applications/hydrodynamics/ApproximationModel.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. 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]  Vardeman & Gezelter, in progress (2009).                        
 */
#ifndef APPLICATION_HYDRODYNAMICS_APPROXIMATIONMODEL_HPP
#define APPLICATION_HYDRODYNAMICS_APPROXIMATIONMODEL_HPP
#include <vector>

#include "math/Vector3.hpp"
#include "math/SquareMatrix3.hpp"
#include "math/DynamicRectMatrix.hpp"
#include "primitives/Molecule.hpp"
#include "utils/any.hpp"
#include "applications/hydrodynamics/HydrodynamicsModel.hpp"
namespace OpenMD {

  class Shape;
  class ApproximationModel :  public HydrodynamicsModel {
  public:
    ApproximationModel(StuntDouble* sd, SimInfo* info);
    
    virtual bool calcHydroProps(Shape* shape, RealType viscosity, RealType temperature);
    virtual void init();
    virtual void writeBeads(std::ostream& os);
  private:
    virtual bool createBeads(std::vector<BeadParam>& beads) = 0;
    
    bool calcHydroPropsAtCR(std::vector<BeadParam>& beads, RealType viscosity, RealType temperature, HydroProp* cr);
    bool calcHydroPropsAtCD(std::vector<BeadParam>& beads, RealType viscosity, RealType temperature, HydroProp* cd);
    std::vector<BeadParam> beads_;
};
  

}

#endif

Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/applications/hydrodynamics/ApproximationModel.hpp*
File size:	3162 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	tim	906	/*
2			* 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	tim	906	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	906	* 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			* [4] Vardeman & Gezelter, in progress (2009).
40	tim	906	*/
41			#ifndef APPLICATION_HYDRODYNAMICS_APPROXIMATIONMODEL_HPP
42			#define APPLICATION_HYDRODYNAMICS_APPROXIMATIONMODEL_HPP
43			#include <vector>
44
45			#include "math/Vector3.hpp"
46			#include "math/SquareMatrix3.hpp"
47			#include "math/DynamicRectMatrix.hpp"
48			#include "primitives/Molecule.hpp"
49			#include "utils/any.hpp"
50			#include "applications/hydrodynamics/HydrodynamicsModel.hpp"
51	gezelter	1390	namespace OpenMD {
52	tim	906
53	gezelter	972	class Shape;
54			class ApproximationModel : public HydrodynamicsModel {
55			public:
56			ApproximationModel(StuntDouble* sd, SimInfo* info);
57
58			virtual bool calcHydroProps(Shape* shape, RealType viscosity, RealType temperature);
59			virtual void init();
60			virtual void writeBeads(std::ostream& os);
61			private:
62			virtual bool createBeads(std::vector<BeadParam>& beads) = 0;
63
64	gezelter	981	bool calcHydroPropsAtCR(std::vector<BeadParam>& beads, RealType viscosity, RealType temperature, HydroProp* cr);
65			bool calcHydroPropsAtCD(std::vector<BeadParam>& beads, RealType viscosity, RealType temperature, HydroProp* cd);
66	gezelter	972	std::vector<BeadParam> beads_;
67	tim	906	};
68	gezelter	972
69	tim	906
70			}
71
72			#endif
73