OpenMD 3.0
Molecular Dynamics in the Open
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RhoR.hpp
1/*
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32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
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_STATICPROPS_RHOR_HPP
46#define APPLICATIONS_STATICPROPS_RHOR_HPP
47
48#include "applications/staticProps/RadialDistrFunc.hpp"
49
50namespace OpenMD {
51
52 class RhoR : public StaticAnalyser {
53 public:
54 RhoR(SimInfo* info, const std::string& filename, const std::string& sele,
55 RealType len, int nrbins, RealType particleR);
56
57 int getNRBins() { return nRBins_; }
58
59 RealType getLength() { return len_; }
60
61 virtual void process();
62
63 private:
64 void processHistogram();
65
66 void writeRhoR();
67
68 Snapshot* currentSnapshot_;
69
70 int nProcessed_;
71 std::string selectionScript_;
72 SelectionEvaluator evaluator_;
73 SelectionManager seleMan_;
74
75 RealType len_;
76 int nRBins_;
77 RealType deltaR_;
78 RealType particleR_;
79
80 std::vector<int> histogram_;
81 std::vector<RealType> avgRhoR_;
82 };
83} // namespace OpenMD
84
85#endif
"selection/SelectionEvaluator"
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
The Snapshot class is a repository storing dynamic data during a Simulation.
Definition Snapshot.hpp:147
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.