| 1 | 
tim | 
1423 | 
#ifndef _BASELATTICE_H_ | 
| 2 | 
  | 
  | 
#define _BASELATTICE_H_ | 
| 3 | 
  | 
  | 
 | 
| 4 | 
  | 
  | 
#include <vector> | 
| 5 | 
  | 
  | 
 | 
| 6 | 
  | 
  | 
using namespace std; | 
| 7 | 
  | 
  | 
 | 
| 8 | 
  | 
  | 
class BaseLattice{ | 
| 9 | 
  | 
  | 
  protected: | 
| 10 | 
  | 
  | 
    BaseLattice(){ | 
| 11 | 
  | 
  | 
      setStart(0, 0, 0); | 
| 12 | 
  | 
  | 
    } | 
| 13 | 
  | 
  | 
     | 
| 14 | 
  | 
  | 
  public: | 
| 15 | 
  | 
  | 
 | 
| 16 | 
  | 
  | 
    //virtual destructor of BaseLattice | 
| 17 | 
  | 
  | 
    virtual ~BaseLattice() {} | 
| 18 | 
  | 
  | 
 | 
| 19 | 
  | 
  | 
    //get lattice type | 
| 20 | 
  | 
  | 
    virtual string getLatticeType() = 0; | 
| 21 | 
  | 
  | 
     | 
| 22 | 
  | 
  | 
    int getNumSitesPerCell() {return nCellSites;} | 
| 23 | 
  | 
  | 
 | 
| 24 | 
  | 
  | 
    void getLatticePoints(vector<double>& latticePosX, vector<double>& latticePosY, vector<double>& latticePosZ,  | 
| 25 | 
  | 
  | 
                                  int nx, int ny, int nz); | 
| 26 | 
  | 
  | 
     | 
| 27 | 
  | 
  | 
    //get lattice constant of unit cell | 
| 28 | 
  | 
  | 
    vector<double> getLatticeConstant() =0; | 
| 29 | 
  | 
  | 
 | 
| 30 | 
  | 
  | 
    //set lattice constant of unit cell | 
| 31 | 
  | 
  | 
    void setLatticeConstant(const vector<double>& lc)=0; | 
| 32 | 
  | 
  | 
 | 
| 33 | 
  | 
  | 
    //get origin of unit cell | 
| 34 | 
  | 
  | 
    void getStart(double& sx, double& sy, double& sz){ | 
| 35 | 
  | 
  | 
      sx = startX; | 
| 36 | 
  | 
  | 
      sy = startY; | 
| 37 | 
  | 
  | 
      sz = startZ;       | 
| 38 | 
  | 
  | 
    } | 
| 39 | 
  | 
  | 
 | 
| 40 | 
  | 
  | 
    //set origin of unit cell | 
| 41 | 
  | 
  | 
    void setStart(double sx, double sy, double sz){ | 
| 42 | 
  | 
  | 
      startX = sx; | 
| 43 | 
  | 
  | 
      startY = sy; | 
| 44 | 
  | 
  | 
      startZ = sz; | 
| 45 | 
  | 
  | 
    } | 
| 46 | 
  | 
  | 
 | 
| 47 | 
  | 
  | 
  protected: | 
| 48 | 
  | 
  | 
    virtual void update() =0; | 
| 49 | 
  | 
  | 
     | 
| 50 | 
  | 
  | 
  protected: | 
| 51 | 
  | 
  | 
    int nCellSites; | 
| 52 | 
  | 
  | 
    double startX; | 
| 53 | 
  | 
  | 
    double startY; | 
| 54 | 
  | 
  | 
    double startZ; | 
| 55 | 
  | 
  | 
     | 
| 56 | 
  | 
  | 
}; | 
| 57 | 
  | 
  | 
 | 
| 58 | 
  | 
  | 
 | 
| 59 | 
  | 
  | 
#endif |