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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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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#include "types/DirectionalAtomType.hpp" |
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#include "UseTheForce/DarkSide/electrostatic_interface.h" |
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#include "UseTheForce/DarkSide/sticky_interface.h" |
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#include "utils/simError.h" |
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namespace oopse { |
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|
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void DirectionalAtomType::complete() { |
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|
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// |
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AtomType::complete(); |
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|
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int isError = 0; |
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GenericData* data; |
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|
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//setup dipole atom type in fortran side |
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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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|
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if (doubleData != NULL) { |
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double dipole = doubleData->getData(); |
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|
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setDipoleMoment(&atp.ident, &dipole, &isError); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected setDipoleMoment\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 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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|
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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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|
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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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|
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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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|
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setCartesianQuadrupole(&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 setCartesianQuadrupole\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 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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} |
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|
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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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|
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if (stickyData != NULL) { |
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StickyParam stickyParam = stickyData->getData(); |
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|
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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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|
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//setup GayBerne type in fortran side |
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|
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} |
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|
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|
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} //end namespace oopse |
