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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 "UseTheForce/DUFF.hpp" |
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#include "UseTheForce/DarkSide/lj_interface.h" |
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|
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namespace oopse { |
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|
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//definition of createDUFF |
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ForceField* createDUFF() { |
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return new DUFF(); |
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} |
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|
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//register createDUFF to ForceFieldCreator |
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ForceFieldFactory::getInstance()->registerForceField("DUFF", createDUFF); |
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|
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void DUFF::parse(const std::string& filename) { |
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ifstrstream* ffStream; |
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ffStream = openForceFiledFile(filename); |
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const int bufferSize = 65535; |
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char line[bufferSize]; |
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AtomType* atomType; |
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std::string atomTypeName; |
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double mass; |
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double epsilon; |
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double sigma; |
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int status; |
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int ident = 1; //ident begins from 1 (fortran's index begins from 1) |
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int lineNo = 0; |
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|
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while(ffStream.getline(line, bufferSize)){ |
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++lineNo; |
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|
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//a line begins with '#' or '!' is comment which is skipped |
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if (line[0] != '#' ||line[0] != '!') { |
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StringTokenizer tokenizer(line); |
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|
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if (tokenizer.countTokens() >= 4) { |
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atomTypeName = tokenizer.nextToken(); |
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mass = tokenizer.nextTokenAsFloat(); |
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epsilon = tokenizer.nextTokenAsFloat(); |
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sigma = tokenizer.nextTokenAsFloat(); |
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|
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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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|
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//by default, all of the properties in AtomTypeProperties is set to 0 |
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//In Lennard-Jones Force Field, we only need to set Lennard-Jones to true |
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atomType->setLennardJones(); |
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|
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atomType->setIdent(ident); |
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atomType->addProperty(new DoubleGenericData("Epsilon", epsilon)); |
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atomType->addProperty(new DoubleGenericData("Sigma", sigma)); |
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atomType->complete(); |
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//notify a new LJtype atom type is created |
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newLJtype(&ident, &sigma, &epsilon, &status); |
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|
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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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|
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} else { |
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sprintf( painCave.errMsg, |
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"Not enough tokens when parsing Lennard-Jones 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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} |
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|
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delete ffStream; |
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} |
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|
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|
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void DUFF::parseAtomType(){ |
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} |
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|
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void DUFF::parseBondType(){ |
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} |
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|
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void DUFF::parseBendType(){ |
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} |
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|
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void DUFF::parseTorsionType(){ |
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|
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} |
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|
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} //end namespace oopse |
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|
