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root/group/trunk/OOPSE-3.0/src/applications/simpleBuilder/MoLocator.hpp
Revision: 1501
Committed: Tue Sep 28 23:24:25 2004 UTC (19 years, 10 months ago) by tim
File size: 731 byte(s)
Log Message:
change directory structure of application. Every executable file is replaced in seperate directory

File Contents

# 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     #include "Vector3d.hpp"
10     #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