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*/ |
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#include "io/LennardJonesAtomTypesSectionParser.hpp" |
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+ |
#include "io/ForceFieldOptions.hpp" |
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#include "types/AtomType.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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|
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< |
LennardJonesAtomTypesSectionParser::LennardJonesAtomTypesSectionParser() { |
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> |
LennardJonesAtomTypesSectionParser::LennardJonesAtomTypesSectionParser(ForceFieldOptions& options) : options_(options) { |
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setSectionName("LennardJonesAtomTypes"); |
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} |
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ljParam.epsilon = tokenizer.nextTokenAsDouble(); |
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ljParam.sigma = tokenizer.nextTokenAsDouble(); |
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ljParam.soft_pot = 0; |
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< |
|
74 |
> |
|
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> |
ljParam.epsilon *= options_.getEnergyUnitScaling(); |
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> |
ljParam.sigma *= options_.getDistanceUnitScaling(); |
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> |
|
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if (tokenizer.hasMoreTokens()) { |
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std::string pot_type = tokenizer.nextToken(); |
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if (pot_type == "soft") { |