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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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namespace oopse { |
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TorsionTypesSectionParser::TorsionTypesSectionParser() { |
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TorsionTypesSectionParser::TorsionTypesSectionParser() { |
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setSectionName("TorsionTypes"); |
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stringToEnumMap_["Polynomial"] = ttPolynomial; |
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stringToEnumMap_["Charmm"] = ttCharmm; |
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} |
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} |
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void TorsionTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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void TorsionTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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StringTokenizer tokenizer(line); |
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TorsionType* torsionType = NULL; |
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if (nTokens < 5) { |
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return; |
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return; |
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} |
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std::string at1 = tokenizer.nextToken(); |
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switch(tt) { |
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case TorsionTypesSectionParser::ttGhostTorsion: |
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if (nTokens < 4) { |
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case TorsionTypesSectionParser::ttGhostTorsion: |
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if (nTokens < 4) { |
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} else { |
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} else { |
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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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torsionType = new CubicTorsionType(k3, k2, k1, k0); |
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} |
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break; |
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torsionType = new CubicTorsionType(k3, k2, k1, k0); |
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} |
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break; |
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case TorsionTypesSectionParser::ttCubic : |
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if (nTokens < 4) { |
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case TorsionTypesSectionParser::ttCubic : |
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if (nTokens < 4) { |
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} else { |
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} else { |
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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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torsionType = new CubicTorsionType(k3, k2, k1, k0); |
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} |
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break; |
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torsionType = new CubicTorsionType(k3, k2, k1, k0); |
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} |
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break; |
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case TorsionTypesSectionParser::ttQuartic: |
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if (nTokens < 5) { |
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case TorsionTypesSectionParser::ttQuartic: |
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if (nTokens < 5) { |
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} else { |
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} else { |
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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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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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torsionType = new QuarticTorsionType( k4, k3, k2, k1, k0); |
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} |
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break; |
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torsionType = new QuarticTorsionType( k4, k3, k2, k1, k0); |
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} |
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break; |
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case TorsionTypesSectionParser::ttPolynomial: |
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if (nTokens < 2 || nTokens % 2 != 0) { |
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case TorsionTypesSectionParser::ttPolynomial: |
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if (nTokens < 2 || nTokens % 2 != 0) { |
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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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PolynomialTorsionType* ptt = new PolynomialTorsionType(); |
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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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PolynomialTorsionType* ptt = new PolynomialTorsionType(); |
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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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ptt->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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ptt->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 TorsionTypesSectionParser::ttCharmm: |
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case TorsionTypesSectionParser::ttCharmm: |
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if (nTokens < 3 || nTokens % 3 != 0) { |
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if (nTokens < 3 || nTokens % 3 != 0) { |
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} else { |
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int nSets = nTokens / 3; |
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} else { |
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int nSets = nTokens / 3; |
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CharmmTorsionType* ctt = new CharmmTorsionType(); |
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CharmmTorsionType* ctt = new CharmmTorsionType(); |
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for (int i = 0; i < nSets; ++i) { |
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double kchi = tokenizer.nextTokenAsDouble(); |
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int n = tokenizer.nextTokenAsInt(); |
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double delta = tokenizer.nextTokenAsDouble(); |
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for (int i = 0; i < nSets; ++i) { |
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double kchi = tokenizer.nextTokenAsDouble(); |
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int n = tokenizer.nextTokenAsInt(); |
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double delta = tokenizer.nextTokenAsDouble(); |
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ctt->setCharmmTorsionParameter(kchi, n, delta); |
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} |
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} |
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ctt->setCharmmTorsionParameter(kchi, n, delta); |
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} |
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} |
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break; |
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break; |
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case TorsionTypesSectionParser::ttUnknown : |
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default: |
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case TorsionTypesSectionParser::ttUnknown : |
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default: |
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break; |
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break; |
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} |
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if (torsionType != NULL) { |
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ff.addTorsionType(at1, at2, at3, at4, torsionType); |
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ff.addTorsionType(at1, at2, at3, at4, torsionType); |
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} |
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} |
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} |
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TorsionTypesSectionParser::TorsionTypeEnum TorsionTypesSectionParser::getTorsionTypeEnum(const std::string& str) { |
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TorsionTypesSectionParser::TorsionTypeEnum TorsionTypesSectionParser::getTorsionTypeEnum(const std::string& str) { |
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std::map<std::string, TorsionTypeEnum>::iterator i; |
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i = stringToEnumMap_.find(str); |
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return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second; |
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} |
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} |
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} //end namespace oopse |
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