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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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#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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#include "UseTheForce/DarkSide/electrostatic_interface.h" |
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namespace oopse { |
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AtomType::AtomType(){ |
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atp.is_LennardJones = 0; |
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atp.is_Charge = 0; |
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atp.is_Dipole = 0; |
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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_GayBerne = 0; |
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} |
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} |
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if (isElectrostatic()) { |
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newElectrostaticType(&atp, &isError); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected newElectrostaticType\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 (isCharge()) { |
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data = getPropertyByName("Charge"); |
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if (data != NULL) { |
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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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setCharge(&atp.ident, &charge, &isError); |
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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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"Fortran rejected setCharge\n"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |