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root/group/branches/new_design/OOPSE-2.0/src/applications/simpleBuilder/MoLocator.hpp
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Comparing:
trunk/OOPSE-2.0/src/applications/simpleBuilder/MoLocator.hpp (file contents), Revision 1501 by tim, Tue Sep 28 23:24:25 2004 UTC vs.
branches/new_design/OOPSE-2.0/src/applications/simpleBuilder/MoLocator.hpp (file contents), Revision 1824 by tim, Thu Dec 2 03:12:25 2004 UTC

# Line 1 | Line 1
1 < #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
1 > #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 "math/Vector3.hpp"
10 > #include "UseTheForce/ForceFields.hpp"
11 >
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

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