| 6 |
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#include "cosCorr.h" |
| 7 |
|
|
| 8 |
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void cosCorr( char* out_prefix, char* atom1, char* atom2, |
| 9 |
< |
struct xyz_frame* frames, int nFrames ){ |
| 9 |
> |
struct xyz_frame* frames, int nFrames, |
| 10 |
> |
int startFrame, int endFrame ){ |
| 11 |
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|
| 12 |
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|
| 13 |
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int i,j,k; |
| 14 |
< |
|
| 14 |
< |
double atom1Dens; |
| 15 |
< |
double atom2Dens; |
| 16 |
< |
|
| 17 |
< |
double atom1Constant; |
| 18 |
< |
double atom2Constant; |
| 19 |
< |
|
| 14 |
> |
|
| 15 |
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double nAtom1; |
| 16 |
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double nAtom2; |
| 17 |
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|
| 86 |
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atom2 ); |
| 87 |
|
exit(8); |
| 88 |
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} |
| 89 |
< |
|
| 95 |
< |
// calculate some of the constants; |
| 96 |
< |
|
| 97 |
< |
atom1Dens = nAtom1 / boxVol; |
| 98 |
< |
atom2Dens = nAtom2 / boxVol; |
| 99 |
< |
|
| 100 |
< |
atom1Constant = ( 4.0 * M_PI * atom1Dens ) / 3.0; |
| 101 |
< |
atom2Constant = ( 4.0 * M_PI * atom2Dens ) / 3.0; |
| 102 |
< |
|
| 89 |
> |
|
| 90 |
|
// calculate the histogram |
| 91 |
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|
| 92 |
< |
for( i=0; i<nFrames; i++){ |
| 92 |
> |
for( i=startFrame; i<endFrame; i++){ |
| 93 |
|
for( j=0; j<(frames[i].nAtoms-1); j++ ){ |
| 94 |
|
|
| 95 |
|
if( !strcmp( frames[0].names[j], atom1 ) ){ |
