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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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#include "applications/hydrodynamics/ShapeBuilder.hpp" |
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#include "applications/hydrodynamics/Spheric.hpp" |
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#include "applications/hydrodynamics/Ellipsoid.hpp" |
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#include "applications/hydrodynamics/CompositeShape.hpp" |
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namespace oopse { |
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|
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Shape* ShapeBuilder::createShape(StuntDouble* sd) { |
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Shape* currShape = NULL; |
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if (sd->isDirectionalAtom()) { |
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currShape = internalCreateShape(static_cast<DirectionalAtom*>(sd)); |
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} else if (sd->isAtom()) { |
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currShape = internalCreateShape(static_cast<Atom*>(sd)); |
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} else if (sd->isRigidBody()) { |
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currShape = internalCreateShape(static_cast<RigidBody*>(sd)); |
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} |
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return currShape; |
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} |
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|
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Shape* ShapeBuilder::internalCreateShape(Atom* atom) { |
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AtomType* atomType = atom->getAtomType(); |
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Shape* currShape = NULL; |
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if (atomType->isLennardJones()){ |
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GenericData* data = atomType->getPropertyByName("LennardJones"); |
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if (data != NULL) { |
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LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
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|
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if (ljData != NULL) { |
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LJParam ljParam = ljData->getData(); |
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currShape = new Spheric(atom->getPos(), ljParam.sigma/2.0); |
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} else { |
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sprintf( painCave.errMsg, |
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"Can not cast GenericData to LJParam\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 if (atomType->isEAM()) { |
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GenericData* data = atomType->getPropertyByName("EAM"); |
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if (data != NULL) { |
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EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
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|
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if (eamData != NULL) { |
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EAMParam eamParam = eamData->getData(); |
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currShape = new Spheric(atom->getPos(), eamParam.rcut); |
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} else { |
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sprintf( painCave.errMsg, |
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"Can not cast GenericData to EAMParam\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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return currShape; |
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} |
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|
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Shape* ShapeBuilder::internalCreateShape(DirectionalAtom* datom) { |
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AtomType* atomType = datom->getAtomType(); |
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Shape* currShape = NULL; |
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if (atomType->isGayBerne()) { |
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DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
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|
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GenericData* data = dAtomType->getPropertyByName("GayBerne"); |
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if (data != NULL) { |
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GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data); |
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|
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if (gayBerneData != NULL) { |
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GayBerneParam gayBerneParam = gayBerneData->getData(); |
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currShape = new Ellipsoid(datom->getPos(), gayBerneParam.GB_sigma/2.0, gayBerneParam.GB_l2b_ratio*gayBerneParam.GB_sigma/2.0, datom->getA()); |
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} else { |
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sprintf( painCave.errMsg, |
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"Can not cast GenericData to GayBerneParam\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 GayBerne\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 if (atomType->isLennardJones()) { |
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GenericData* data = atomType->getPropertyByName("LennardJones"); |
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if (data != NULL) { |
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LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
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|
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if (ljData != NULL) { |
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LJParam ljParam = ljData->getData(); |
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currShape = new Spheric(datom->getPos(), ljParam.sigma/2.0); |
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} else { |
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sprintf( painCave.errMsg, |
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"Can not cast GenericData to LJParam\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 if (atomType->isEAM()) { |
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GenericData* data = atomType->getPropertyByName("EAM"); |
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if (data != NULL) { |
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EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
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if (eamData != NULL) { |
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EAMParam eamParam = eamData->getData(); |
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currShape = new Spheric(datom->getPos(), eamParam.rcut); |
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} else { |
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sprintf( painCave.errMsg, |
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"Can not cast GenericData to EAMParam\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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return currShape; |
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} |
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|
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Shape* ShapeBuilder::internalCreateShape(RigidBody* rb) { |
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|
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std::vector<Atom*>::iterator ai; |
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CompositeShape* compositeShape = new CompositeShape; |
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Atom* atom; |
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for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) { |
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Shape* currShape = NULL; |
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if (atom->isDirectionalAtom()){ |
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currShape = internalCreateShape(static_cast<DirectionalAtom*>(atom)); |
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}else if (atom->isAtom()){ |
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currShape = internalCreateShape(static_cast<Atom*>(atom)); |
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} |
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if (currShape != NULL) |
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compositeShape->addShape(currShape); |
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} |
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|
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return compositeShape; |
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} |
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} |
