test/brains/Atom.cpp

/*
 * Copyright (C) 2000-2009  The Open Molecular Dynamics Engine (OpenMD) project
 * 
 * Contact: gezelter@openscience.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */

#include "primitives/Atom.hpp"
namespace OpenMD {

Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData) ,atomType_(at) {

}

Mat3x3d Atom::getI() {
    return Mat3x3d::identity();
}    

std::vector<double> Atom::getGrad() {
    vector<double> grad(3);
    Vector3d force= getFrc();

    grad[0] = -force[0];
    grad[1] = -force[1];
    grad[2] = -force[2];
    
    return grad;
}    

void Atom::accept(BaseVisitor* v) {
    v->visit(this);
}    

}
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (15 years, 3 months ago) by chuckv
File size:	1617 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	tim	147	/*
2	gezelter	1390	* Copyright (C) 2000-2009 The Open Molecular Dynamics Engine (OpenMD) project
3	tim	147	*
4	gezelter	1390	* Contact: gezelter@openscience.org
5	tim	147	*
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
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26	tim	197	#include "primitives/Atom.hpp"
27	gezelter	1390	namespace OpenMD {
28	tim	147
29	tim	197	Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData) ,atomType_(at) {
30	tim	147
31			}
32
33			Mat3x3d Atom::getI() {
34			return Mat3x3d::identity();
35			}
36
37			std::vector<double> Atom::getGrad() {
38			vector<double> grad(3);
39			Vector3d force= getFrc();
40
41			grad[0] = -force[0];
42			grad[1] = -force[1];
43			grad[2] = -force[2];
44
45			return grad;
46			}
47
48			void Atom::accept(BaseVisitor* v) {
49			v->visit(this);
50			}
51
52			}