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/*! \internal \file
* \brief
* Declares trajectory analysis module for basic selection information.
*
- * \author Teemu Murtola <teemu.murtola@cbr.su.se>
+ * \author Teemu Murtola <teemu.murtola@gmail.com>
* \ingroup module_trajectoryanalysis
*/
#ifndef GMX_TRAJECTORYANALYSIS_MODULES_SELECT_H
#define GMX_TRAJECTORYANALYSIS_MODULES_SELECT_H
-#include <string>
-#include <vector>
-
-#include "../analysismodule.h"
-#include "gromacs/analysisdata/analysisdata.h"
-#include "gromacs/options/options.h"
+#include "gromacs/trajectoryanalysis/analysismodule.h"
namespace gmx
{
-class AnalysisDataPlotModule;
-class Selection;
-
namespace analysismodules
{
-class Select : public TrajectoryAnalysisModule
+class SelectInfo
{
public:
- Select();
- virtual ~Select();
-
- static TrajectoryAnalysisModule *create();
-
- virtual Options *initOptions(TrajectoryAnalysisSettings *settings);
- virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
- const TopologyInformation &top);
-
- virtual TrajectoryAnalysisModuleData *startFrames(
- const AnalysisDataParallelOptions &opt,
- const SelectionCollection &selections);
- virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
- TrajectoryAnalysisModuleData *pdata);
-
- virtual void finishAnalysis(int nframes);
- virtual void writeOutput();
-
- private:
- class ModuleData;
-
- Options _options;
- std::vector<Selection *> _sel;
-
- std::string _fnSize;
- std::string _fnFrac;
- std::string _fnIndex;
- std::string _fnNdx;
- std::string _fnMask;
- bool _bDump;
- bool _bTotNorm;
- bool _bFracNorm;
- bool _bResInd;
- std::string _resNumberType;
-
- t_topology *_top;
- int *_totsize;
- AnalysisData _sdata;
- AnalysisData _cdata;
- AnalysisData _idata;
- AnalysisData _mdata;
- std::vector<std::string> _modnames;
+ static const char name[];
+ static const char shortDescription[];
+ static TrajectoryAnalysisModulePointer create();
};
} // namespace analysismodules
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff