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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
43 #include "../analysismodule.h"
44 #include "gromacs/analysisdata/analysisdata.h"
45 #include "gromacs/options/options.h"
46 #include "gromacs/selection/selection.h"
51 class SelectionOptionInfo;
53 namespace analysismodules
56 class Angle : public TrajectoryAnalysisModule
59 static const char name[];
64 virtual Options &initOptions(TrajectoryAnalysisSettings *settings);
65 virtual void initOptionsDone(TrajectoryAnalysisSettings *settings);
66 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
67 const TopologyInformation &top);
69 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
70 TrajectoryAnalysisModuleData *pdata);
72 virtual void finishAnalysis(int nframes);
73 virtual void writeOutput();
76 void checkSelections(const SelectionList &sel1,
77 const SelectionList &sel2) const;
83 SelectionOptionInfo *_sel1info;
84 SelectionOptionInfo *_sel2info;
101 // Copy and assign disallowed by base.
104 } // namespace analysismodules
106 } // namespace gmxana