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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
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* [4] Vardeman & Gezelter, in progress (2009). |
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> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#ifndef SELECTION_NAMEFINDER_HPP |
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#define SELECTION_NAMEFINDER_HPP |
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public: |
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NameFinder(SimInfo* info); |
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~NameFinder(); |
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< |
OpenMDBitSet match(const std::string& name); |
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> |
OpenMDBitSet match(const std::string &name); |
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|
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private: |
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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); |
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> |
void matchStuntDouble(const std::string &molName, const std::string &sdName, OpenMDBitSet &bs); |
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> |
void matchRigidAtoms(const std::string &molName, const std::string &rbName, const std::string &rbAtomName, OpenMDBitSet &bs); |
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|
71 |
< |
void matchInternalIndex(const std::string& name, int internalIndex, OpenMDBitSet& bs); |
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> |
void matchInternalIndex(const std::string &name, int internalIndex, OpenMDBitSet &bs); |
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|
|
73 |
< |
TreeNode* createNode(TreeNode* parent, const std::string& name); |
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< |
std::vector<TreeNode*> getMatchedChildren(TreeNode* node, const std::string& name); |
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< |
bool isMatched(const std::string& str, const std::string& wildcard); |
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> |
TreeNode* createNode(TreeNode* parent, const std::string &name); |
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> |
std::vector<TreeNode*> getMatchedChildren(TreeNode* node, const std::string &name); |
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> |
bool isMatched(const std::string &str, const std::string &wildcard); |
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|
77 |
< |
bool isInteger(const std::string str); |
77 |
> |
bool isInteger(const std::string &str); |
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|
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SimInfo* info_; |
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int nStuntDouble_; |