| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 780 |
|
#endif |
| 781 |
|
|
| 782 |
|
return atomTypes; |
| 783 |
+ |
} |
| 784 |
+ |
|
| 785 |
+ |
|
| 786 |
+ |
int getGlobalCountOfType(AtomType* atype) { |
| 787 |
+ |
/* |
| 788 |
+ |
set<AtomType*> atypes = getSimulatedAtomTypes(); |
| 789 |
+ |
map<AtomType*, int> counts_; |
| 790 |
+ |
|
| 791 |
+ |
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
| 792 |
+ |
for(atom = mol->beginAtom(ai); atom != NULL; |
| 793 |
+ |
atom = mol->nextAtom(ai)) { |
| 794 |
+ |
atom->getAtomType(); |
| 795 |
+ |
} |
| 796 |
+ |
} |
| 797 |
+ |
*/ |
| 798 |
+ |
return 0; |
| 799 |
|
} |
| 800 |
|
|
| 801 |
|
void SimInfo::setupSimVariables() { |
| 1019 |
|
|
| 1020 |
|
|
| 1021 |
|
StuntDouble* SimInfo::getIOIndexToIntegrableObject(int index) { |
| 1022 |
< |
if (index >= IOIndexToIntegrableObject.size()) { |
| 1022 |
> |
if (index >= int(IOIndexToIntegrableObject.size())) { |
| 1023 |
|
sprintf(painCave.errMsg, |
| 1024 |
|
"SimInfo::getIOIndexToIntegrableObject Error: Integrable Object\n" |
| 1025 |
|
"\tindex exceeds number of known objects!\n"); |
