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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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*/ |
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#include "io/LennardJonesAtomTypesSectionParser.hpp" |
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#include "io/ForceFieldOptions.hpp" |
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#include "types/AtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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LennardJonesAtomTypesSectionParser::LennardJonesAtomTypesSectionParser() { |
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LennardJonesAtomTypesSectionParser::LennardJonesAtomTypesSectionParser(ForceFieldOptions& options) : options_(options) { |
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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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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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//in AtomTypeSection, a line at least contains 2 tokens |
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//atomTypeName and mass |
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//in LennardJonesAtomTypesSectionParser, a line at least contains 3 tokens |
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//atomTypeName, epsilon and sigma |
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if (nTokens < 3) { |
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sprintf(painCave.errMsg, "LennardJonesAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
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lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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sprintf(painCave.errMsg, "LennardJonesAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
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lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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} else { |
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std::string atomTypeName = tokenizer.nextToken(); |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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std::string atomTypeName = tokenizer.nextToken(); |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType != NULL) { |
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LJParam ljParam; |
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ljParam.epsilon = tokenizer.nextTokenAsDouble(); |
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ljParam.sigma = tokenizer.nextTokenAsDouble(); |
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atomType->addProperty(new LJParamGenericData("LennardJones", ljParam)); |
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atomType->setLennardJones(); |
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}else { |
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sprintf(painCave.errMsg, "LennardJonesAtomTypesSectionParser Error: Atom Type [%s] is not created yet\n", atomTypeName.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if (atomType != NULL) { |
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LJParam ljParam; |
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ljParam.epsilon = tokenizer.nextTokenAsDouble(); |
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ljParam.sigma = tokenizer.nextTokenAsDouble(); |
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ljParam.soft_pot = 0; |
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ljParam.epsilon *= options_.getEnergyUnitScaling(); |
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ljParam.sigma *= options_.getDistanceUnitScaling(); |
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if (tokenizer.hasMoreTokens()) { |
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std::string pot_type = tokenizer.nextToken(); |
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if (pot_type == "soft") { |
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ljParam.soft_pot = 1; |
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} |
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} |
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atomType->addProperty(new LJParamGenericData("LennardJones", ljParam)); |
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atomType->setLennardJones(); |
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}else { |
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sprintf(painCave.errMsg, "LennardJonesAtomTypesSectionParser Error: Atom Type [%s] is not created yet\n", atomTypeName.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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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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