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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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MultipoleAtomTypesSectionParser::MultipoleAtomTypesSectionParser() { |
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MultipoleAtomTypesSectionParser::MultipoleAtomTypesSectionParser() { |
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setSectionName("MultipoleAtomTypes"); |
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} |
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} |
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void MultipoleAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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void MultipoleAtomTypesSectionParser::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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// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
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if (nTokens < 5) { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser 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, "MultipoleAtomTypesSectionParser 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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std::string multipoleType = tokenizer.nextToken(); |
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double phi = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0; |
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double theta = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0; |
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double psi = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0; |
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nTokens -= 5; |
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std::string atomTypeName = tokenizer.nextToken(); |
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std::string multipoleType = tokenizer.nextToken(); |
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double phi = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0; |
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double theta = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0; |
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double psi = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0; |
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nTokens -= 5; |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType == NULL) { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not find matched AtomType[%s] at line %d\n", |
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atomTypeName.c_str(), lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType == NULL) { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not find matched AtomType[%s] at line %d\n", |
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atomTypeName.c_str(), lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
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if (dAtomType == NULL) { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not Cast Atom to DirectionalAtom at line %d\n", lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
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if (dAtomType == NULL) { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not Cast Atom to DirectionalAtom at line %d\n", lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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RotMat3x3d electroBodyFrame(phi, theta, psi); |
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dAtomType->setElectroBodyFrame(electroBodyFrame); |
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RotMat3x3d electroBodyFrame(phi, theta, psi); |
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dAtomType->setElectroBodyFrame(electroBodyFrame); |
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if (multipoleType== "d") { |
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parseDipole(tokenizer, dAtomType, lineNo); |
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} else if (multipoleType== "s") { |
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parseSplitDipole(tokenizer, dAtomType, lineNo); |
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} else if (multipoleType== "q") { |
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parseQuadruple( tokenizer, dAtomType, lineNo); |
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} else if (multipoleType== "dq") { |
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parseDipole(tokenizer, dAtomType, lineNo); |
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parseQuadruple( tokenizer, dAtomType, lineNo); |
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} else if (multipoleType== "sq") { |
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parseSplitDipole(tokenizer, dAtomType, lineNo); |
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parseQuadruple( tokenizer, dAtomType, lineNo); |
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} else { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: unrecognized multiple 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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} |
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} |
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if (multipoleType== "d") { |
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parseDipole(tokenizer, dAtomType, lineNo); |
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} else if (multipoleType== "s") { |
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parseSplitDipole(tokenizer, dAtomType, lineNo); |
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} else if (multipoleType== "q") { |
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parseQuadruple( tokenizer, dAtomType, lineNo); |
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} else if (multipoleType== "dq") { |
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parseDipole(tokenizer, dAtomType, lineNo); |
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parseQuadruple( tokenizer, dAtomType, lineNo); |
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} else if (multipoleType== "sq") { |
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parseSplitDipole(tokenizer, dAtomType, lineNo); |
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parseQuadruple( tokenizer, dAtomType, lineNo); |
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} else { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: unrecognized multiple 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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} |
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} |
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} |
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} |
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void MultipoleAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType, int lineNo) { |
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void MultipoleAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType, int lineNo) { |
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if (tokenizer.hasMoreTokens()) { |
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double dipole = tokenizer.nextTokenAsDouble(); |
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double dipole = tokenizer.nextTokenAsDouble(); |
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dAtomType->addProperty(new DoubleGenericData("Dipole", dipole)); |
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dAtomType->setDipole(); |
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dAtomType->addProperty(new DoubleGenericData("Dipole", dipole)); |
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dAtomType->setDipole(); |
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} else { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser 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, "MultipoleAtomTypesSectionParser 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 MultipoleAtomTypesSectionParser::parseSplitDipole(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType, int lineNo) { |
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void MultipoleAtomTypesSectionParser::parseSplitDipole(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType, int lineNo) { |
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if (tokenizer.hasMoreTokens()) { |
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parseDipole(tokenizer, dAtomType, lineNo); |
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double splitDipoleDistance = tokenizer.nextTokenAsDouble(); |
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dAtomType->addProperty(new DoubleGenericData("SplitDipoleDistance", splitDipoleDistance)); |
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dAtomType->setSplitDipole(); |
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parseDipole(tokenizer, dAtomType, lineNo); |
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double splitDipoleDistance = tokenizer.nextTokenAsDouble(); |
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dAtomType->addProperty(new DoubleGenericData("SplitDipoleDistance", splitDipoleDistance)); |
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dAtomType->setSplitDipole(); |
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} else { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser 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, "MultipoleAtomTypesSectionParser 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 MultipoleAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType, int lineNo) { |
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void MultipoleAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType, int lineNo) { |
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int nTokens = tokenizer.countTokens(); |
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if (nTokens < 3) { |
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Vector3d Q; |
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Q[0] = tokenizer.nextTokenAsDouble(); |
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Q[1] = tokenizer.nextTokenAsDouble(); |
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Q[2] = tokenizer.nextTokenAsDouble(); |
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if (nTokens >= 3) { |
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Vector3d Q; |
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Q[0] = tokenizer.nextTokenAsDouble(); |
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Q[1] = tokenizer.nextTokenAsDouble(); |
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Q[2] = tokenizer.nextTokenAsDouble(); |
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double trace = Q[0] + Q[1] + Q[2]; |
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double trace = Q[0] + Q[1] + Q[2]; |
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if (fabs(trace) > oopse::epsilon) { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: the trace of qudrupole moments is not zero 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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if (fabs(trace) > oopse::epsilon) { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: the trace of qudrupole moments is not zero 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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dAtomType->addProperty(new Vector3dGenericData("QuadrupoleMoments", Q)); |
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dAtomType->setQuadrupole(); |
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dAtomType->addProperty(new Vector3dGenericData("QuadrupoleMoments", Q)); |
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dAtomType->setQuadrupole(); |
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} else { |
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sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser 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, "MultipoleAtomTypesSectionParser 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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} //end namespace oopse |