OpenMD 3.0
Molecular Dynamics in the Open
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ActionCorrFunc.hpp
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35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef APPLICATIONS_DYNAMICPROPS_ACTIONCORRFUNC_HPP
46#define APPLICATIONS_DYNAMICPROPS_ACTIONCORRFUNC_HPP
47
48#include <string>
49#include <vector>
50
51#include "applications/dynamicProps/TimeCorrFunc.hpp"
53#include "brains/SimInfo.hpp"
54#include "brains/Thermo.hpp"
56#include "utils/Accumulator.hpp"
57
58namespace OpenMD {
59
60 class ActionCorrFunc : public SystemACF<Mat3x3d> {
61 public:
62 ActionCorrFunc(SimInfo* info, const std::string& filename,
63 const std::string& sele1, const std::string& sele2);
64
65 protected:
66 virtual void computeProperty1(int frame1);
67 Mat3x3d calcCorrVal(int frame1, int frame2);
68
69 ForceManager* forceMan_;
70 Thermo* thermo_;
71
72 std::vector<Mat3x3d> action_;
73 std::vector<RealType> time_;
74 Utils::RealAccumulator pressure_ {};
75 };
76} // namespace OpenMD
77
78#endif
ForceManager is responsible for calculating both the short range (bonded) interactions and long range...
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.