GlobalMasterTMD.h

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00001 
00007 #ifndef GLOBALMASTERTMD_H
00008 #define GLOBALMASTERTMD_H
00009 
00010 #include "GlobalMaster.h"
00011 #include "PDBData.h"
00012 #include <map>
00013 //#include <ext/hash_map>
00014 #include <vector>
00015 //namespace std { using namespace __gnu_cxx; }
00016 
00017 class GlobalMasterTMD : public GlobalMaster {
00018 public:
00019   GlobalMasterTMD();
00020   ~GlobalMasterTMD();
00021 
00022 private:
00023  
00024   void calculate();
00025   void parseAtoms(const char *file, int, bool);
00026   void NewTarget(int);
00027   int numatoms;
00028   Vector *atompos;
00029   Vector *atompos2;
00030   char *altloc;
00031   bool qDiffRMSD;
00032   std::map <int, std::vector<int>  > dmap;
00033   std::map <int, BigReal > kmap;
00034   std::map <int, int > altlocmap;
00035   int numTMDatoms;
00036   BigReal K;
00037   BigReal initialRMS, finalRMS;
00038   int outputFreq;
00039   int currentStep, firstStep, lastStep;
00040   BigReal *target;
00041   BigReal *target2;
00042   BigReal *weight;
00043   //int *target_aid;
00044   // mapping of atom id's to array positions
00045   //int *aidmap;
00046 };
00047 #endif

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