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#include "UseTheForce/ForceField.hpp" |
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AtomType* ForceField::getMatchingAtomType(const string &at) { |
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map<string, AtomType*>::iterator iter; |
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iter = atomTypeMap.find(at); |
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if (iter != atomTypeMap.end()) { |
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return iter->second; |
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} else { |
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return NULL; |
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} |
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} |
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BondType* ForceField::getMatchingBondType(const string &at1, |
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const string &at2) { |
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map<pair<string,string>, BondType*>::iterator iter; |
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vector<BondType*> foundTypes; |
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iter = bondTypeMap.find(pair<at1, at2>); |
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if (iter != bondTypeMap.end()) { |
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// exact match, so just return it |
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return iter->second; |
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} |
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|
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iter = bondTypeMap.find(pair<at2, at1>); |
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if (iter != bondTypeMap.end()) { |
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// exact match in reverse order, so just return it |
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return iter->second; |
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} |
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iter = bondTypeMap.find(pair<at1, wildCardAtomTypeName>); |
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if (iter != bondTypeMap.end()) { |
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foundTypes.push_back(iter->second); |
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} |
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iter = bondTypeMap.find(pair<at2, wildCardAtomTypeName>); |
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if (iter != bondTypeMap.end()) { |
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foundTypes.push_back(iter->second); |
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} |
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|
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iter = bondTypeMap.find(pair<wildCardAtomTypeName, at1>); |
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if (iter != bondTypeMap.end()) { |
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foundTypes.push_back(iter->second); |
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} |
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iter = bondTypeMap.find(pair<wildCardAtomTypeName, at2>); |
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if (iter != bondTypeMap.end()) { |
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foundTypes.push_back(iter->second); |
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} |
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if (foundTypes.empty()) { |
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return NULL; |
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} else { |
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BendType* ForceField::getMatchingBendType(const string &at1, const string &at2, |
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const string &at3); |
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TorsionType* ForceField::getMatchingTorsionType(const string &at1, const string &at2, |
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const string &at3, const string &at4); |
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double ForceField::getRcutForAtomType(AtomType* at); |
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vector<vector<string> > generateWildcardSequence(const vector<string> atomTypes) { |
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vector<vector<string> > results; |
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vector<vector< string> > getAllWildcardPermutations(const vector<string> myAts) { |
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int nStrings; |
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vector<string> oneResult; |
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vector<vector<string> > allResults; |
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nStrings = myAts.size(); |
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if (nStrings == 1) { |
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oneResult.push_back(wildcardCharacter); |
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allResults.push_back(oneResult); |
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return allResults; |
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} else { |
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for (i=0; i < nStrings; i++) { |
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oneResult = myAts; |
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replace(oneResult.begin(), oneResult.end(), |
