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"


//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;


   std::vector<Vector3d> refCoords;

  int nIntegrableObjects;

};


#endif

Revision:	1826
Committed:	Thu Dec 2 05:04:20 2004 UTC (19 years, 7 months ago) by tim
File size:	756 byte(s)
Log Message:	adding qulified name prefix std
#	Content
1	#ifndef __MOLOCATOR_H__
2
3	#define __MOLOCATOR_H__
4
5
6
7	#include <vector>
8
9	#include "primitives/Atom.hpp"
10
11	#include "primitives/DirectionalAtom.hpp"
12
13	#include "types/MoleculeStamp.hpp"
14
15	#include "primitives/Molecule.hpp"
16
17	#include "math/Vector3.hpp"
18
19	#include "UseTheForce/ForceFields.hpp"
20
21
22
23
24
25	//convert lattice vector to rotation matrix
26
27	void latVec2RotMat(const Vector3d& lv, double rotMat[3][3]);
28
29
30
31	class MoLocator{
32
33
34
35	public:
36
37
38
39	MoLocator( MoleculeStamp* theStamp, ForceFields* theFF);
40
41
42
43	void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol);
44
45
46
47	private:
48
49
50
51	void calcRefCoords( void );
52
53
54
55	MoleculeStamp* myStamp;
56
57	ForceFields* myFF;
58
59
60
61	std::vector<Vector3d> refCoords;
62
63	int nIntegrableObjects;
64
65	};
66
67
68
69	#endif
70