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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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/** |
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* @file ForceField.cpp |
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* @author tlin |
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* @date 11/04/2004 |
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* @time 22:51am |
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* @version 1.0 |
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*/ |
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|
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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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ForceField::ForceField() { |
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char* tempPath; |
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tempPath = getenv("FORCE_PARAM_PATH"); |
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|
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if (tempPath == NULL) { |
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//convert a macro from compiler to a string in c++ |
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STR_DEFINE(ffPath_, FRC_PATH ); |
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} else { |
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ffPath_ = tempPath; |
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} |
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} |
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|
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AtomType* ForceField::getAtomType(const std::string &at) { |
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std::vector<std::string> keys; |
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keys.push_back(at); |
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return atomTypeCont_.find(keys); |
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} |
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|
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BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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return bondTypeCont_.find(keys, wildCardAtomTypeName_); |
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|
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} |
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|
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BendType* ForceField::getBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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return bendTypeCont_.find(keys, wildCardAtomTypeName_); |
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} |
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|
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TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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keys.push_back(at4); |
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return torsionTypeCont_.find(keys, wildCardAtomTypeName_); |
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|
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} |
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|
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BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){ |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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return bondTypeCont_.find(keys); |
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} |
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|
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BendType* ForceField::getExactBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3){ |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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return bendTypeCont_.find(keys); |
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} |
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|
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TorsionType* ForceField::getExactTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4){ |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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keys.push_back(at4); |
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return torsionTypeCont_.find(keys); |
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} |
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bool ForceField::addAtomType(const std::string &at, AtomType* atomType) { |
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std::vector<std::string> keys; |
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keys.push_back(at); |
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return atomTypeCont_.add(keys, atomType); |
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} |
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|
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bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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return bondTypeCont_.add(keys, bondType); |
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|
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} |
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|
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bool ForceField::addBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3, BendType* bendType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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return bendTypeCont_.add(keys, bendType); |
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} |
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|
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bool ForceField::addTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4, TorsionType* torsionType) { |
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std::vector<std::string> keys; |
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keys.push_back(at1); |
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keys.push_back(at2); |
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keys.push_back(at3); |
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keys.push_back(at4); |
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return torsionTypeCont_.add(keys, torsionType); |
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} |
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|
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double ForceField::getRcutFromAtomType(AtomType* at) { |
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/**@todo */ |
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GenericData* data; |
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double rcut = 0.0; |
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|
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if (at->isLennardJones()) { |
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data = at->getPropertyByName("LennardJones"); |
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if (data != NULL) { |
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LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
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|
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if (ljData != NULL) { |
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LJParam ljParam = ljData->getData(); |
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|
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//by default use 2.5*sigma as cutoff radius |
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rcut = 2.5 * ljParam.sigma; |
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|
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} else { |
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sprintf( painCave.errMsg, |
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"Can not cast GenericData to LJParam\n"); |
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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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} else { |
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sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n"); |
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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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return rcut; |
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} |
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|
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|
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ifstrstream* ForceField::openForceFieldFile(const std::string& filename) { |
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std::string forceFieldFilename(filename); |
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ifstrstream* ffStream = new ifstrstream(); |
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|
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//try to open the force filed file in current directory first |
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ffStream->open(forceFieldFilename.c_str()); |
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if(!ffStream->is_open()){ |
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|
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forceFieldFilename = ffPath_ + "/" + forceFieldFilename; |
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ffStream->open( forceFieldFilename.c_str() ); |
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|
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//if current directory does not contain the force field file, |
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//try to open it in the path |
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if(!ffStream->is_open()){ |
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|
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sprintf( painCave.errMsg, |
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"Error opening the force field parameter file:\n" |
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"\t%s\n" |
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"\tHave you tried setting the FORCE_PARAM_PATH environment " |
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"variable?\n", |
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forceFieldFilename.c_str() ); |
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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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return ffStream; |
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|
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} |
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|
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} //end namespace oopse |
