--- trunk/OOPSE/utils/sysbuilder/latticeBuilder.hpp 2003/08/11 22:12:31 678 +++ trunk/OOPSE/utils/sysbuilder/latticeBuilder.hpp 2003/10/24 17:36:18 817 @@ -6,12 +6,14 @@ #define HCP_LATTICE_TYPE 3 #define HCPWATER_LATTICE_TYPE 4 #define DIAMOND_LATTICE_TYPE 5 +#define ORTHORHOMBIC_LATTICE_TYPE 6 #define UNKNOWN_LATTICE_TYPE 0 class Lattice{ public: - Lattice(int latticeType,double latticeSpacing); + Lattice(int latticeType,double latticeParameter); + Lattice(int latticeType,double latticeParameters[3]); ~Lattice(void); int getLatticePoints(double** thePosX, double** thePosY, @@ -20,10 +22,11 @@ class Lattice{ (public) int getNpoints(void){return nCellSites;} - + void setStartX(double sx) {startX = sx;} + void setStartY(double sy) {startY = sy;} + void setStartZ(double sz) {startZ = sz;} - private: @@ -31,9 +34,16 @@ class Lattice{ (public) int createBccLattice(double latticeSpacing); int createHcpLattice(double latticeSpacing); int createHcpWaterLattice(double latticeSpacing); + int createOrthorhombicLattice(double latticeSpacings[3]); int myLatticeType; double cellLength; + double cellLengthX; + double cellLengthY; + double cellLengthZ; + double startX; + double startY; + double startZ; int nCellSites; double* latticePosX; double* latticePosY;