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:	817
Committed:	Fri Oct 24 17:36:18 2003 UTC (22 years ago) by gezelter
File size:	1382 byte(s)
Log Message:	work on bilayer builder
#	Content
1	#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
19	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