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 |