| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 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 |
|
*/ |
| 42 |
|
#ifndef SELECTION_NAMEFINDER_HPP |
| 43 |
|
#define SELECTION_NAMEFINDER_HPP |
| 60 |
|
public: |
| 61 |
|
NameFinder(SimInfo* info); |
| 62 |
|
~NameFinder(); |
| 63 |
< |
OpenMDBitSet match(const std::string& name); |
| 63 |
> |
OpenMDBitSet match(const std::string &name); |
| 64 |
|
|
| 65 |
|
private: |
| 66 |
|
void loadNames(); |
| 67 |
< |
void matchMolecule(const std::string& molName, OpenMDBitSet& bs); |
| 68 |
< |
void matchStuntDouble(const std::string& molName, const std::string& sdName, OpenMDBitSet& bs); |
| 69 |
< |
void matchRigidAtoms(const std::string& molName, const std::string& rbName, const std::string& rbAtomName, OpenMDBitSet& bs); |
| 67 |
> |
void matchMolecule(const std::string &molName, OpenMDBitSet &bs); |
| 68 |
> |
void matchStuntDouble(const std::string &molName, const std::string &sdName, OpenMDBitSet &bs); |
| 69 |
> |
void matchRigidAtoms(const std::string &molName, const std::string &rbName, const std::string &rbAtomName, OpenMDBitSet &bs); |
| 70 |
|
|
| 71 |
< |
void matchInternalIndex(const std::string& name, int internalIndex, OpenMDBitSet& bs); |
| 71 |
> |
void matchInternalIndex(const std::string &name, int internalIndex, OpenMDBitSet &bs); |
| 72 |
|
|
| 73 |
< |
TreeNode* createNode(TreeNode* parent, const std::string& name); |
| 74 |
< |
std::vector<TreeNode*> getMatchedChildren(TreeNode* node, const std::string& name); |
| 75 |
< |
bool isMatched(const std::string& str, const std::string& wildcard); |
| 73 |
> |
TreeNode* createNode(TreeNode* parent, const std::string &name); |
| 74 |
> |
std::vector<TreeNode*> getMatchedChildren(TreeNode* node, const std::string &name); |
| 75 |
> |
bool isMatched(const std::string &str, const std::string &wildcard); |
| 76 |
|
|
| 77 |
< |
bool isInteger(const std::string str); |
| 77 |
> |
bool isInteger(const std::string &str); |
| 78 |
|
|
| 79 |
|
SimInfo* info_; |
| 80 |
|
int nStuntDouble_; |