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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file ForceField.cpp |
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* @author tlin |
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* @date 11/04/2004 |
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* @time 22:51am |
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* @version 1.0 |
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*/ |
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|
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#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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|
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< |
AtomType* ForceField::getMatchingAtomType(const string &at) { |
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ForceField::ForceField() : hasVariant_(false){ |
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char* tempPath; |
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tempPath = getenv("FORCE_PARAM_PATH"); |
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|
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map<string, AtomType*>::iterator iter; |
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|
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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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if (tempPath == NULL) { |
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//convert a macro from compiler to a string in c++ |
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STR_DEFINE(ffPath_, FRC_PATH ); |
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} else { |
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ffPath_ = tempPath; |
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} |
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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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AtomType* ForceField::getAtomType(const std::string &at) { |
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std::vector<std::string> keys; |
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keys.push_back(at); |
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return atomTypeCont_.find(keys); |
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} |
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|
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map<pair<string,string>, BondType*>::iterator iter; |
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vector<BondType*> foundTypes; |
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BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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return bondTypeCont_.find(keys, wildCardAtomTypeName_); |
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|
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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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|
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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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BendType* ForceField::getBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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return bendTypeCont_.find(keys, wildCardAtomTypeName_); |
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} |
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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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TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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keys.push_back(at4); |
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return torsionTypeCont_.find(keys, wildCardAtomTypeName_); |
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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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|
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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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void ForceField::addAtomType(const std::string &at, AtomType* atomType) { |
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std::vector<std::string> keys; |
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keys.push_back(at); |
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return atomTypeCont_.add(keys); |
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} |
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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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|
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if (foundTypes.empty()) { |
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return NULL; |
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} else { |
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|
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void ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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return bondTypeCont_.add(keys); |
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|
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|
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} |
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|
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void ForceField::addBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3, BendType* bendType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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return bendTypeCont_.add(keys); |
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} |
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|
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void ForceField::addTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4, TorsionType* torsionType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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keys.push_back(at4); |
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return torsionTypeCont_.add(keys); |
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} |
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|
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< |
|
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double ForceField::getRcutForAtomType(AtomType* at) { |
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|
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} |
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|
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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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|
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double ForceField::getRcutForAtomType(AtomType* at); |
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|
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|
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vector<vector<string> > generateWildcardSequence(const vector<string> atomTypes) { |
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|
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vector<vector<string> > results; |
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|
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|
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|
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|
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vector<vector< string> > getAllWildcardPermutations(const vector<string> myAts) { |
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|
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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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|
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nStrings = myAts.size(); |
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|
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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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|
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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(), |
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> |
} //end namespace oopse |
