147 |
|
//MoleculeCreator class which actually delegates the responsibility to LocalIndexManager. |
148 |
|
setGlobalIndex(info); |
149 |
|
|
150 |
+ |
//Alought addExculdePairs is called inside SimInfo's addMolecule method, at that point |
151 |
+ |
//atoms don't have the global index yet (their global index are all initialized to -1). |
152 |
+ |
//Therefore we have to call addExcludePairs explicitly here. A way to work around is that |
153 |
+ |
//we can determine the beginning global indices of atoms before they get created. |
154 |
+ |
SimInfo::MoleculeIterator mi; |
155 |
+ |
Molecule* mol; |
156 |
+ |
for (mol= info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
157 |
+ |
info->addExcludePairs(mol); |
158 |
+ |
} |
159 |
|
|
160 |
|
|
161 |
|
//load initial coordinates, some extra information are pushed into SimInfo's property map ( such as |