| 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 |
