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 UNKNOWN_LATTICE_TYPE  0

class Lattice{

public:
  Lattice(int latticeType,double latticeParameter);
  ~Lattice(void);
  
  int getLatticePoints(double** thePosX, double** thePosY,
                                double** thePosZ,
                                int ix, int iy, int iz);

  int getNpoints(void){return nCellSites;}


private:

  
  int createFccLattice(double latticeSpacing);
  int createBccLattice(double latticeSpacing);
  int createHcpLattice(double latticeSpacing);
  int createHcpWaterLattice(double latticeSpacing);

  int myLatticeType;
  double cellLength;
  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:	700
Committed:	Mon Aug 18 20:59:47 2003 UTC (20 years, 10 months ago) by chuckv
File size:	986 byte(s)
Log Message:	Fixed sysBuild -bilayer works. Nanobuilder still broke.
#	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 UNKNOWN_LATTICE_TYPE 0
10
11	class Lattice{
12
13	public:
14	Lattice(int latticeType,double latticeParameter);
15	~Lattice(void);
16
17	int getLatticePoints(double thePosX, double thePosY,
18	double** thePosZ,
19	int ix, int iy, int iz);
20
21	int getNpoints(void){return nCellSites;}
22
23
24
25
26
27	private:
28
29
30	int createFccLattice(double latticeSpacing);
31	int createBccLattice(double latticeSpacing);
32	int createHcpLattice(double latticeSpacing);
33	int createHcpWaterLattice(double latticeSpacing);
34
35	int myLatticeType;
36	double cellLength;
37	int nCellSites;
38	double* latticePosX;
39	double* latticePosY;
40	double* latticePosZ;
41
42	struct unitCell{
43	double* sx;
44	double* sy;
45	double* sz;
46	double* s_ex;
47	double* s_ey;
48	double* s_ez;
49	}thisUnitCell;
50
51
52	};
53
54
55	#endif