src/primitives/Atom.cpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.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 oopse {

Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData) ,atomType_(at) {
 mass_ = at->getMass();
}

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

std::vector<double> Atom::getGrad() {
     std::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:	1846
Committed:	Sat Dec 4 00:01:32 2004 UTC (19 years, 7 months ago) by tim
File size:	1643 byte(s)
Log Message:	Dump2Xyz is also working, energy of NVE is not conserved
#	User	Rev	Content
1	tim	1692	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.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
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	gezelter	1490
26	tim	1492	#include "primitives/Atom.hpp"
27	tim	1692	namespace oopse {
28	gezelter	1490
29	tim	1692	Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData) ,atomType_(at) {
30	tim	1846	mass_ = at->getMass();
31	gezelter	1490	}
32
33	tim	1692	Mat3x3d Atom::getI() {
34			return Mat3x3d::identity();
35			}
36	gezelter	1490
37	tim	1692	std::vector<double> Atom::getGrad() {
38	tim	1826	std::vector<double> grad(3);
39	tim	1692	Vector3d force= getFrc();
40	gezelter	1490
41	tim	1692	grad[0] = -force[0];
42			grad[1] = -force[1];
43			grad[2] = -force[2];
44	gezelter	1490
45	tim	1692	return grad;
46			}
47	gezelter	1490
48	tim	1692	void Atom::accept(BaseVisitor* v) {
49			v->visit(this);
50			}
51	gezelter	1490
52			}