applications/simpleBuilder/MoLocator.hpp

#ifndef __MOLOCATOR_H__
#define __MOLOCATOR_H__

#include <vector>
#include "primitives/Atom.hpp"
#include "primitives/DirectionalAtom.hpp"
#include "types/MoleculeStamp.hpp"
#include "primitives/Molecule.hpp"
#include "math/Vector3.hpp"
#include "UseTheForce/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:	1674
Committed:	Thu Oct 28 19:06:59 2004 UTC (19 years, 8 months ago) by tim
Original Path:	*trunk/OOPSE-2.0/src/applications/simpleBuilder/MoLocator.hpp*
File size:	735 byte(s)
Log Message:	STL next_permutation like next_combination is working
#	User	Rev	Content
1	tim	1501	#ifndef __MOLOCATOR_H__
2			#define __MOLOCATOR_H__
3
4			#include <vector>
5			#include "primitives/Atom.hpp"
6			#include "primitives/DirectionalAtom.hpp"
7			#include "types/MoleculeStamp.hpp"
8			#include "primitives/Molecule.hpp"
9	tim	1674	#include "math/Vector3.hpp"
10	tim	1501	#include "UseTheForce/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