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tim |
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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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#include "types/DirectionalAtomType.hpp" |
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namespace oopse { |
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void DirectionalAtomType::complete() { |
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tim |
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// |
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tim |
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AtomType::complete(); |
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int isError; |
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GenericData* data; |
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tim |
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//setup dipole atom type in fortran side |
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tim |
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if (isDipole()) { |
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data = getPropertyByName("Dipole"); |
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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 dipole = doubleData->getData(); |
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tim |
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newDipoleType(&atp.ident, &dipole, &isError); |
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tim |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected newDipoleType\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 Dipole 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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tim |
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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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if (data != NULL) { |
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Vector3dGenericData* vector3dData= dynamic_cast<Vector3dGenericData*>(data); |
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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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//newQuadrupoleType(&atp.ident, Q->getArrayPointer, &isError); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected newQuadrupoleType\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 Vector3dGenericData\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 Quadrupole 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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//setup sticky atom type in fortran side |
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tim |
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if (isSticky()) { |
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data = getPropertyByName("Sticky"); |
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if (data != NULL) { |
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tim |
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StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data); |
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tim |
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if (stickyData != NULL) { |
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StickyParam stickyParam = stickyData->getData(); |
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tim |
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makeStickyType(&atp.ident, &stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
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tim |
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&stickyParam.ru, &stickyParam.rlp, &stickyParam.rup); |
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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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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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tim |
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//setup GayBerne type in fortran side |
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tim |
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} |
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} //end namespace oopse |
