utils/sysbuilder/MoLocator.hpp

#ifndef __MOLOCATOR_H__
#define __MOLOCATOR_H__

#include <vector>
#include "Atom.hpp"
#include "DirectionalAtom.hpp"
#include "MoleculeStamp.hpp"
#include "Molecule.hpp"
#include "Vector3d.hpp"
#include "ForceFields.hpp"
using namespace std;

//convert lattice vector to rotation matrix
void latVec2RotMat(const Vector3d& lv, double rotMat[3][3]);

class MoLocator{
  
public:
  
  MoLocator( MoleculeStamp* theStamp, ForceFields* theFF);

  void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol);

private:
  
  void calcRefCoords( void );
  
  MoleculeStamp* myStamp;
  ForceFields* myFF;

  vector<Vector3d> refCoords;
  int nIntegrableObjects;
};

#endif
Revision:	1435
Committed:	Thu Jul 29 18:16:16 2004 UTC (19 years, 11 months ago) by tim
File size:	680 byte(s)
Log Message:	working version of simpleBuilder
#	Content
1	#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