Select();
virtual ~Select();
- virtual void initOptions(Options *options,
+ virtual void initOptions(Options *options,
TrajectoryAnalysisSettings *settings);
- virtual void optionsFinished(Options *options,
+ virtual void optionsFinished(Options *options,
TrajectoryAnalysisSettings *settings);
virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
- const TopologyInformation &top);
+ const TopologyInformation &top);
virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
TrajectoryAnalysisModuleData *pdata);
virtual void writeOutput();
private:
- SelectionList sel_;
- SelectionOptionInfo *selOpt_;
-
- std::string fnSize_;
- std::string fnFrac_;
- std::string fnIndex_;
- std::string fnNdx_;
- std::string fnMask_;
- std::string fnOccupancy_;
- std::string fnPDB_;
- bool bDump_;
- bool bTotNorm_;
- bool bFracNorm_;
- bool bResInd_;
- std::string resNumberType_;
- std::string pdbAtoms_;
-
- const TopologyInformation *top_;
- std::vector<int> totsize_;
- AnalysisData sdata_;
- AnalysisData cdata_;
- AnalysisData idata_;
- AnalysisData mdata_;
+ SelectionList sel_;
+ SelectionOptionInfo *selOpt_;
+
+ std::string fnSize_;
+ std::string fnFrac_;
+ std::string fnIndex_;
+ std::string fnNdx_;
+ std::string fnMask_;
+ std::string fnOccupancy_;
+ std::string fnPDB_;
+ bool bDump_;
+ bool bTotNorm_;
+ bool bFracNorm_;
+ bool bResInd_;
+ std::string resNumberType_;
+ std::string pdbAtoms_;
+
+ const TopologyInformation *top_;
+ std::vector<int> totsize_;
+ AnalysisData sdata_;
+ AnalysisData cdata_;
+ AnalysisData idata_;
+ AnalysisData mdata_;
AnalysisDataAverageModulePointer occupancyModule_;
};