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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. 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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* 2. 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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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#ifndef APPLICATIONS_DYNAMICPROPS_MULTIPASSCORRFUNC_HPP |
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#define APPLICATIONS_DYNAMICPROPS_MULTIPASSCORRFUNC_HPP |
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#include <string> |
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#include <vector> |
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#include "brains/SimInfo.hpp" |
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#include "io/DumpReader.hpp" |
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#include "primitives/StuntDouble.hpp" |
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#include "selection/SelectionEvaluator.hpp" |
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#include "selection/SelectionManager.hpp" |
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namespace OpenMD { |
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/** |
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* @class MultipassCorrFunc MultipassCorrFunc.hpp "applications/dynamicProps/MultipassCorrFunc" |
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* @brief Base class for Correlation function that reads the dump file to pre-process into more manageable data units |
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*/ |
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class MultipassCorrFunc { |
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public: |
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MultipassCorrFunc(SimInfo* info, const std::string& filename, |
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const std::string& sele1, const std::string& sele2, |
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int storageLayout); |
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virtual ~MultipassCorrFunc(){ } |
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void doCorrelate(); |
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void setOutputName(const std::string& filename) { |
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outputFilename_ = filename; |
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} |
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const std::string& getOutputFileName() const { |
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return outputFilename_; |
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} |
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const std::string& getCorrFuncType() const { |
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return corrFuncType_; |
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} |
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void setCorrFuncType(const std::string& type) { |
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corrFuncType_ = type; |
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} |
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void setExtraInfo(const std::string& extra) { |
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extra_ = extra; |
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} |
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protected: |
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virtual void preCorrelate(); |
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virtual void correlation(); |
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virtual void postCorrelate(); |
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virtual void updateFrame(int frame); |
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virtual void computeProperty1(int frame, StuntDouble* sd, int index) = 0; |
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virtual void computeProperty2(int frame, StuntDouble* sd, int index) = 0; |
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virtual RealType calcCorrVal(int frame1, int frame2, int id1, int id2) = 0; |
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int storageLayout_; |
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RealType deltaTime_; |
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int nTimeBins_; |
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int nFrames_; |
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std::vector<RealType> histogram_; |
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std::vector<int> count_; |
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std::vector<RealType> times_; |
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SimInfo* info_; |
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std::string dumpFilename_; |
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SelectionManager seleMan1_; |
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SelectionManager seleMan2_; |
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private: |
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virtual void writeCorrelate(); |
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virtual void validateSelection(const SelectionManager& seleMan) {} |
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Snapshot* currentSnapshot_; |
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std::string selectionScript1_; |
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std::string selectionScript2_; |
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SelectionEvaluator evaluator1_; |
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SelectionEvaluator evaluator2_; |
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std::string outputFilename_; |
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std::string corrFuncType_; |
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std::string extra_; |
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std::vector<std::vector<int> > sele1ToIndex_; |
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std::vector<std::vector<int> > sele2ToIndex_; |
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}; |
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} |
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#endif |