ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/dynamicProps/FreqFlucCorrFunc.hpp
Revision: 2003
Committed: Sun Jun 1 19:28:44 2014 UTC (11 years, 3 months ago) by gezelter
File size: 3402 byte(s)
Log Message:
Added Frequency Fluctuation Correlation Function

File Contents

# User Rev Content
1 gezelter 2003 /*
2     * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3     *
4     * The University of Notre Dame grants you ("Licensee") a
5     * non-exclusive, royalty free, license to use, modify and
6     * redistribute this software in source and binary code form, provided
7     * that the following conditions are met:
8     *
9     * 1. Redistributions of source code must retain the above copyright
10     * notice, this list of conditions and the following disclaimer.
11     *
12     * 2. Redistributions in binary form must reproduce the above copyright
13     * notice, this list of conditions and the following disclaimer in the
14     * documentation and/or other materials provided with the
15     * distribution.
16     *
17     * This software is provided "AS IS," without a warranty of any
18     * kind. All express or implied conditions, representations and
19     * warranties, including any implied warranty of merchantability,
20     * fitness for a particular purpose or non-infringement, are hereby
21     * excluded. The University of Notre Dame and its licensors shall not
22     * be liable for any damages suffered by licensee as a result of
23     * using, modifying or distributing the software or its
24     * derivatives. In no event will the University of Notre Dame or its
25     * licensors be liable for any lost revenue, profit or data, or for
26     * direct, indirect, special, consequential, incidental or punitive
27     * damages, however caused and regardless of the theory of liability,
28     * arising out of the use of or inability to use software, even if the
29     * University of Notre Dame has been advised of the possibility of
30     * such damages.
31     *
32     * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33     * research, please cite the appropriate papers when you publish your
34     * work. Good starting points are:
35     *
36     * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37     * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38     * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39     * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40     * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41     */
42    
43     /*! \file FreqFlucCorrFunc.hpp
44     \brief Frequency Fluctuation Correlation Function
45     */
46    
47     #ifndef APPLICATIONS_DYNAMICPROPS_FREQFLUCCORRFUNC_HPP
48     #define APPLICATIONS_DYNAMICPROPS_FREQFLUCCORRFUNC_HPP
49    
50     #include "applications/dynamicProps/ParticleTimeCorrFunc.hpp"
51     namespace OpenMD {
52    
53     //! Frequency Fluctuation Correlation Function
54     /*! See <http://dx.doi.org/10.1021/jp010798o>
55    
56     Williams, Loring, and Fayer, J. Phys. Chem. B 2001, 105, 4068-4071 for details
57    
58     Makes an assumption that the frequency depends on the
59     orientation of the dipole relative to the local Electric
60     Field. Requires a preCorrelate to compute the mean of
61     \f$ = \langle \mathbf{E} \cdot \mathbf{u} \rangle \f$
62    
63     */
64     class FreqFlucCorrFunc : public ParticleTimeCorrFunc {
65     public:
66     FreqFlucCorrFunc(SimInfo* info, const std::string& filename,
67     const std::string& sele1, const std::string& sele2,
68     long long int memSize);
69    
70     private:
71     virtual RealType calcCorrVal(int frame1, int frame2, StuntDouble* sd1, StuntDouble* sd2);
72     virtual void validateSelection(const SelectionManager& seleMan);
73     virtual void preCorrelate();
74     RealType mean_;
75     };
76     }
77     #endif