# | Line 1 | Line 1 | |
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1 | /* | |
2 | < | * Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
2 | > | * Copyright (C) 2000-2009 The Open Molecular Dynamics Engine (OpenMD) project |
3 | * | |
4 | < | * Contact: oopse@oopse.org |
4 | > | * Contact: gezelter@openscience.org |
5 | * | |
6 | * This program is free software; you can redistribute it and/or | |
7 | * modify it under the terms of the GNU Lesser General Public License | |
# | Line 23 | Line 23 | |
23 | * | |
24 | */ | |
25 | ||
26 | < | namespace oopse { |
26 | > | #include "primitives/Atom.hpp" |
27 | > | namespace OpenMD { |
28 | ||
29 | < | Atom::Atom() : objType_(otAtom), storage_(&Snapshot::atomData){ |
29 | > | Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData) ,atomType_(at) { |
30 | ||
31 | } | |
32 | ||
# | Line 33 | Line 34 | Mat3x3d Atom::getI() { | |
34 | return Mat3x3d::identity(); | |
35 | } | |
36 | ||
36 | – | void Atom::setI(Mat3x3d& I) { |
37 | – | //warning message |
38 | – | } |
39 | – | |
37 | std::vector<double> Atom::getGrad() { | |
38 | vector<double> grad(3); | |
39 | Vector3d force= getFrc(); |
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