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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/DirectionalAtomTypesSectionParser.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "types/DirectionalAtomType.hpp" |
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|
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namespace oopse { |
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|
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DirectionalAtomTypesSectionParser::DirectionalAtomTypesSectionParser() { |
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setSectionName("DirectionalAtomTypes"); |
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} |
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|
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void DirectionalAtomTypesSectionParser::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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|
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//in AtomTypeSection, a line at least contains 2 tokens |
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//atomTypeName and mass |
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if (nTokens < 4) { |
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std::cerr << "DirectionalAtomTypesSectionParser:: Not enought Tokens" << std::endl; |
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} else { |
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|
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std::string atomTypeName = tokenizer.nextToken(); |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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DirectionalAtomType* dAtomType; |
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if (atomType == NULL) { |
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dAtomType = new DirectionalAtomType(); |
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int ident = ff.getNAtomType() + 1; |
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dAtomType->setIdent(ident); |
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dAtomType->setName(atomTypeName); |
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ff.addAtomType(atomTypeName, dAtomType); |
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} else { |
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dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
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if (dAtomType == NULL) { |
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std::cerr << "DirectionalAtomTypesSectionParser:: Can not cast to DirectionalAtomType" << std::endl; |
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} |
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} |
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|
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double Ixx = tokenizer.nextTokenAsDouble(); |
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double Iyy = tokenizer.nextTokenAsDouble(); |
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double Izz = tokenizer.nextTokenAsDouble(); |
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Mat3x3d inertialMat; |
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inertialMat(0, 0) = Ixx; |
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inertialMat(1, 1) = Iyy; |
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inertialMat(2, 2) = Izz; |
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dAtomType->setI(inertialMat); |
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|
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} |
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|
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} |
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|
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} //end namespace oopse |
