applications/hydrodynamics/BeadModel.hpp


/*
 * 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.
 */
#ifndef APPLICATION_HYDRODYNAMICS_BEADMODEL_HPP
#define APPLICATION_HYDRODYNAMICS_BEADMODEL_HPP

#include "applications/hydrodynamics/ApproximationModel.hpp"
#include "utils/ElementsTable.hpp"

namespace oopse {

class BeadModel : public ApproximationModel {
    public:
        BeadModel(StuntDouble* sd, SimInfo* info) : ApproximationModel(sd, info) {}
    private:
        virtual bool createBeads(std::vector<BeadParam>& beads);
        bool createSingleBead(Atom* atom, std::vector<BeadParam>& beads);        
};

}

#endif
Revision:	1210
Committed:	Wed Jan 23 03:45:33 2008 UTC (17 years, 3 months ago) by gezelter
Original Path:	*trunk/src/applications/hydrodynamics/BeadModel.hpp*
File size:	2604 byte(s)
Log Message:	Removed older version of openbabel from our code. We now have a configure check to see if openbabel is installed and then we link to the stuff we need. Conversion to OOPSE's md format is handled by only one application (atom2md), so most of the work went on there. ElementsTable still needs some work to function in parallel.
#	User	Rev	Content
1	tim	898
2			/*
3			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
4			*
5			* The University of Notre Dame grants you ("Licensee") a
6			* non-exclusive, royalty free, license to use, modify and
7			* redistribute this software in source and binary code form, provided
8			* that the following conditions are met:
9			*
10			* 1. Acknowledgement of the program authors must be made in any
11			* publication of scientific results based in part on use of the
12			* program. An acceptable form of acknowledgement is citation of
13			* the article in which the program was described (Matthew
14			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
15			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
16			* Parallel Simulation Engine for Molecular Dynamics,"
17			* J. Comput. Chem. 26, pp. 252-271 (2005))
18			*
19			* 2. Redistributions of source code must retain the above copyright
20			* notice, this list of conditions and the following disclaimer.
21			*
22			* 3. Redistributions in binary form must reproduce the above copyright
23			* notice, this list of conditions and the following disclaimer in the
24			* documentation and/or other materials provided with the
25			* distribution.
26			*
27			* This software is provided "AS IS," without a warranty of any
28			* kind. All express or implied conditions, representations and
29			* warranties, including any implied warranty of merchantability,
30			* fitness for a particular purpose or non-infringement, are hereby
31			* excluded. The University of Notre Dame and its licensors shall not
32			* be liable for any damages suffered by licensee as a result of
33			* using, modifying or distributing the software or its
34			* derivatives. In no event will the University of Notre Dame or its
35			* licensors be liable for any lost revenue, profit or data, or for
36			* direct, indirect, special, consequential, incidental or punitive
37			* damages, however caused and regardless of the theory of liability,
38			* arising out of the use of or inability to use software, even if the
39			* University of Notre Dame has been advised of the possibility of
40			* such damages.
41			*/
42			#ifndef APPLICATION_HYDRODYNAMICS_BEADMODEL_HPP
43			#define APPLICATION_HYDRODYNAMICS_BEADMODEL_HPP
44
45	tim	906	#include "applications/hydrodynamics/ApproximationModel.hpp"
46	gezelter	1210	#include "utils/ElementsTable.hpp"
47	tim	898
48			namespace oopse {
49
50	tim	906	class BeadModel : public ApproximationModel {
51	tim	898	public:
52	tim	906	BeadModel(StuntDouble* sd, SimInfo* info) : ApproximationModel(sd, info) {}
53	tim	898	private:
54			virtual bool createBeads(std::vector<BeadParam>& beads);
55			bool createSingleBead(Atom* atom, std::vector<BeadParam>& beads);
56			};
57
58			}
59
60			#endif