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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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#include "io/LennardJonesAtomTypesSectionParser.hpp" |
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|
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namespace oopse { |
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|
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LennardJonesAtomTypesSectionParser::LennardJonesAtomTypesSectionParser() { |
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setSectionName("LennardJonesAtomTypes"); |
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} |
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|
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void LennardJonesAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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StringTokenizer tokenizer(line); |
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int nTokens = tokenizer.countTokens(); |
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|
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//in AtomTypeSection, a line at least contains 2 tokens |
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//atomTypeName and mass |
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if (nTokens < 3) { |
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|
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} else { |
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|
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std::string atomTypeName = tokenizer.nextToken(); |
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AtomType* atomType = ff ->getAtomType(atomTypeName); |
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|
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if (atomType != NULL) { |
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LJParam ljParam; |
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double ljParam.epsilon = tokenizer.nextTokenAsDouble(); |
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double ljParam.sigma = tokenizer.nextTokenAsDouble(); |
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atomType.addProperty(new LJParamGenericData("LennardJones", ljParam)); |
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atomType->setLennardJones(); |
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} |
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|
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} |
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|
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|
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} |
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|
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} //end namespace oopse |
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|
