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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/TorsionTypesSectionParser.hpp" |
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#include "types/TorsionType.hpp" |
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#include "types/CubicTorsionType.hpp" |
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#include "types/QuarticTorsionType.hpp" |
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#include "types/PolynomialTorsionType.hpp" |
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#include "types/CharmmTorsionType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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|
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namespace oopse { |
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|
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TorsionTypesSectionParser::TorsionTypesSectionParser() { |
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setSectionName("TorsionTypes"); |
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|
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|
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stringToEnumMap_["Cubic"] = ttCubic; |
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stringToEnumMap_["Quartic"] = ttQuartic; |
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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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|
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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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|
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int nTokens = tokenizer.countTokens(); |
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|
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if (nTokens < 5) { |
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|
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return; |
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} |
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|
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std::string at1 = tokenizer.nextToken(); |
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std::string at2 = tokenizer.nextToken(); |
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std::string at3 = tokenizer.nextToken(); |
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std::string at4 = tokenizer.nextToken(); |
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TorsionTypeEnum tt = getTorsionTypeEnum(tokenizer.nextToken()); |
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|
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nTokens -= 5; |
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|
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switch(tt) { |
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|
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case TorsionTypesSectionParser::ttCubic : |
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if (nTokens < 4) { |
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|
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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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|
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torsionType = new CubicTorsionType(k3, k2, k1, k0); |
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} |
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break; |
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|
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case TorsionTypesSectionParser::ttQuartic: |
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if (nTokens < 5) { |
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|
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} else { |
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|
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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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|
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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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|
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|
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case TorsionTypesSectionParser::ttPolynomial: |
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if (nTokens < 2 || nTokens % 2 != 0) { |
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|
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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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|
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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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|
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break; |
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|
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case TorsionTypesSectionParser::ttCharmm: |
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|
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if (nTokens < 3 || nTokens % 3 != 0) { |
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|
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} else { |
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int nSets = nTokens / 3; |
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|
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CharmmTorsionType* ctt = new CharmmTorsionType(); |
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|
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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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|
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ctt->setCharmmTorsionParameter(kchi, n, delta); |
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} |
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} |
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|
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break; |
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|
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case TorsionTypesSectionParser::ttUnknown : |
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default: |
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|
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break; |
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|
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} |
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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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} |
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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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std::map<std::string, TorsionTypeEnum>::iterator i; |
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i = stringToEnumMap_.find(str); |
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|
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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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