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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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#include "io/StickyAtomTypesSectionParser.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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#include "utils/simError.h" |
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namespace oopse { |
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StickyAtomTypesSectionParser::StickyAtomTypesSectionParser() { |
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StickyAtomTypesSectionParser::StickyAtomTypesSectionParser() { |
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setSectionName("StickyAtomTypes"); |
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} |
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void StickyAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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} |
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void StickyAtomTypesSectionParser::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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//in AtomTypeSection, a line at least contains 8 tokens |
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//atomTypeName and 7 different sticky parameters |
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if (nTokens < 8) { |
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sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
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lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
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lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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} else { |
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std::string atomTypeName = tokenizer.nextToken(); |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType != NULL) { |
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DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
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if (dAtomType != NULL) { |
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StickyParam sticky; |
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sticky.w0 = tokenizer.nextTokenAsDouble(); |
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sticky.v0 = tokenizer.nextTokenAsDouble(); |
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sticky.v0p = tokenizer.nextTokenAsDouble(); |
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sticky.rl = tokenizer.nextTokenAsDouble(); |
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sticky.ru = tokenizer.nextTokenAsDouble(); |
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sticky.rlp = tokenizer.nextTokenAsDouble(); |
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sticky.rup = tokenizer.nextTokenAsDouble(); |
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dAtomType->addProperty(new StickyParamGenericData("Sticky", sticky)); |
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dAtomType->setSticky(); |
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} else { |
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sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
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lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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std::cerr << "StickyAtomTypesSectionParser Warning:" << std::endl; |
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} |
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} else { |
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sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Can not find matched AtomType %s\n", |
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atomTypeName.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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std::string atomTypeName = tokenizer.nextToken(); |
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AtomType* atomType = ff.getAtomType(atomTypeName); |
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if (atomType != NULL) { |
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DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
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if (dAtomType != NULL) { |
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StickyParam sticky; |
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sticky.w0 = tokenizer.nextTokenAsDouble(); |
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sticky.v0 = tokenizer.nextTokenAsDouble(); |
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sticky.v0p = tokenizer.nextTokenAsDouble(); |
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sticky.rl = tokenizer.nextTokenAsDouble(); |
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sticky.ru = tokenizer.nextTokenAsDouble(); |
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sticky.rlp = tokenizer.nextTokenAsDouble(); |
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sticky.rup = tokenizer.nextTokenAsDouble(); |
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dAtomType->addProperty(new StickyParamGenericData("Sticky", sticky)); |
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dAtomType->setSticky(); |
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} else { |
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sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
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lineNo); |
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painCave.isFatal = 1; |
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simError(); |
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std::cerr << "StickyAtomTypesSectionParser Warning:" << std::endl; |
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} |
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} else { |
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sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Can not find matched AtomType %s\n", |
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atomTypeName.c_str()); |
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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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} //end namespace oopse |
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