GlobalMasterSymmetry.h

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00001 
00007 #ifndef GLOBALMASTERSYMMETRY_H
00008 #define GLOBALMASTERSYMMETRY_H
00009 
00010 #include "GlobalMaster.h"
00011 #include "PDBData.h"
00012 #include <map>
00013 #include <vector>
00014 #include "Matrix4Symmetry.h"
00015 
00016 class GlobalMasterSymmetry : public GlobalMaster {
00017 public:
00018   GlobalMasterSymmetry();
00019   ~GlobalMasterSymmetry();
00020 
00021 private:
00022 //  map <int, vector <Matrix4Symmetry> > matrices;
00023   std::vector <Matrix4Symmetry> matrices;
00024   std::map < int, Matrix4Symmetry > backmatrices;
00025 
00026   bool gluInvertMatrix(const BigReal [16], BigReal invOut[16]);
00027   void initialTransform();
00028   void backTransform();
00029  // void alignMonomers();
00030   void determineAverage();  
00031   void parseMatrix(int, char fileName []);
00032   void calculate();
00033   void parseAtoms(const char *file, int, int);
00034 
00035   std::map <int, std::map <int, int> > kdmap; //domain/atomid/k
00036   std::map <int, Position> positions; //atomid/position
00037   std::map <int, std::vector < BigReal * > > averagePos;
00038   std::map <int, BigReal *> backavg;
00039   std::map <int, std::vector<int>  > dmap;
00040   std::map <int, BigReal * > posmap;
00041   std::map <int, BigReal * > startmap;
00042   std::map <int, BigReal > kmap;
00043   std::map <int, std::vector <int> > simmap;
00044   std::map <int, int> bmap;
00045 
00046 
00047   BigReal K;
00048   const char *symmetrykfile;
00049   int currentStep, firstStep, lastStep, firstFullStep, lastFullStep;
00050   bool scaleForces;
00051 };
00052 #endif

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