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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/electrostatic_interface.h" |
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#include "UseTheForce/DarkSide/suttonchen_interface.h" |
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namespace oopse { |
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AtomType::AtomType(){ |
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atp.is_SplitDipole = 0; |
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atp.is_Quadrupole = 0; |
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atp.is_Sticky = 0; |
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atp.is_StickyPower = 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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atp.is_SC = 0; |
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atp.is_MEAM = 0; |
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} |
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void AtomType::makeFortranAtomType() { |
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} |
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status = 0; |
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makeAtype(&atp, &status); |
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if (status != 0) { |
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if (ljData != NULL) { |
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LJParam ljParam = ljData->getData(); |
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newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot, &isError); |
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newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot, |
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&isError); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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EAMParam eamParam = eamData->getData(); |
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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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newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho, |
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&eamParam.nr, &eamParam.dr, &eamParam.rcut, &eamParam.rvals[0], |
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&eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident, |
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&isError ); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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} |
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if (isSC()) { |
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data = getPropertyByName("SC"); |
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if (data != NULL) { |
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SCParamGenericData* SCData = dynamic_cast<SCParamGenericData*>(data); |
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|
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if (SCData != NULL) { |
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|
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SCParam scParam = SCData->getData(); |
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|
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|
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newSCtype(&atp.ident, &scParam.c, &scParam.m, |
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&scParam.n, &scParam.alpha, &scParam.epsilon, |
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&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 newSCtype\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 SCParam\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 SC 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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void AtomType::addProperty(GenericData* genData) { |