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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/EAMAtomTypesSectionParser.hpp" |
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#include "types/AtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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|
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EAMAtomTypesSectionParser::EAMAtomTypesSectionParser() { |
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setSectionName("EAMAtomTypes"); |
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} |
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|
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void EAMAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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|
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StringTokenizer tokenizer(line); |
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|
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if (tokenizer.countTokens() >= 2) { |
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std::string atomTypeName = tokenizer.nextToken(); |
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std::string potentialParamFile = tokenizer.nextToken(); |
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|
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType != NULL) { |
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atomType->setEAM(); |
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parseEAMParamFile(ff, atomType, potentialParamFile, atomType->getIdent()); |
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} else { |
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|
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} |
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|
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} else { |
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|
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} |
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|
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|
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} |
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|
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void EAMAtomTypesSectionParser::parseEAMParamFile(ForceField& ff, AtomType* atomType, |
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const std::string& potentialParamFile, int ident) { |
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|
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ifstrstream* ppfStream = ff.openForceFieldFile(potentialParamFile); |
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const int bufferSize = 65535; |
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char buffer[bufferSize]; |
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std::string line; |
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|
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//skip first line |
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ppfStream->getline(buffer, bufferSize); |
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|
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|
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//The Second line contains atomic number, atomic mass, a lattice constant and lattic type |
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int junk; |
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double mass; |
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double latticeConstant; |
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std::string lattice; |
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if (ppfStream->getline(buffer, bufferSize)) { |
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StringTokenizer tokenizer1(buffer); |
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|
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if (tokenizer1.countTokens() >= 4) { |
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junk = tokenizer1.nextTokenAsInt(); |
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mass = tokenizer1.nextTokenAsDouble(); |
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latticeConstant = tokenizer1.nextTokenAsDouble(); |
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lattice = tokenizer1.nextToken(); |
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}else { |
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std::cerr << "Not enought tokens" << std::endl; |
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} |
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} else { |
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|
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} |
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|
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// The third line is nrho, drho, nr, dr and rcut |
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EAMParam eamParam; |
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eamParam.latticeConstant = latticeConstant; |
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|
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if (ppfStream->getline(buffer, bufferSize)) { |
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StringTokenizer tokenizer2(buffer); |
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|
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if (tokenizer2.countTokens() >= 5){ |
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eamParam.nrho = tokenizer2.nextTokenAsInt(); |
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eamParam.drho = tokenizer2.nextTokenAsDouble(); |
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eamParam.nr = tokenizer2.nextTokenAsInt(); |
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eamParam.dr = tokenizer2.nextTokenAsDouble(); |
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eamParam.rcut = tokenizer2.nextTokenAsDouble(); |
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}else { |
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std::cerr << "Not enought tokens" << std::endl; |
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} |
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} else { |
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|
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} |
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|
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parseEAMArray(*ppfStream, eamParam.Frhovals, eamParam.nrho); |
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parseEAMArray(*ppfStream, eamParam.rvals, eamParam.nr); |
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parseEAMArray(*ppfStream, eamParam.rhovals, eamParam.nr); |
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|
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atomType->addProperty(new EAMParamGenericData("EAM", eamParam)); |
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} |
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|
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void EAMAtomTypesSectionParser::parseEAMArray(std::istream& input, |
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std::vector<double>& array, int num) { |
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|
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const int dataPerLine = 5; |
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if (num % dataPerLine != 0) { |
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|
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} |
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|
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int nlinesToRead = num / dataPerLine; |
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|
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const int bufferSize = 65535; |
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char buffer[bufferSize]; |
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std::string line; |
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int readLines = num/dataPerLine; |
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int lineCount = 0; |
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|
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while(lineCount < nlinesToRead && input.getline(buffer, bufferSize) ){ |
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|
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StringTokenizer tokenizer(buffer); |
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if (tokenizer.countTokens() >= dataPerLine) { |
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for (int i = 0; i < dataPerLine; ++i) { |
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array.push_back(tokenizer.nextTokenAsDouble()); |
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} |
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} else { |
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|
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} |
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++lineCount; |
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} |
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|
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if (lineCount < nlinesToRead) { |
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|
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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 |
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