MPFrameTimeCorrFunc.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
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 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
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 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
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 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
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 *    distribution.
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 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
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 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
#ifndef APPLICATIONS_DYNAMICPROPS_MPFRAMETIMECORRFUNC_HPP
#define APPLICATIONS_DYNAMICPROPS_MPFRAMETIMECORRFUNC_HPP
 
#include "applications/dynamicProps/MultipassCorrFunc.hpp"
 
namespace OpenMD {
 
  template<typename T>  
  class MPFrameTimeCorrFunc : public MultipassCorrFunc<T> {
  public:
    MPFrameTimeCorrFunc(SimInfo* info, const std::string& filename, 
                        const std::string& sele1, const std::string& sele2, 
                        int storageLayout);
 
  protected:   
    virtual void computeProperty(int frame) = 0;
    virtual T calcCorrVal(int frame1, int frame2) = 0;
    virtual void correlateFrames(int frame1, int frame2, int timeBin);
    virtual int computeProperty1(int frame, StuntDouble* sd) { return -1; }
    virtual int computeProperty2(int frame, StuntDouble* sd) { return -1; }
    virtual void computeFrame(int frame);
  };
 
}
#endif