14 |
|
void GofR( char* out_prefix, char* atom1, char* atom2, |
15 |
|
struct xyz_frame* frames, int nFrames ){ |
16 |
|
|
17 |
< |
int i,j,k,l; |
17 |
> |
int i,j,k; |
18 |
|
|
19 |
|
enum g_types { all_all, atom_all, atom_atom }; |
20 |
|
enum g_types the_type; |
36 |
|
double boxVol; |
37 |
|
double shortBox; |
38 |
|
|
39 |
+ |
double rxj, ryj, rzj; |
40 |
|
double dx, dy, dz; |
41 |
|
double distSqr; |
42 |
|
double dist; |
103 |
|
for( i=0; i<frames[0].nAtoms; i++ ){ |
104 |
|
|
105 |
|
if( !strcmp( frames[0].names[i], atom1 ) ) nAtom1++; |
106 |
< |
else if( !strcmp( frames[0].names[i], atom2 ) ) nAtom2++; |
106 |
> |
if( !strcmp( frames[0].names[i], atom2 ) ) nAtom2++; |
107 |
|
} |
108 |
|
|
109 |
|
if( !nAtom1 ){ |
136 |
|
|
137 |
|
for( i=0; i<nFrames; i++){ |
138 |
|
for( j=0; j<(frames[i].nAtoms-1); j++ ){ |
139 |
< |
for( k=j+1; k< frames[i].nAtoms; k++ ){ |
139 |
> |
|
140 |
> |
if( !strcmp( frames[0].names[j], atom1 ) ){ |
141 |
> |
|
142 |
> |
rxj = frames[i].r[j].x; |
143 |
> |
ryj = frames[i].r[j].y; |
144 |
> |
rzj = frames[i].r[j].z; |
145 |
|
|
146 |
< |
if( !strcmp( frames[0].names[j], atom1 ) ){ |
146 |
> |
for( k=j+1; k< frames[i].nAtoms; k++ ){ |
147 |
> |
|
148 |
|
if( !strcmp( frames[0].names[k], atom2 ) ){ |
149 |
|
|
150 |
< |
dx = frames[i].r[j].x - frames[i].r[k].x; |
151 |
< |
dy = frames[i].r[j].y - frames[i].r[k].y; |
152 |
< |
dz = frames[i].r[j].z - frames[i].r[k].z; |
150 |
> |
dx = rxj - frames[i].r[k].x; |
151 |
> |
dy = ryj - frames[i].r[k].y; |
152 |
> |
dz = rzj - frames[i].r[k].z; |
153 |
|
|
154 |
|
map( &dx, &dy, &dz, |
155 |
|
frames[i].boxX, frames[i].boxY, frames[i].boxZ ); |
162 |
|
if( bin < GofRBins ) histogram[bin] += 2; |
163 |
|
} |
164 |
|
} |
165 |
< |
|
166 |
< |
else if( !strcmp( frames[0].names[j], atom2 ) ){ |
165 |
> |
} |
166 |
> |
|
167 |
> |
else if( !strcmp( frames[0].names[j], atom2 ) ){ |
168 |
> |
|
169 |
> |
rxj = frames[i].r[j].x; |
170 |
> |
ryj = frames[i].r[j].y; |
171 |
> |
rzj = frames[i].r[j].z; |
172 |
> |
|
173 |
> |
for( k=j+1; k< frames[i].nAtoms; k++ ){ |
174 |
> |
|
175 |
|
if( !strcmp( frames[0].names[k], atom1 ) ){ |
176 |
|
|
177 |
< |
dx = frames[i].r[j].x - frames[i].r[k].x; |
178 |
< |
dy = frames[i].r[j].y - frames[i].r[k].y; |
179 |
< |
dz = frames[i].r[j].z - frames[i].r[k].z; |
177 |
> |
dx = rxj - frames[i].r[k].x; |
178 |
> |
dy = ryj - frames[i].r[k].y; |
179 |
> |
dz = rzj - frames[i].r[k].z; |
180 |
|
|
181 |
|
map( &dx, &dy, &dz, |
182 |
|
frames[i].boxX, frames[i].boxY, frames[i].boxZ ); |
254 |
|
|
255 |
|
for( i=0; i<nFrames; i++){ |
256 |
|
for( j=0; j<(frames[i].nAtoms-1); j++ ){ |
257 |
< |
for( k=j+1; k< frames[i].nAtoms; k++ ){ |
257 |
> |
|
258 |
> |
if( !strcmp( frames[0].names[j], allAtom ) ){ |
259 |
|
|
260 |
< |
if( !strcmp( frames[0].names[j], allAtom ) ){ |
261 |
< |
|
262 |
< |
dx = frames[i].r[j].x - frames[i].r[k].x; |
263 |
< |
dy = frames[i].r[j].y - frames[i].r[k].y; |
264 |
< |
dz = frames[i].r[j].z - frames[i].r[k].z; |
260 |
> |
rxj = frames[i].r[j].x; |
261 |
