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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/ShapeAtomType.hpp" |
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#include "UseTheForce/DarkSide/shapes_interface.h" |
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|
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namespace oopse { |
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|
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ShapeAtomType::~ShapeAtomType() { |
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std::vector<RealSphericalHarmonic*>::iterator iter; |
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for (iter = contactFuncs.begin(); iter != contactFuncs.end(); ++iter) |
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delete (*iter); |
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for (iter = rangeFuncs.begin(); iter != rangeFuncs.end(); ++iter) |
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delete (*iter); |
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for (iter = strengthFuncs.begin(); iter != strengthFuncs.end(); ++iter) |
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delete (*iter); |
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contactFuncs.clear(); |
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rangeFuncs.clear(); |
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strengthFuncs.clear(); |
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} |
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|
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double ShapeAtomType::getContactValueAt(double costheta, double phi) { |
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|
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std::vector<RealSphericalHarmonic*>::iterator contactIter; |
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double contactVal; |
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|
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contactVal = 0.0; |
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|
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for(contactIter = contactFuncs.begin(); contactIter != contactFuncs.end(); |
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++contactIter) |
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contactVal += (*contactIter)->getValueAt(costheta, phi); |
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|
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return contactVal; |
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} |
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|
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double ShapeAtomType::getRangeValueAt(double costheta, double phi) { |
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|
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std::vector<RealSphericalHarmonic*>::iterator rangeIter; |
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double rangeVal; |
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|
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rangeVal = 0.0; |
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|
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for(rangeIter = rangeFuncs.begin(); rangeIter != rangeFuncs.end(); |
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++rangeIter) |
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rangeVal += (*rangeIter)->getValueAt(costheta, phi); |
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|
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return rangeVal; |
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} |
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|
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double ShapeAtomType::getStrengthValueAt(double costheta, double phi) { |
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|
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std::vector<RealSphericalHarmonic*>::iterator strengthIter; |
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double strengthVal; |
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|
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strengthVal = 0.0; |
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|
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for(strengthIter = strengthFuncs.begin(); |
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strengthIter != strengthFuncs.end(); |
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++strengthIter) |
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strengthVal += (*strengthIter)->getValueAt(costheta, phi); |
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|
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return strengthVal; |
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} |
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|
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void ShapeAtomType::complete() { |
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|
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// first complete all the non-shape atomTypes |
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DirectionalAtomType::complete(); |
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|
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int isError = 0; |
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|
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//setup dipole atom type in fortran side |
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if (isShape()) { |
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// vectors for shape transfer to fortran |
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std::vector<RealSphericalHarmonic*> tempSHVector; |
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std::vector<int> contactL; |
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std::vector<int> contactM; |
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std::vector<int> contactFunc; |
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std::vector<double> contactCoeff; |
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std::vector<int> rangeL; |
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std::vector<int> rangeM; |
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std::vector<int> rangeFunc; |
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std::vector<double> rangeCoeff; |
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std::vector<int> strengthL; |
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std::vector<int> strengthM; |
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std::vector<int> strengthFunc; |
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std::vector<double> strengthCoeff; |
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|
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tempSHVector.clear(); |
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contactL.clear(); |
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contactM.clear(); |
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contactFunc.clear(); |
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contactCoeff.clear(); |
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|
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tempSHVector = getContactFuncs(); |
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|
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int nContact = tempSHVector.size(); |
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for (int i=0; i<nContact; i++){ |
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contactL.push_back(tempSHVector[i]->getL()); |
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contactM.push_back(tempSHVector[i]->getM()); |
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contactFunc.push_back(tempSHVector[i]->getFunctionType()); |
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contactCoeff.push_back(tempSHVector[i]->getCoefficient()); |
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} |
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|
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tempSHVector.clear(); |
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rangeL.clear(); |
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rangeM.clear(); |
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rangeFunc.clear(); |
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rangeCoeff.clear(); |
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|
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tempSHVector = getRangeFuncs(); |
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|
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int nRange = tempSHVector.size(); |
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for (int i=0; i<nRange; i++){ |
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rangeL.push_back(tempSHVector[i]->getL()); |
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rangeM.push_back(tempSHVector[i]->getM()); |
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rangeFunc.push_back(tempSHVector[i]->getFunctionType()); |
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rangeCoeff.push_back(tempSHVector[i]->getCoefficient()); |
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} |
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|
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tempSHVector.clear(); |
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strengthL.clear(); |
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strengthM.clear(); |
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strengthFunc.clear(); |
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strengthCoeff.clear(); |
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|
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tempSHVector = getStrengthFuncs(); |
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|
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int nStrength = tempSHVector.size(); |
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for (int i=0; i<nStrength; i++){ |
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strengthL.push_back(tempSHVector[i]->getL()); |
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strengthM.push_back(tempSHVector[i]->getM()); |
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strengthFunc.push_back(tempSHVector[i]->getFunctionType()); |
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strengthCoeff.push_back(tempSHVector[i]->getCoefficient()); |
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} |
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|
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int myATID = getIdent(); |
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|
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makeShape( &nContact, &contactL[0], &contactM[0], &contactFunc[0], |
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&contactCoeff[0], |
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&nRange, &rangeL[0], &rangeM[0], &rangeFunc[0], |
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&rangeCoeff[0], |
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&nStrength, &strengthL[0], &strengthM[0], &strengthFunc[0], |
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&strengthCoeff[0], |
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&myATID, |
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&isError); |
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|
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error initializing the \"%s\" shape in fortran\n", |
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(getName()).c_str() ); |
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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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} |
