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 latticeSpacing);
  ~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:	678
Committed:	Mon Aug 11 22:12:31 2003 UTC (22 years, 2 months ago) by chuckv
File size:	984 byte(s)
Log Message:	Arranged sysbuilder into a subdirectory. Fixed some of sysbuilder to work with new atom allocation in libmdtools.
#	User	Rev	Content
1	chuckv	678	#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 latticeSpacing);
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