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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/selection/selection.h"
50 class SelectionOptionInfo;
52 namespace analysismodules
55 class Angle : public TrajectoryAnalysisModule
58 static const char name[];
59 static const char shortDescription[];
64 virtual void initOptions(Options *options,
65 TrajectoryAnalysisSettings *settings);
66 virtual void optionsFinished(Options *options,
67 TrajectoryAnalysisSettings *settings);
68 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
69 const TopologyInformation &top);
71 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
72 TrajectoryAnalysisModuleData *pdata);
74 virtual void finishAnalysis(int nframes);
75 virtual void writeOutput();
78 void checkSelections(const SelectionList &sel1,
79 const SelectionList &sel2) const;
83 SelectionOptionInfo *sel1info_;
84 SelectionOptionInfo *sel2info_;
101 // Copy and assign disallowed by base.
104 } // namespace analysismodules
106 } // namespace gmxana