12 |
|
// constant boxSize |
13 |
|
|
14 |
|
void GofR( char* out_prefix, char* atom1, char* atom2, |
15 |
< |
struct xyz_frame* frames, int nFrames ){ |
15 |
> |
struct xyz_frame* frames, int nFrames, |
16 |
> |
int startFrame, int endFrame ){ |
17 |
|
|
18 |
|
int i,j,k; |
19 |
|
|
135 |
|
|
136 |
|
// calculate the histogram |
137 |
|
|
138 |
< |
for( i=0; i<nFrames; i++){ |
138 |
> |
for( i=startFrame; i<endFrame; i++){ |
139 |
|
for( j=0; j<(frames[i].nAtoms-1); j++ ){ |
140 |
|
|
141 |
|
if( !strcmp( frames[0].names[j], atom1 ) ){ |
253 |
|
|
254 |
|
// calculate the histogram |
255 |
|
|
256 |
< |
for( i=0; i<nFrames; i++){ |
256 |
> |
for( i=startFrame; i<endFrame; i++){ |
257 |
|
for( j=0; j<(frames[i].nAtoms-1); j++ ){ |
258 |
|
|
259 |
|
if( !strcmp( frames[0].names[j], allAtom ) ){ |
349 |
|
|
350 |
|
// calculate the histogram |
351 |
|
|
352 |
< |
for( i=0; i<nFrames; i++){ |
352 |
> |
for( i=startFrame; i<endFrame; i++){ |
353 |
|
for( j=0; j<(frames[i].nAtoms-1); j++ ){ |
354 |
|
|
355 |
|
rxj = frames[i].r[j].x; |