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" |
11 |
– |
using namespace std; |
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 |
< |
vector<Vector3d> refCoords; |
59 |
> |
|
60 |
> |
|
61 |
> |
std::vector<Vector3d> refCoords; |
62 |
> |
|
63 |
|
int nIntegrableObjects; |
64 |
+ |
|
65 |
|
}; |
66 |
|
|
67 |
+ |
|
68 |
+ |
|
69 |
|
#endif |
70 |
+ |
|