> |
ryj = frames[i].r[j].y; |
262 |
> |
rzj = frames[i].r[j].z; |
263 |
> |
|
264 |
> |
for( k=j+1; k< frames[i].nAtoms; k++ ){ |
265 |
> |
|
266 |
> |
dx = rxj - frames[i].r[k].x; |
267 |
> |
dy = ryj - frames[i].r[k].y; |
268 |
> |
dz = rzj - frames[i].r[k].z; |
269 |
|
|
270 |
|
map( &dx, &dy, &dz, |
271 |
|
frames[i].boxX, frames[i].boxY, frames[i].boxZ ); |
277 |
|
bin = (int)( dist / delR ); |
278 |
|
if( bin < GofRBins ) histogram[bin] += 2; |
279 |
|
} |
280 |
+ |
} |
281 |
|
|
282 |
< |
else if( !strcmp( frames[0].names[k], allAtom ) ){ |
282 |
> |
else{ |
283 |
> |
|
284 |
> |
rxj = frames[i].r[j].x; |
285 |
> |
ryj = frames[i].r[j].y; |
286 |
> |
rzj = frames[i].r[j].z; |
287 |
> |
|
288 |
> |
for( k=j+1; k< frames[i].nAtoms; k++ ){ |
289 |
|
|
290 |
< |
dx = frames[i].r[j].x - frames[i].r[k].x; |
291 |
< |
dy = frames[i].r[j].y - frames[i].r[k].y; |
292 |
< |
dz = frames[i].r[j].z - frames[i].r[k].z; |
293 |
< |
|
294 |
< |
map( &dx, &dy, &dz, |
295 |
< |
frames[i].boxX, frames[i].boxY, frames[i].boxZ ); |
296 |
< |
|
297 |
< |
distSqr = (dx * dx) + (dy * dy) + (dz * dz); |
298 |
< |
dist = sqrt( distSqr ); |
299 |
< |
|
300 |
< |
// add to the appropriate bin |
301 |
< |
bin = (int)( dist / delR ); |
302 |
< |
if( bin < GofRBins ) histogram[bin] += 2; |
290 |
> |
if( !strcmp( frames[0].names[k], allAtom ) ){ |
291 |
> |
|
292 |
> |
dx = rxj - frames[i].r[k].x; |
293 |
> |
dy = ryj - frames[i].r[k].y; |
294 |
> |
dz = rzj - frames[i].r[k].z; |
295 |
> |
|
296 |
> |
map( &dx, &dy, &dz, |
297 |
> |
frames[i].boxX, frames[i].boxY, frames[i].boxZ ); |
298 |
> |
|
299 |
> |
distSqr = (dx * dx) + (dy * dy) + (dz * dz); |
300 |
> |
dist = sqrt( distSqr ); |
301 |
> |
|
302 |
> |
// add to the appropriate bin |
303 |
> |
bin = (int)( dist / delR ); |
304 |
> |
if( bin < GofRBins ) histogram[bin] += 2; |
305 |
> |
} |
306 |
|
} |
307 |
|
} |
308 |
|
} |
350 |
|
|
351 |
|
for( i=0; i<nFrames; i++){ |
352 |
|
for( j=0; j<(frames[i].nAtoms-1); j++ ){ |
353 |
+ |
|
354 |
+ |
rxj = frames[i].r[j].x; |
355 |
+ |
ryj = frames[i].r[j].y; |
356 |
+ |
rzj = frames[i].r[j].z; |
357 |
+ |
|
358 |
|
for( k=j+1; k< frames[i].nAtoms; k++ ){ |
359 |
< |
|
360 |
< |
dx = frames[i].r[j].x - frames[i].r[k].x; |
361 |
< |
dy = frames[i].r[j].y - frames[i].r[k].y; |
362 |
< |
dz = frames[i].r[j].z - frames[i].r[k].z; |
363 |
< |
|
359 |
> |
|
360 |
> |
dx = rxj - frames[i].r[k].x; |
361 |
> |
dy = ryj - frames[i].r[k].y; |
362 |
> |
dz = rzj - frames[i].r[k].z; |
363 |
> |
|
364 |
|
map( &dx, &dy, &dz, |
365 |
|
frames[i].boxX, frames[i].boxY, frames[i].boxZ ); |
366 |
|
|
414 |
|
fclose( out_file ); |
415 |
|
} |
416 |
|
|
382 |
– |
|
383 |
– |
void map( double *x, double *y, double *z, |
384 |
– |
double boxX, double boxY, double boxZ ){ |
385 |
– |
|
386 |
– |
*x -= boxX * copysign(1.0,*x) * floor( fabs( *x/boxX ) + 0.5 ); |
387 |
– |
*y -= boxY * copysign(1.0,*y) * floor( fabs( *y/boxY ) + 0.5 ); |
388 |
– |
*z -= boxZ * copysign(1.0,*z) * floor( fabs( *z/boxZ ) + 0.5 ); |
389 |
– |
|
390 |
– |
} |