4 |
|
#include "Atom.hpp" |
5 |
|
#include "SRI.hpp" |
6 |
|
#include "MoleculeStamp.hpp" |
7 |
+ |
#include "Exclude.hpp" |
8 |
|
|
9 |
|
typedef struct{ |
10 |
|
|
12 |
|
int nAtoms; // the number of atoms in the molecule |
13 |
|
int nBonds; // ... .. .. . .bonds .. .. . . . . |
14 |
|
int nBends; // . . . . .. . .bends . . . . .. . |
15 |
< |
int nTorsions // .. . . .. . . torsions . . .. . . |
16 |
< |
int nOriented; // .. . . . .. . oreineted atoms . . . |
15 |
> |
int nTorsions; // .. . . .. . . torsions . . .. . . |
16 |
> |
int nOriented; // .. . . . .. . oriented atoms . . . |
17 |
|
|
17 |
– |
|
18 |
|
Atom** myAtoms; // the array of atoms |
19 |
|
Exclude** myExcludes;// the array of Excluded pairs |
20 |
|
Bond** myBonds; // arrays of all the short range interactions |
50 |
|
int nAtoms; // the number of atoms in the molecule |
51 |
|
int nBonds; // ... .. .. . .bonds .. .. . . . . |
52 |
|
int nBends; // . . . . .. . .bends . . . . .. . |
53 |
< |
int nTorsions // .. . . .. . . torsions . . .. . . |
54 |
< |
int nOriented; // .. . . . .. . oreineted atoms . . . |
55 |
< |
|
53 |
> |
int nTorsions; // .. . . .. . . torsions . . .. . . |
54 |
> |
int nOriented; // .. . . . .. . oriented atoms . . . |
55 |
> |
int nMembers; |
56 |
|
|
57 |
|
Atom** myAtoms; // the array of atoms |
58 |
|
Bond** myBonds; // arrays of all the short range interactions |