utils/sysbuilder/latticeBuilder.hpp

#ifndef __LATTICEBUILDER_H__
#define __LATTICEBUILDER_H__

#define FCC_LATTICE_TYPE  1
#define BCC_LATTICE_TYPE  2
#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 latticeParameter);
  Lattice(int latticeType,double latticeParameters[3]);
  ~Lattice(void);

  int getLatticePoints(double** thePosX, double** thePosY,
                                double** thePosZ,
                                int ix, int iy, int iz);

  int getNpoints(void){return nCellSites;}

  void setStartX(double sx) {startX = sx;}
  void setStartY(double sy) {startY = sy;}
  void setStartZ(double sz) {startZ = sz;}
  

private:

  
  int createFccLattice(double latticeSpacing);
  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;
  double* latticePosZ;

  struct unitCell{
    double* sx;
    double* sy;
    double* sz;
    double* s_ex;
    double* s_ey;
    double* s_ez;
  }thisUnitCell;


};


#endif
Revision:	1427
Committed:	Wed Jul 28 18:42:59 2004 UTC (19 years, 11 months ago) by tim
File size:	1380 byte(s)
Log Message:	SimpleBuilder in progress
#	User	Rev	Content
1	gezelter	1334	#ifndef __LATTICEBUILDER_H__
2			#define __LATTICEBUILDER_H__
3
4			#define FCC_LATTICE_TYPE 1
5			#define BCC_LATTICE_TYPE 2
6			#define HCP_LATTICE_TYPE 3
7			#define HCPWATER_LATTICE_TYPE 4
8			#define DIAMOND_LATTICE_TYPE 5
9			#define ORTHORHOMBIC_LATTICE_TYPE 6
10			#define UNKNOWN_LATTICE_TYPE 0
11
12			class Lattice{
13
14			public:
15			Lattice(int latticeType,double latticeParameter);
16			Lattice(int latticeType,double latticeParameters[3]);
17			~Lattice(void);
18	tim	1427
19	gezelter	1334	int getLatticePoints(double thePosX, double thePosY,
20			double** thePosZ,
21			int ix, int iy, int iz);
22
23			int getNpoints(void){return nCellSites;}
24
25			void setStartX(double sx) {startX = sx;}
26			void setStartY(double sy) {startY = sy;}
27			void setStartZ(double sz) {startZ = sz;}
28
29
30			private:
31
32
33			int createFccLattice(double latticeSpacing);
34			int createBccLattice(double latticeSpacing);
35			int createHcpLattice(double latticeSpacing);
36			int createHcpWaterLattice(double latticeSpacing);
37			int createOrthorhombicLattice(double latticeSpacings[3]);
38
39			int myLatticeType;
40			double cellLength;
41			double cellLengthX;
42			double cellLengthY;
43			double cellLengthZ;
44			double startX;
45			double startY;
46			double startZ;
47			int nCellSites;
48			double* latticePosX;
49			double* latticePosY;
50			double* latticePosZ;
51
52			struct unitCell{
53			double* sx;
54			double* sy;
55			double* sz;
56			double* s_ex;
57			double* s_ey;
58			double* s_ez;
59			}thisUnitCell;
60
61
62			};
63
64
65			#endif