294 |
|
if (posOnly_){ |
295 |
|
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
296 |
|
atomInfo = atomData->nextAtomInfo(i) ) { |
297 |
< |
sprintf(buffer, |
297 |
> |
if (atomInfo->hasCharge) { |
298 |
> |
sprintf(buffer, |
299 |
> |
"%s%15.8f%15.8f%15.8f%15.8f", |
300 |
> |
atomInfo->atomTypeName.c_str(), |
301 |
> |
atomInfo->pos[0], |
302 |
> |
atomInfo->pos[1], |
303 |
> |
atomInfo->pos[2], |
304 |
> |
atomInfo->charge); |
305 |
> |
} else { |
306 |
> |
sprintf(buffer, |
307 |
|
"%s%15.8f%15.8f%15.8f", |
308 |
|
atomInfo->atomTypeName.c_str(), |
309 |
|
atomInfo->pos[0], |
310 |
|
atomInfo->pos[1], |
311 |
|
atomInfo->pos[2]); |
312 |
+ |
} |
313 |
|
frame.push_back(buffer); |
314 |
|
} |
315 |
|
}else{ |
316 |
|
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
317 |
|
atomInfo = atomData->nextAtomInfo(i) ) { |
318 |
+ |
if (atomInfo->hasCharge) { |
319 |
|
sprintf(buffer, |
320 |
+ |
"%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f", |
321 |
+ |
atomInfo->atomTypeName.c_str(), |
322 |
+ |
atomInfo->pos[0], |
323 |
+ |
atomInfo->pos[1], |
324 |
+ |
atomInfo->pos[2], |
325 |
+ |
atomInfo->charge, |
326 |
+ |
atomInfo->dipole[0], |
327 |
+ |
atomInfo->dipole[1], |
328 |
+ |
atomInfo->dipole[2]); |
329 |
+ |
} else { |
330 |
+ |
sprintf(buffer, |
331 |
|
"%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f", |
332 |
|
atomInfo->atomTypeName.c_str(), |
333 |
|
atomInfo->pos[0], |
336 |
|
atomInfo->dipole[0], |
337 |
|
atomInfo->dipole[1], |
338 |
|
atomInfo->dipole[2]); |
339 |
+ |
} |
340 |
|
frame.push_back(buffer); |
341 |
|
} |
342 |
|
} |