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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 "utils/simError.h" |
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namespace oopse { |
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void DirectionalAtomType::complete() { |
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void DirectionalAtomType::complete() { |
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// |
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AtomType::complete(); |
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simError(); |
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} |
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} |
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|
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if (isSplitDipole()) { |
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data = getPropertyByName("SplitDipoleDistance"); |
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if (data != NULL) { |
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DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
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if (doubleData != NULL) { |
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double splitDipoleDistance = doubleData->getData(); |
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setSplitDipoleDistance(&atp.ident, &splitDipoleDistance, &isError); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected setSplitDipoleDistance\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 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 SplitDipole distance parameter\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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//setup quadrupole atom type in fortran side |
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if (isQuadrupole()) { |
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data = getPropertyByName("Quadrupole"); |
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data = getPropertyByName("QuadrupoleMoments"); |
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if (data != NULL) { |
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Vector3dGenericData* vector3dData= dynamic_cast<Vector3dGenericData*>(data); |
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// BROKEN: cartesian quadrupoles have the following properties |
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// They are symmetric and traceless: |
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// Qxy = Qyx Qxx + Qyy + Qzz = 0 |
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// Qxz = Qzx |
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// Qyz = Qzy |
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// Quadrupoles in OOPSE are set as the diagonal elements |
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// of the diagonalized traceless quadrupole moment tensor. |
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// The column vectors of the unitary matrix that diagonalizes |
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// the quadrupole moment tensor become the eFrame (or the |
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// electrostatic version of the body-fixed frame. |
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if (vector3dData != NULL) { |
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Vector3d diagElem= vector3dData->getData(); |
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Mat3x3d Q; |
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Q(0, 0) = diagElem[0]; |
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Q(1, 1) = diagElem[1]; |
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Q(2, 2) = diagElem[2]; |
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setCartesianQuadrupole(&atp.ident, Q.getArrayPointer(), &isError); |
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setQuadrupoleMoments(&atp.ident, diagElem.getArrayPointer(), |
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&isError); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected setCartesianQuadrupole\n"); |
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"Fortran rejected setQuadrupoleMoments\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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simError(); |
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} |
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} else { |
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sprintf( painCave.errMsg, "Can not find Quadrupole Parameters\n"); |
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sprintf( painCave.errMsg, "Can not find QuadrupoleMoments\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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//setup sticky atom type in fortran side |
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if (isSticky()) { |
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data = getPropertyByName("Sticky"); |
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if (data != NULL) { |
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StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data); |
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data = getPropertyByName("Sticky"); |
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if (data != NULL) { |
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StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data); |
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if (stickyData != NULL) { |
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StickyParam stickyParam = stickyData->getData(); |
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if (stickyData != NULL) { |
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StickyParam stickyParam = stickyData->getData(); |
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/**@todo change fortran interface */ |
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//makeStickyType(&atp.ident, &stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
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// &stickyParam.ru, &stickyParam.rlp, &stickyParam.rup); |
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newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
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&stickyParam.ru, &stickyParam.rlp, &stickyParam.rup, &isError); |
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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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} else { |
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sprintf( painCave.errMsg, |
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"Can not cast GenericData to StickyParam\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 Sticky\n"); |
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/**@todo change fortran interface */ |
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//makeStickyType(&atp.ident, &stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
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// &stickyParam.ru, &stickyParam.rlp, &stickyParam.rup); |
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newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
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&stickyParam.ru, &stickyParam.rlp, &stickyParam.rup, &isError); |
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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 StickyParam\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 Sticky\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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//setup GayBerne type in fortran side |
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} |
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} |
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} //end namespace oopse |