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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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#include "utils/simError.h" |
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namespace oopse { |
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EAMAtomTypesSectionParser::EAMAtomTypesSectionParser() { |
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EAMAtomTypesSectionParser::EAMAtomTypesSectionParser() { |
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setSectionName("EAMAtomTypes"); |
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} |
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} |
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void EAMAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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void EAMAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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StringTokenizer tokenizer(line); |
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if (tokenizer.countTokens() >= 2) { |
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std::string atomTypeName = tokenizer.nextToken(); |
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std::string potentialParamFile = tokenizer.nextToken(); |
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std::string atomTypeName = tokenizer.nextToken(); |
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std::string potentialParamFile = tokenizer.nextToken(); |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType != NULL) { |
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atomType->setEAM(); |
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parseEAMParamFile(ff, atomType, potentialParamFile, atomType->getIdent()); |
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} else { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Can not find AtomType [%s]\n", |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType != NULL) { |
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atomType->setEAM(); |
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parseEAMParamFile(ff, atomType, potentialParamFile, atomType->getIdent()); |
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} else { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Can not find AtomType [%s]\n", |
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atomTypeName.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} else { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser 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, "EAMAtomTypesSectionParser 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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} |
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} |
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} |
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void EAMAtomTypesSectionParser::parseEAMParamFile(ForceField& ff, AtomType* atomType, |
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const std::string& potentialParamFile, int ident) { |
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void EAMAtomTypesSectionParser::parseEAMParamFile(ForceField& ff, AtomType* atomType, |
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const std::string& potentialParamFile, int ident) { |
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ifstrstream* ppfStream = ff.openForceFieldFile(potentialParamFile); |
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const int bufferSize = 65535; |
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double latticeConstant; |
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std::string lattice; |
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if (ppfStream->getline(buffer, bufferSize)) { |
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StringTokenizer tokenizer1(buffer); |
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StringTokenizer tokenizer1(buffer); |
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if (tokenizer1.countTokens() >= 4) { |
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junk = tokenizer1.nextTokenAsInt(); |
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mass = tokenizer1.nextTokenAsDouble(); |
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latticeConstant = tokenizer1.nextTokenAsDouble(); |
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lattice = tokenizer1.nextToken(); |
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}else { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Not enough tokens\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if (tokenizer1.countTokens() >= 4) { |
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junk = tokenizer1.nextTokenAsInt(); |
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mass = tokenizer1.nextTokenAsDouble(); |
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latticeConstant = tokenizer1.nextTokenAsDouble(); |
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lattice = tokenizer1.nextToken(); |
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}else { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Not enough tokens\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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// The third line is nrho, drho, nr, dr and rcut |
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eamParam.latticeConstant = latticeConstant; |
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if (ppfStream->getline(buffer, bufferSize)) { |
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StringTokenizer tokenizer2(buffer); |
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StringTokenizer tokenizer2(buffer); |
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if (tokenizer2.countTokens() >= 5){ |
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eamParam.nrho = tokenizer2.nextTokenAsInt(); |
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eamParam.drho = tokenizer2.nextTokenAsDouble(); |
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eamParam.nr = tokenizer2.nextTokenAsInt(); |
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eamParam.dr = tokenizer2.nextTokenAsDouble(); |
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eamParam.rcut = tokenizer2.nextTokenAsDouble(); |
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}else { |
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if (tokenizer2.countTokens() >= 5){ |
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eamParam.nrho = tokenizer2.nextTokenAsInt(); |
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eamParam.drho = tokenizer2.nextTokenAsDouble(); |
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eamParam.nr = tokenizer2.nextTokenAsInt(); |
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eamParam.dr = tokenizer2.nextTokenAsDouble(); |
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eamParam.rcut = tokenizer2.nextTokenAsDouble(); |
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}else { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Not enough tokens\n"); |
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painCave.isFatal = 1; |
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simError(); |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Not enough tokens\n"); |
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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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parseEAMArray(*ppfStream, eamParam.Frhovals, eamParam.nrho); |
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parseEAMArray(*ppfStream, eamParam.rhovals, eamParam.nr); |
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atomType->addProperty(new EAMParamGenericData("EAM", eamParam)); |
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} |
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void EAMAtomTypesSectionParser::parseEAMArray(std::istream& input, |
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std::vector<double>& array, int num) { |
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delete ppfStream; |
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} |
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void EAMAtomTypesSectionParser::parseEAMArray(std::istream& input, |
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std::vector<double>& array, int num) { |
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const int dataPerLine = 5; |
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if (num % dataPerLine != 0) { |
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while(lineCount < nlinesToRead && input.getline(buffer, bufferSize) ){ |
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StringTokenizer tokenizer(buffer); |
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if (tokenizer.countTokens() >= dataPerLine) { |
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for (int i = 0; i < dataPerLine; ++i) { |
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array.push_back(tokenizer.nextTokenAsDouble()); |
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} |
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} else { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Not enough tokens\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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++lineCount; |
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StringTokenizer tokenizer(buffer); |
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if (tokenizer.countTokens() >= dataPerLine) { |
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for (int i = 0; i < dataPerLine; ++i) { |
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array.push_back(tokenizer.nextTokenAsDouble()); |
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} |
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} else { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Not enough tokens\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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++lineCount; |
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} |
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if (lineCount < nlinesToRead) { |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Not enough lines to read\n"); |
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painCave.isFatal = 1; |
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simError(); |
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sprintf(painCave.errMsg, "EAMAtomTypesSectionParser Error: Not enough lines to read\n"); |
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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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} //end namespace oopse |