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 (21 years, 3 months ago) by tim
File size:	680 byte(s)
Log Message:	working version of simpleBuilder
#	User	Rev	Content
1	gezelter	1334	#ifndef __MOLOCATOR_H__
2			#define __MOLOCATOR_H__
3
4	tim	1427	#include <vector>
5	gezelter	1334	#include "Atom.hpp"
6			#include "DirectionalAtom.hpp"
7			#include "MoleculeStamp.hpp"
8	tim	1427	#include "Molecule.hpp"
9			#include "Vector3d.hpp"
10			#include "ForceFields.hpp"
11			using namespace std;
12	gezelter	1334
13	tim	1435	//convert lattice vector to rotation matrix
14			void latVec2RotMat(const Vector3d& lv, double rotMat[3][3]);
15
16	gezelter	1334	class MoLocator{
17
18			public:
19
20	tim	1427	MoLocator( MoleculeStamp* theStamp, ForceFields* theFF);
21	gezelter	1334
22	tim	1427	void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol);
23	tim	1432
24	gezelter	1334	private:
25
26			void calcRefCoords( void );
27	tim	1435
28	gezelter	1334	MoleculeStamp* myStamp;
29	tim	1427	ForceFields* myFF;
30	gezelter	1334
31	tim	1427	vector<Vector3d> refCoords;
32			int nIntegrableObjects;
33	gezelter	1334	};
34
35			#endif