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 |
– |
|
19 |
|
Atom** myAtoms; // the array of atoms |
20 |
|
Exclude** myExcludes;// the array of Excluded pairs |
21 |
|
Bond** myBonds; // arrays of all the short range interactions |
58 |
|
|
59 |
|
void printMe( void ); |
60 |
|
|
61 |
< |
double* getCOM(); |
62 |
< |
void moveCOM(double* delta); |
61 |
> |
void getCOM( double COM[3] ); |
62 |
> |
void moveCOM(double delta[3]); |
63 |
|
|
64 |
|
private: |
65 |
|
|
80 |
|
Torsion** myTorsions; |
81 |
|
Exclude** myExcludes; // array of the excluded pairs of long range forces |
82 |
|
|
85 |
– |
double* COM; |
83 |
|
}; |
84 |
|
|
85 |
|
#endif |