OpenMD 3.0
Molecular Dynamics in the Open
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ZconsVisitor.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 VISITORS_ZCONSVISITOR_HPP
46#define VISITORS_ZCONSVISITOR_HPP
47
48#include "io/ZConsReader.hpp"
50#include "visitors/AtomData.hpp"
51#include "visitors/BaseVisitor.hpp"
52
53namespace OpenMD {
54
55 /**
56 * @class ZConsVisitor
57 * @note
58 */
59 class ZConsVisitor : public BaseVisitor {
60 public:
61 using BaseVisitor::visit;
62 enum ZConsState { zsFixed = 0, zsMoving };
63
64 ZConsVisitor(SimInfo* info);
66
67 virtual void visit(Atom* atom);
68 virtual void visit(DirectionalAtom* datom);
69 virtual void visit(RigidBody* rb);
70
71 virtual void update();
72
73 bool haveZconsMol() { return !zmolStates_.empty(); }
74
75 virtual const std::string toString();
76
77 protected:
78 void internalVisit(StuntDouble* sd, const std::string& prefix);
79 bool isZconstraint(int index, std::string& prefix);
80 void readZconsFile(RealType time);
81
82 private:
83 std::vector<RealType> zconsPos;
84 std::map<int, ZConsState> zmolStates_;
85 RealType zconsTol_;
86 RealType zconsTime_;
87 std::string zconsFilename_;
88 ZConsReader* zconsReader_;
89 SimInfo* info_ {nullptr};
90 Snapshot* currSnapshot_;
91 std::map<int, int> zatomToZmol_;
92 };
93} // namespace OpenMD
94
95#endif // _ZCONS_VISITOR_H_
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
"Don't move, or you're dead! Stand up! Captain, we've got them!"
ZConsVisitor(SimInfo *info)
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.