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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#include <iostream> |
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|
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#include "types/AtomType.hpp" |
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#include "utils/simError.h" |
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#define __C |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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#include "UseTheForce/DarkSide/lj_interface.h" |
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#include "UseTheForce/DarkSide/eam_interface.h" |
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#include "UseTheForce/DarkSide/charge_interface.h" |
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namespace oopse { |
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AtomType::AtomType(){ |
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|
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// initialize to an error: |
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atp.ident = -1; |
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|
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// and mass_less: |
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mass_ = 0.0; |
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|
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// atom type is a Tabula Rasa: |
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atp.is_Directional = 0; |
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atp.is_LennardJones = 0; |
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atp.is_Electrostatic = 0; |
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atp.is_Charge = 0; |
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atp.is_Dipole = 0; |
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atp.is_Multipole = 0; |
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atp.is_Sticky = 0; |
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atp.is_GayBerne = 0; |
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atp.is_EAM = 0; |
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atp.is_Shape = 0; |
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atp.is_FLARB = 0; |
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} |
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|
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void AtomType::makeFortranAtomType() { |
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|
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int status; |
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|
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if (name_.empty()) { |
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sprintf( painCave.errMsg, |
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"Attempting to complete an AtomType without giving " |
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"it a name_!\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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if (atp.ident == -1) { |
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sprintf( painCave.errMsg, |
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"Attempting to complete AtomType %s without setting the" |
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" ident!/n", name_.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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status = 0; |
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|
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makeAtype(&atp, &status); |
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|
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if (status != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected AtomType %s!\n", name_.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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|
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void AtomType::complete() { |
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int isError; |
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GenericData* data; |
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|
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//notify a new LJtype atom type is created |
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if (isLennardJones()) { |
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data = 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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newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &isError); |
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|
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected newLJtype\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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} 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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if (isCharge()) { |
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data = getPropertyByName("Charge"); |
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if (data != NULL) { |
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DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
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|
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if (doubleData != NULL) { |
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double charge = doubleData->getData(); |
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newChargeType(&atp.ident, &charge, &isError); |
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|
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected newChargeType\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, |
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"Can not cast GenericData to DoubleGenericData\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 Charge Parameters\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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if (isEAM()) { |
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data = getPropertyByName("EAM"); |
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if (data != NULL) { |
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EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
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|
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if (eamData != NULL) { |
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|
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EAMParam eamParam = eamData->getData(); |
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|
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|
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newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho, &eamParam.nr, &eamParam.dr, &eamParam.rcut, |
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&eamParam.rvals[0], &eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident, &isError ); |
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|
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected newEAMtype\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, |
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"Can not cast GenericData to EAMParam\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 EAM Parameters\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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|
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} |
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|
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void AtomType::addProperty(GenericData* genData) { |
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properties_.addProperty(genData); |
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} |
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|
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void AtomType::removeProperty(const std::string& propName) { |
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properties_.removeProperty(propName); |
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} |
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|
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void AtomType::clearProperties() { |
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properties_.clearProperties(); |
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} |
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|
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std::vector<std::string> AtomType::getPropertyNames() { |
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return properties_.getPropertyNames(); |
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} |
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|
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std::vector<GenericData*> AtomType::getProperties() { |
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return properties_.getProperties(); |
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} |
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|
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GenericData* AtomType::getPropertyByName(const std::string& propName) { |
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return properties_.getPropertyByName(propName); |
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} |
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} |
