279 |
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//create SimInfo |
280 |
|
SimInfo * info = new SimInfo(ff, simParams); |
281 |
|
|
282 |
< |
//gather parameters (SimCreator only retrieves part of the parameters) |
282 |
> |
//gather parameters (SimCreator only retrieves part of the |
283 |
> |
//parameters) |
284 |
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gatherParameters(info, mdFileName); |
285 |
|
|
286 |
|
//divide the molecules and determine the global index of molecules |
292 |
|
createMolecules(info); |
293 |
|
|
294 |
|
|
295 |
< |
//allocate memory for DataStorage(circular reference, need to break it) |
295 |
> |
//allocate memory for DataStorage(circular reference, need to |
296 |
> |
//break it) |
297 |
|
info->setSnapshotManager(new SimSnapshotManager(info)); |
298 |
|
|
299 |
< |
//set the global index of atoms, rigidbodies and cutoffgroups (only need to be set once, the |
300 |
< |
//global index will never change again). Local indices of atoms and rigidbodies are already set by |
301 |
< |
//MoleculeCreator class which actually delegates the responsibility to LocalIndexManager. |
299 |
> |
//set the global index of atoms, rigidbodies and cutoffgroups |
300 |
> |
//(only need to be set once, the global index will never change |
301 |
> |
//again). Local indices of atoms and rigidbodies are already set |
302 |
> |
//by MoleculeCreator class which actually delegates the |
303 |
> |
//responsibility to LocalIndexManager. |
304 |
|
setGlobalIndex(info); |
305 |
|
|
306 |
< |
//Alought addExculdePairs is called inside SimInfo's addMolecule method, at that point |
307 |
< |
//atoms don't have the global index yet (their global index are all initialized to -1). |
308 |
< |
//Therefore we have to call addExcludePairs explicitly here. A way to work around is that |
309 |
< |
//we can determine the beginning global indices of atoms before they get created. |
306 |
> |
//Although addExcludePairs is called inside SimInfo's addMolecule |
307 |
> |
//method, at that point atoms don't have the global index yet |
308 |
> |
//(their global index are all initialized to -1). Therefore we |
309 |
> |
//have to call addExcludePairs explicitly here. A way to work |
310 |
> |
//around is that we can determine the beginning global indices of |
311 |
> |
//atoms before they get created. |
312 |
|
SimInfo::MoleculeIterator mi; |
313 |
|
Molecule* mol; |
314 |
|
for (mol= info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |