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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 "applications/dynamicProps/CrossTimeCorrFunc.hpp" |
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|
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namespace oopse { |
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|
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CrossTimeCorrFunc::CrossTimeCorrFunc(SimInfo * info, const std::string & filename, |
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const std :: string & sele1, const std :: string & sele2, int storageLayout) |
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: TimeCorrFunc(info, filename, sele1, sele2, storageLayout) { |
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|
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nSelected1_ = seleMan1_.getSelectionCount(); |
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nSelected2_ = seleMan2_.getSelectionCount(); |
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nSelectedPairs_ = nSelected1_ * nSelected2_; |
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} |
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|
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void CrossTimeCorrFunc::correlateFrames(int frame1, int frame2) { |
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Snapshot* snapshot1 = bsMan_->getSnapshot(frame1); |
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Snapshot* snapshot2 = bsMan_->getSnapshot(frame2); |
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assert(snapshot1 && snapshot2); |
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|
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double time1 = snapshot1->getTime(); |
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double time2 = snapshot2->getTime(); |
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|
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int timeBin = int ((time2 - time1) /deltaTime_ + 0.5); |
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count_[timeBin] += nSelectedPairs_ ; |
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|
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int i; |
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int j; |
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StuntDouble* sd1; |
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StuntDouble* sd2; |
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for (sd1 = seleMan1_.beginSelected(i); sd1 != NULL; sd1 = seleMan1_.nextSelected(i)) { |
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|
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for (sd2 = seleMan2_.beginSelected(j); sd2 != NULL; sd2 = seleMan2_.nextSelected(j)) { |
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double corrVal = calcCorrVal(frame1, frame2, sd1, sd2); |
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histogram_[timeBin] += corrVal; |
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} |
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} |
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} |
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|
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} |
