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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/ElectrostaticAtomTypesSectionParser.hpp" |
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#include "types/AtomType.hpp" |
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#include "types/DirectionalAtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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|
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ElectrostaticAtomTypesSectionParser::ElectrostaticAtomTypesSectionParser() { |
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setSectionName("ElectrostaticAtomTypes"); |
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} |
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void ElectrostaticAtomTypesSectionParser::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 biggest rank |
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//for the time being, we only support up to quadrupole |
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// "name" must match the name in the AtomTypes section |
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// charge is given in units of electrons (1.61 x 10^-19 C) |
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// Directionality for dipoles and quadrupoles must be given because the body-fixed |
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// reference frame for directional atoms is determined by the *mass* distribution and |
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// not by the charge distribution. |
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// Dipoles are given in units of Debye |
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// Quadrupoles are given in units of |
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// name 0 charge |
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// name 1 charge |u| [theta phi psi] |
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// name 2 charge |u| Qxx Qyy Qzz [theta phi psi] |
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|
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if (nTokens < 2) { |
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std::cerr << "ElectrostaticAtomTypesSectionParser Error: Not enought Tokens at line " << lineNo << std::endl; |
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} else { |
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|
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std::string atomTypeName = tokenizer.nextToken(); |
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int biggestRank = tokenizer.nextTokenAsInt(); |
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nTokens -= 2; |
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|
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if (nTokens < requiredTokens(biggestRank)) { |
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|
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} |
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|
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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|
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if (atomType != NULL) { |
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//parse charge |
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|
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|
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//parse dipole |
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DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
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if (dAtomType != NULL) { |
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|
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} else { |
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std::cerr << "ElectrostaticAtomTypesSectionParser Warning:" << std::endl; |
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} |
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|
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//parse quadrupole |
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//QuadrupoleParam quadParam; |
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//double quadParam.Qxx = tokenizer.nextTokenAsDouble(); |
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//double quadParam.Qyy = tokenizer.nextTokenAsDouble(); |
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//double quadParam.Qzz = tokenizer.nextTokenAsDouble(); |
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//dAtomType->setQuadrupole() |
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//dAtomType->addProperty(new QuadrupoleParamGenericData("Quadrupole", quadParam)); |
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|
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} else { |
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std::cerr << "ElectrostaticAtomTypesSectionParser Error: Can not find matched AtomType " << atomTypeName |
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<< "at line " << lineNo << std::endl; |
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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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|
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|
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void ElectrostaticAtomTypesSectionParser::parseCharge(StringTokenizer& tokenizer, |
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AtomType* atomType) { |
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|
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double charge = tokenizer.nextTokenAsDouble(); |
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atomType->addProperty(new DoubleGenericData("Charge", charge)); |
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atomType->setCharge(); |
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|
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} |
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void ElectrostaticAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType) { |
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|
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double Dipole = tokenizer.nextTokenAsDouble(); |
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dAtomType->addProperty(new DoubleGenericData("Dipole", Dipole)); |
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dAtomType->setDipole(); |
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} |
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|
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void ElectrostaticAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType) { |
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|
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Vector3d Q; |
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double Q[0] = tokenizer.nextTokenAsDouble(); |
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double Q[1] = tokenizer.nextTokenAsDouble(); |
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double Q[2] = tokenizer.nextTokenAsDouble(); |
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|
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dAtomType->addProperty(new Vector3dGenericData("Quadrupole", Q)); |
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dAtomType->setQuadrupole(); |
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} |
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void ElectrostaticAtomTypesSectionParser::parseElectroBodyFrame(StringTokenizer& tokenizer, |
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DirectionalAtomType* dAtomType) { |
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|
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double phi = tokenizer.nextTokenAsDouble(); |
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double theta = tokenizer.nextTokenAsDouble(); |
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double psi = tokenizer.nextTokenAsDouble(); |
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|
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RotMat3x3d electroBodyFrame(phi, theta, psi); |
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dAtomType->setElectroBodyFrame(electroBodyFrame); |
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|
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} |
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|
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} //end namespace oopse |
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