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33 * Declares trajectory analysis module for angle calculations.
35 * \author Teemu Murtola <teemu.murtola@gmail.com>
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/analysisdata/modules/average.h"
47 #include "gromacs/selection/selection.h"
52 class SelectionOptionInfo;
54 namespace analysismodules
57 class Angle : public TrajectoryAnalysisModule
60 static const char name[];
61 static const char shortDescription[];
66 virtual void initOptions(Options *options,
67 TrajectoryAnalysisSettings *settings);
68 virtual void optionsFinished(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();
80 void checkSelections(const SelectionList &sel1,
81 const SelectionList &sel2) const;
85 SelectionOptionInfo *sel1info_;
86 SelectionOptionInfo *sel2info_;
87 std::string fnAverage_;
94 AnalysisDataFrameAverageModulePointer averageModule_;
97 // TODO: It is not possible to put rvec into a container.
98 std::vector<rvec *> vt0_;
100 // Copy and assign disallowed by base.
103 } // namespace analysismodules
105 } // namespace gmxana