OpenMD 3.0
Molecular Dynamics in the Open
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P2OrderParameter.hpp
1/*
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32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
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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_STATICPROPS_P2ORDERPARAMETER_HPP
46#define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
47
48#include "applications/staticProps/StaticAnalyser.hpp"
49#include "selection/SelectionEvaluator.hpp"
50#include "selection/SelectionManager.hpp"
51
52using namespace std;
53namespace OpenMD {
54
56 public:
57 P2OrderParameter(SimInfo* info, const string& filename,
58 const string& sele1);
59 P2OrderParameter(SimInfo* info, const string& filename, const string& sele1,
60 const string& sele2);
61 P2OrderParameter(SimInfo* info, const string& filename, const string& sele1,
62 const int seleOffset);
63 virtual void process();
64
65 private:
66 struct OrderParam {
67 RealType p2;
68 Vector3d director;
69 RealType angle;
70 };
71
72 void writeP2();
73
74 Snapshot* currentSnapshot_;
75
76 bool doVect_;
77 bool doOffset_;
78 string selectionScript1_;
79 string selectionScript2_;
80 SelectionManager seleMan1_;
81 SelectionManager seleMan2_;
82 SelectionEvaluator evaluator1_;
83 SelectionEvaluator evaluator2_;
84 int seleOffset_;
85
86 vector<OrderParam> orderParams_;
87 };
88} // namespace OpenMD
89
90#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.