7 #ifndef GLOBALMASTERSYMMETRY_H 8 #define GLOBALMASTERSYMMETRY_H 23 std::vector <Matrix4Symmetry> matrices;
24 std::map < int, Matrix4Symmetry > backmatrices;
27 void initialTransform();
30 void determineAverage();
31 void parseMatrix(
int,
char fileName []);
33 void parseAtoms(
const char *file,
int,
int);
35 std::map <int, std::map <int, int> > kdmap;
36 std::map <int, Position> positions;
37 std::map <int, std::vector < BigReal * > > averagePos;
38 std::map <int, BigReal *> backavg;
39 std::map <int, std::vector<int> > dmap;
40 std::map <int, BigReal * > posmap;
41 std::map <int, BigReal * > startmap;
42 std::map <int, BigReal > kmap;
43 std::map <int, std::vector <int> > simmap;
44 std::map <int, int> bmap;
48 const char *symmetrykfile;
49 int currentStep, firstStep, lastStep, firstFullStep, lastFullStep;