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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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BondTypesSectionParser::BondTypesSectionParser() { |
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BondTypesSectionParser::BondTypesSectionParser() { |
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setSectionName("BondTypes"); |
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|
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stringToEnumMap_["Fixed"] = btFixed; |
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stringToEnumMap_["Cubic"] = btCubic; |
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stringToEnumMap_["Quartic"] = btQuartic; |
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stringToEnumMap_["Polynomial"] = btPolynomial; |
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} |
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} |
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void BondTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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void BondTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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StringTokenizer tokenizer(line); |
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BondType* bondType = NULL; |
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int nTokens = tokenizer.countTokens(); |
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if (nTokens < 4) { |
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sprintf(painCave.errMsg, "BondTypesSectionParser 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, "BondTypesSectionParser 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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std::string at1 = tokenizer.nextToken(); |
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//switch is a maintain nightmare |
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switch(bt) { |
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case btFixed : |
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bondType = new FixedBondType(b0); |
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break; |
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case btFixed : |
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bondType = new FixedBondType(b0); |
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break; |
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|
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case btHarmonic : |
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if (nTokens < 1) { |
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sprintf(painCave.errMsg, "BondTypesSectionParser 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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case btHarmonic : |
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if (nTokens < 1) { |
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sprintf(painCave.errMsg, "BondTypesSectionParser 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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double kb = tokenizer.nextTokenAsDouble(); |
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bondType = new HarmonicBondType(b0, kb); |
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} |
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double kb = tokenizer.nextTokenAsDouble(); |
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bondType = new HarmonicBondType(b0, kb); |
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} |
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|
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break; |
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break; |
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case btCubic : |
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if (nTokens < 4) { |
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sprintf(painCave.errMsg, "BondTypesSectionParser 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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case btCubic : |
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if (nTokens < 4) { |
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sprintf(painCave.errMsg, "BondTypesSectionParser 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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|
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double k3 = tokenizer.nextTokenAsDouble(); |
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double k2 = tokenizer.nextTokenAsDouble(); |
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double k1 = tokenizer.nextTokenAsDouble(); |
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double k0 = tokenizer.nextTokenAsDouble(); |
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double k3 = tokenizer.nextTokenAsDouble(); |
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double k2 = tokenizer.nextTokenAsDouble(); |
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double k1 = tokenizer.nextTokenAsDouble(); |
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double k0 = tokenizer.nextTokenAsDouble(); |
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bondType = new CubicBondType(b0, k3, k2, k1, k0); |
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} |
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break; |
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bondType = new CubicBondType(b0, k3, k2, k1, k0); |
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} |
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break; |
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|
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case btQuartic : |
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if (nTokens < 5) { |
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case btQuartic : |
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if (nTokens < 5) { |
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sprintf(painCave.errMsg, "BondTypesSectionParser 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, "BondTypesSectionParser 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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} else { |
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b0 = tokenizer.nextTokenAsDouble(); |
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double k4 = tokenizer.nextTokenAsDouble(); |
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double k3 = tokenizer.nextTokenAsDouble(); |
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double k2 = tokenizer.nextTokenAsDouble(); |
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double k1 = tokenizer.nextTokenAsDouble(); |
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double k0 = tokenizer.nextTokenAsDouble(); |
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b0 = tokenizer.nextTokenAsDouble(); |
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double k4 = tokenizer.nextTokenAsDouble(); |
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double k3 = tokenizer.nextTokenAsDouble(); |
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double k2 = tokenizer.nextTokenAsDouble(); |
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double k1 = tokenizer.nextTokenAsDouble(); |
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double k0 = tokenizer.nextTokenAsDouble(); |
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bondType = new QuarticBondType(b0, k4, k3, k2, k1, k0); |
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} |
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break; |
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bondType = new QuarticBondType(b0, k4, k3, k2, k1, k0); |
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} |
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break; |
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case btPolynomial : |
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if (nTokens < 2 || nTokens % 2 != 0) { |
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sprintf(painCave.errMsg, "BondTypesSectionParser 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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case btPolynomial : |
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if (nTokens < 2 || nTokens % 2 != 0) { |
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sprintf(painCave.errMsg, "BondTypesSectionParser 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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int nPairs = nTokens / 2; |
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int power; |
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double coefficient; |
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PolynomialBondType* pbt = new PolynomialBondType(b0); |
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} else { |
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int nPairs = nTokens / 2; |
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int power; |
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double coefficient; |
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PolynomialBondType* pbt = new PolynomialBondType(b0); |
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for (int i = 0; i < nPairs; ++i) { |
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power = tokenizer.nextTokenAsInt(); |
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coefficient = tokenizer.nextTokenAsDouble(); |
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pbt->setCoefficient(power, coefficient); |
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} |
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} |
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for (int i = 0; i < nPairs; ++i) { |
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power = tokenizer.nextTokenAsInt(); |
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coefficient = tokenizer.nextTokenAsDouble(); |
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pbt->setCoefficient(power, coefficient); |
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} |
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} |
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break; |
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break; |
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case btUnknown : |
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default: |
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sprintf(painCave.errMsg, "BondTypesSectionParser Error: Unknown Bond Type 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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case btUnknown : |
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default: |
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sprintf(painCave.errMsg, "BondTypesSectionParser Error: Unknown Bond Type 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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break; |
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break; |
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} |
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if (bondType != NULL) { |
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ff.addBondType(at1, at2, bondType); |
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ff.addBondType(at1, at2, bondType); |
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} |
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} |
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} |
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BondTypesSectionParser::BondTypeEnum BondTypesSectionParser::getBondTypeEnum(const std::string& str) { |
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BondTypesSectionParser::BondTypeEnum BondTypesSectionParser::getBondTypeEnum(const std::string& str) { |
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std::map<std::string, BondTypeEnum>::iterator i; |
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i = stringToEnumMap_.find(str); |
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return i == stringToEnumMap_.end() ? btUnknown : i->second; |
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} |
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} |
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} //end namespace oopse |
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