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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#include "primitives/UreyBradleyBend.hpp"

namespace oopse {
  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(double& angle) {
    Bend::calcForce(angle);
    bond_->calcForce();
  }

} //end namespace oopse
Revision:	2448
Committed:	Wed Nov 16 23:10:02 2005 UTC (18 years, 7 months ago) by tim
File size:	2554 byte(s)
Log Message:	OptionSectionParser get compiled
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			#include "primitives/UreyBradleyBend.hpp"
43
44			namespace oopse {
45	gezelter	2204	UreyBradleyBend::UreyBradleyBend(Atom* atom1, Atom* atom2, Atom* atom3, UreyBradleyBendType* bt)
46			: Bend(atom1, atom2, atom3, bt), bond_(NULL){
47			bond_ = new Bond(atom1, atom3, bt->getHarmonicBondType());
48			}
49	gezelter	1930
50	gezelter	2204	UreyBradleyBend::~UreyBradleyBend() {
51	gezelter	1930	delete bond_;
52	gezelter	2204	}
53	gezelter	1930
54	tim	2448	void UreyBradleyBend::calcForce(double& angle) {
55			Bend::calcForce(angle);
56	gezelter	1930	bond_->calcForce();
57	gezelter	2204	}
58	gezelter	1930
59			} //end namespace oopse