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/*! \internal \file
* \brief
* Declares trajectory analysis module for angle calculations.
*
- * \author Teemu Murtola <teemu.murtola@cbr.su.se>
+ * \author Teemu Murtola <teemu.murtola@gmail.com>
* \ingroup module_trajectoryanalysis
*/
#ifndef GMX_TRAJECTORYANALYSIS_MODULES_ANGLE_H
#define GMX_TRAJECTORYANALYSIS_MODULES_ANGLE_H
-#include <string>
-
-#include "../analysismodule.h"
-#include "gromacs/analysisdata/analysisdata.h"
-#include "gromacs/options/options.h"
-#include "gromacs/selection/selection.h"
+#include "gromacs/trajectoryanalysis/analysismodule.h"
namespace gmx
{
-class SelectionOptionInfo;
-
namespace analysismodules
{
-class Angle : public TrajectoryAnalysisModule
+class AngleInfo
{
public:
static const char name[];
static const char shortDescription[];
-
- Angle();
- virtual ~Angle();
-
- virtual Options &initOptions(TrajectoryAnalysisSettings *settings);
- virtual void initOptionsDone(TrajectoryAnalysisSettings *settings);
- virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
- const TopologyInformation &top);
-
- virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
- TrajectoryAnalysisModuleData *pdata);
-
- virtual void finishAnalysis(int nframes);
- virtual void writeOutput();
-
- private:
- void checkSelections(const SelectionList &sel1,
- const SelectionList &sel2) const;
-
- Options _options;
-
- SelectionList _sel1;
- SelectionList _sel2;
- SelectionOptionInfo *_sel1info;
- SelectionOptionInfo *_sel2info;
- std::string _fnAngle;
- std::string _fnDump;
-
- std::string _g1type;
- std::string _g2type;
- bool _bSplit1;
- bool _bSplit2;
- bool _bMulti;
- bool _bAll;
- bool _bDumpDist;
-
- AnalysisData _data;
- int _natoms1;
- int _natoms2;
- rvec *_vt0;
-
- // Copy and assign disallowed by base.
+ static TrajectoryAnalysisModulePointer create();
};
} // namespace analysismodules
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff