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33 * Declares trajectory analysis module for angle calculations.
35 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
36 * \ingroup module_trajectoryanalysis
38 #ifndef GMX_TRAJECTORYANALYSIS_MODULES_ANGLE_H
39 #define GMX_TRAJECTORYANALYSIS_MODULES_ANGLE_H
44 #include "../analysismodule.h"
45 #include "gromacs/analysisdata/analysisdata.h"
46 #include "gromacs/options/options.h"
52 class SelectionOptionInfo;
54 namespace analysismodules
57 class Angle : public TrajectoryAnalysisModule
63 static TrajectoryAnalysisModulePointer create();
65 virtual Options &initOptions(TrajectoryAnalysisSettings *settings);
66 virtual void initOptionsDone(TrajectoryAnalysisSettings *settings);
67 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
68 const TopologyInformation &top);
70 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
71 TrajectoryAnalysisModuleData *pdata);
73 virtual void finishAnalysis(int nframes);
74 virtual void writeOutput();
77 void checkSelections(const std::vector<Selection *> &sel1,
78 const std::vector<Selection *> &sel2) const;
82 std::vector<Selection *> _sel1;
83 std::vector<Selection *> _sel2;
84 SelectionOptionInfo *_sel1info;
85 SelectionOptionInfo *_sel2info;
102 // Copy and assign disallowed by base.
105 } // namespace analysismodules
107 } // namespace gmxana