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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/dynamicProps/LegendreCorrFunc.hpp" |
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#include "math/LegendrePolynomial.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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LegendreCorrFunc::LegendreCorrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, int order) |
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: ParticleTimeCorrFunc(info, filename, sele1, sele2, DataStorage::dslElectroFrame){ |
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setCorrFuncType("Legendre Correlation Function"); |
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setOutputName(getPrefix(dumpFilename_) + ".lcorr"); |
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LegendrePolynomial polynomial(order); |
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legendre_ = polynomial.getLegendrePolynomial(order); |
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} |
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double LegendreCorrFunc::calcCorrVal(int frame1, int frame2, StuntDouble* sd1, StuntDouble* sd2) { |
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Vector3d v1 =sd1->getA(frame1).getColumn(2); |
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Vector3d v2 = sd2->getA(frame2).getColumn(2); |
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return legendre_.evaluate(dot(v1, v2)/(v1.length()*v2.length())); |
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tim |
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} |
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void LegendreCorrFunc::validateSelection(const SelectionManager& seleMan) { |
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StuntDouble* sd; |
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int i; |
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for (sd = seleMan1_.beginSelected(i); sd != NULL; sd = seleMan1_.nextSelected(i)) { |
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if (!sd->isDirectionalAtom()) { |
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sprintf(painCave.errMsg, |
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"LegendreCorrFunc::validateSelection Error: selected atoms do not Directional\n"); |
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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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