src/primitives/UreyBradleyBend.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "primitives/UreyBradleyBend.hpp"

namespace OpenMD {
  UreyBradleyBend::UreyBradleyBend(Atom* atom1, Atom* atom2, Atom* atom3, UreyBradleyBendType* bt) 
    : Bend(atom1, atom2, atom3, bt), bond_(NULL){
      bond_ = new Bond(atom1, atom3, bt->getHarmonicBondType());
    }

  UreyBradleyBend::~UreyBradleyBend() {
    delete bond_;
  }

  void UreyBradleyBend::calcForce(RealType& angle, bool doParticlePot) {
    Bend::calcForce(angle, doParticlePot);
    bond_->calcForce(doParticlePot);
    if (doParticlePot) {
      atom2_->addParticlePot(bond_->getPotential());
    }
  }

} //end namespace OpenMD
Revision:	1712
Committed:	Sat May 19 13:30:21 2012 UTC (12 years, 11 months ago) by gezelter
File size:	2797 byte(s)
Log Message:	Bugfixes (mostly related to particlePot and storageLayout).
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43			#include "primitives/UreyBradleyBend.hpp"
44
45	gezelter	1390	namespace OpenMD {
46	gezelter	507	UreyBradleyBend::UreyBradleyBend(Atom* atom1, Atom* atom2, Atom* atom3, UreyBradleyBendType* bt)
47			: Bend(atom1, atom2, atom3, bt), bond_(NULL){
48			bond_ = new Bond(atom1, atom3, bt->getHarmonicBondType());
49			}
50	gezelter	246
51	gezelter	507	UreyBradleyBend::~UreyBradleyBend() {
52	gezelter	246	delete bond_;
53	gezelter	507	}
54	gezelter	246
55	gezelter	1712	void UreyBradleyBend::calcForce(RealType& angle, bool doParticlePot) {
56			Bend::calcForce(angle, doParticlePot);
57			bond_->calcForce(doParticlePot);
58			if (doParticlePot) {
59			atom2_->addParticlePot(bond_->getPotential());
60			}
61	gezelter	507	}
62	gezelter	246
63	gezelter	1390	} //end namespace OpenMD