15 |
|
int nTorsions; // .. . . .. . . torsions . . .. . . |
16 |
|
int nOriented; // .. . . . .. . oriented atoms . . . |
17 |
|
int nExcludes; // . . .. . . . .exclude pairs.. . . . |
18 |
+ |
|
19 |
+ |
double* COM; // the location of the center of mass of the molecule |
20 |
|
|
21 |
|
Atom** myAtoms; // the array of atoms |
22 |
|
Exclude** myExcludes;// the array of Excluded pairs |
59 |
|
double getPotential( void ); |
60 |
|
|
61 |
|
void printMe( void ); |
60 |
– |
|
62 |
|
|
63 |
+ |
double* getCOM(); |
64 |
+ |
void moveCOM(double* delta); |
65 |
+ |
|
66 |
|
private: |
67 |
|
|
68 |
|
int stampID; // the ID in the BASS component stamp array |
82 |
|
Torsion** myTorsions; |
83 |
|
Exclude** myExcludes; // array of the excluded pairs of long range forces |
84 |
|
|
85 |
+ |
double* COM; |
86 |
|
}; |
87 |
|
|
88 |
|
#endif |