analysisdata/analysisdata.h"
50 #include "gromacs/analysisdata/modules/average.h"
51 #include "gromacs/analysisdata/modules/histogram.h"
52 #include "gromacs/selection/selection.h"
57 class SelectionOptionInfo;
59 namespace analysismodules
62 class Angle : public TrajectoryAnalysisModule
65 static const char name[];
66 static const char shortDescription[];
71 virtual void initOptions(Options *options,
72 TrajectoryAnalysisSettings *settings);
73 virtual void optionsFinished(Options *options,
74 TrajectoryAnalysisSettings *settings);
75 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
76 const TopologyInformation &top);
78 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
79 TrajectoryAnalysisModuleData *pdata);
81 virtual void finishAnalysis(int nframes);
82 virtual void writeOutput();
85 void checkSelections(const SelectionList &sel1,
86 const SelectionList &sel2) const;
90 SelectionOptionInfo *sel1info_;
91 SelectionOptionInfo *sel2info_;
92 std::string fnAverage_;
94 std::string fnHistogram_;
100 AnalysisData angles_;
101 AnalysisDataFrameAverageModulePointer averageModule_;
102 AnalysisDataSimpleHistogramModulePointer histogramModule_;
105 // TODO: It is not possible to put rvec into a container.
106 std::vector<rvec *> vt0_;
108 // Copy and assign disallowed by base.
111 } // namespace analysismodules
113 } // namespace gmxana