| 11 |
|
|
| 12 |
|
|
| 13 |
|
int i,j,k; |
| 14 |
< |
|
| 15 |
< |
double atom1Dens; |
| 16 |
< |
double atom2Dens; |
| 17 |
< |
|
| 18 |
< |
double atom1Constant; |
| 19 |
< |
double atom2Constant; |
| 20 |
< |
|
| 14 |
> |
|
| 15 |
|
double nAtom1; |
| 16 |
|
double nAtom2; |
| 17 |
|
|
| 86 |
|
atom2 ); |
| 87 |
|
exit(8); |
| 88 |
|
} |
| 89 |
< |
|
| 96 |
< |
// calculate some of the constants; |
| 97 |
< |
|
| 98 |
< |
atom1Dens = nAtom1 / boxVol; |
| 99 |
< |
atom2Dens = nAtom2 / boxVol; |
| 100 |
< |
|
| 101 |
< |
atom1Constant = ( 4.0 * M_PI * atom1Dens ) / 3.0; |
| 102 |
< |
atom2Constant = ( 4.0 * M_PI * atom2Dens ) / 3.0; |
| 103 |
< |
|
| 89 |
> |
|
| 90 |
|
// calculate the histogram |
| 91 |
|
|
| 92 |
|
for( i=startFrame; i<endFrame; i++){ |
