OpenMD 3.0
Molecular Dynamics in the Open
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ShapeBuilder.hpp
1/*
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31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
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 HYDRODYNAMICS_SHAPEBUILDER_HPP
46#define HYDRODYNAMICS_SHAPEBUILDER_HPP
47
48#include "hydrodynamics/Shape.hpp"
51
52namespace OpenMD {
53
55 public:
56 static Shape* createShape(StuntDouble* sd);
57 static Shape* createShape(Molecule* mol);
58
59 private:
60 static Shape* internalCreateShape(Atom* atom);
61 static Shape* internalCreateShape(DirectionalAtom* datom);
62 static Shape* internalCreateShape(RigidBody* rb);
63 };
64} // namespace OpenMD
65
66#endif
This basic Periodic Table class was originally taken from the data.h file in OpenBabel.
"Don't move, or you're dead! Stand up! Captain, we've got them!"
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.