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 |
|
*/ |
65 |
|
|
66 |
|
void NameFinder::loadNames() { |
67 |
|
|
68 |
– |
std::map<std::string, TreeNode*>::iterator foundIter; |
68 |
|
SimInfo::MoleculeIterator mi; |
69 |
|
Molecule* mol; |
70 |
|
Molecule::AtomIterator ai; |
228 |
|
|
229 |
|
void NameFinder::matchInternalIndex(const std::string& name, int internalIndex, OpenMDBitSet& bs){ |
230 |
|
|
232 |
– |
std::map<std::string, TreeNode*>::iterator foundIter; |
231 |
|
SimInfo::MoleculeIterator mi; |
232 |
|
Molecule* mol; |
233 |
|
|
249 |
|
} |
250 |
|
} |
251 |
|
|
252 |
< |
bool NameFinder::isInteger(const std::string str) { |
252 |
> |
bool NameFinder::isInteger(const std::string &str) { |
253 |
|
for(unsigned int i = 0; i < str.size(); ++i){ |
254 |
|
if (!std::isdigit(str[i])) { |
255 |
|
return false; |