| 1 |
gezelter |
1490 |
#ifndef __MOLOCATOR_H__ |
| 2 |
|
|
#define __MOLOCATOR_H__ |
| 3 |
|
|
|
| 4 |
|
|
#include <vector> |
| 5 |
|
|
#include "Atom.hpp" |
| 6 |
|
|
#include "DirectionalAtom.hpp" |
| 7 |
|
|
#include "MoleculeStamp.hpp" |
| 8 |
|
|
#include "Molecule.hpp" |
| 9 |
|
|
#include "Vector3d.hpp" |
| 10 |
|
|
#include "ForceFields.hpp" |
| 11 |
|
|
using namespace std; |
| 12 |
|
|
|
| 13 |
|
|
//convert lattice vector to rotation matrix |
| 14 |
|
|
void latVec2RotMat(const Vector3d& lv, double rotMat[3][3]); |
| 15 |
|
|
|
| 16 |
|
|
class MoLocator{ |
| 17 |
|
|
|
| 18 |
|
|
public: |
| 19 |
|
|
|
| 20 |
|
|
MoLocator( MoleculeStamp* theStamp, ForceFields* theFF); |
| 21 |
|
|
|
| 22 |
|
|
void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol); |
| 23 |
|
|
|
| 24 |
|
|
private: |
| 25 |
|
|
|
| 26 |
|
|
void calcRefCoords( void ); |
| 27 |
|
|
|
| 28 |
|
|
MoleculeStamp* myStamp; |
| 29 |
|
|
ForceFields* myFF; |
| 30 |
|
|
|
| 31 |
|
|
vector<Vector3d> refCoords; |
| 32 |
|
|
int nIntegrableObjects; |
| 33 |
|
|
}; |
| 34 |
|
|
|
| 35 |
|
|
#endif |
