NAMD
GlobalMasterTMD.h
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1 
7 #ifndef GLOBALMASTERTMD_H
8 #define GLOBALMASTERTMD_H
9 
10 #include "GlobalMaster.h"
11 #include "PDBData.h"
12 #include <map>
13 //#include <ext/hash_map>
14 #include <vector>
15 //namespace std { using namespace __gnu_cxx; }
16 
17 class GlobalMasterTMD : public GlobalMaster {
18 public:
21 
22 private:
23 
24  void calculate();
25  void parseAtoms(const char *file, int, bool);
26  void NewTarget(int);
27  int numatoms;
28  Vector *atompos;
29  Vector *atompos2;
30  char *altloc;
31  bool qDiffRMSD;
32  std::map <int, std::vector<int> > dmap;
33  std::map <int, BigReal > kmap;
34  std::map <int, int > altlocmap;
35  int numTMDatoms;
36  BigReal K;
37  BigReal initialRMS, finalRMS;
38  int outputFreq;
39  int currentStep, firstStep, lastStep;
40  BigReal *target;
41  BigReal *target2;
42  BigReal *weight;
43  //int *target_aid;
44  // mapping of atom id's to array positions
45  //int *aidmap;
46 };
47 #endif
Definition: Vector.h:64
double BigReal
Definition: common.h:112