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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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#include "UseTheForce/EAM.hpp" |
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namespace oopse { |
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//definition of createEAM |
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ForceField* createEAM() { |
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return new EAM(); |
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} |
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//register createDUFF to ForceFieldFactory |
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ForceFieldFactory::getInstance()->registerForceField("EAM", createEAM); |
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void EAM::parse(const std::string& filename) { |
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ifstrstream* ffStream; |
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ffStream = openForceFieldFile(filename); |
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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 status; |
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int ident = 1; //fortran's index begins from 1 |
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int lineNo = 0; |
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while(ffStream.getline(buffer, bufferSize)){ |
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++lineNo; |
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line = trimSpaces(buffer); |
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if ( line.empty() || (line.size() >= 2 && line[0] == '/' && line[1] == '/')) { |
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continue; |
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} else { |
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AtomType* atomType; |
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std::string atomTypeName; |
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double mass; |
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StringTokenizer tokenizer(line); |
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if (tokenizer.countTokens() >= 3) { |
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atomTypeName = tokenizer.nextToken(); |
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mass = tokenizer.nextTokenAsDouble(); |
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std::string potentialParamFile = tokenizer.nextToken(); |
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atomType = new AtomType(); |
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atomType->setName(atomTypeName); |
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atomType->setMass(mass); |
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atomType->setIdent(ident); |
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atomType->setEAM(); |
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atomType->complete(); |
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parseEAMParamFile(potentialParamFile, ident); |
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//add atom type to AtomTypeContainer |
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addAtomType(atomTypeName, atomType); |
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++ident; |
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} else { |
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sprintf( painCave.errMsg, |
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"Not enough tokens when parsing EAM Force Field : %s\n" |
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"in line %d : %s\n", |
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filename.c_str(), lineNo, line); |
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painCave.severity = OOPSE_ERROR; |
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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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delete ffStream; |
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} |
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void EAM::parseEAMParamFile(const std::string& potentialParamFile, int ident) { |
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ifstrstream* ppfStream; |
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ppfStream = 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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//skip first line |
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ppfStream->getline(buffer, bufferSize); |
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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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ident = tokenizer1.nextTokenAsInt(); |
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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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// The third line is nrho, drho, nr, dr and rcut |
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int nrho; |
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double drho; |
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int nr; |
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double dr; |
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double rcut; |
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if (ppfStream->getline(buffer, bufferSize)) { |
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StringTokenizer tokenizer2(buffer); |
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if (tokenizer2.countTokens() >= 5){ |
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nrho = tokenizer2.nextTokenAsInt(); |
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drho = tokenizer2.nextTokenAsDouble(); |
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nr = tokenizer2.nextTokenAsInt(); |
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dr = tokenizer2.nextTokenAsDouble(); |
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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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std::vector<double> rvals; |
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std::vector<double> rhovals; |
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std::vector<double> Frhovals; |
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parseEAMArray(ppfStream, rvals, nr); |
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parseEAMArray(ppfStream, rhovals, nr); |
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parseEAMArray(ppfStream, Frhovals, nrho); |
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int status; |
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newEAMtype(&latticeConstant, &nrho, &drho, &nr, &dr, &rcut, |
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&rvals[0], &rhovals[0], &Frhovals[0], &ident, &status ); |
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if (status == 0) { |
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} |
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} |
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void EAM::parseEAMArray(ifstrstream* ppfStream, std::vector<double>& array, int num) { |
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const int dataPerLine = 5; |
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if (num % dataPerLine != 0) { |
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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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while(ffStream.getline(buffer, bufferSize) && lineCount < num){ |
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StringTokenizer tokenizer(buffer); |
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if (tokenizer.countTokens() >= 5) { |
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array.push_back(tokenizer.nextTokenAsDouble)); |
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} else { |
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} |
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++lineCount; |
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} |
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if (lineCount < num) { |
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} |
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} |
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} //end namespace oopse |