src/integrators/SMIPDForceManager.hpp

/*
 * Copyright (c) 2008, 2010 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 INTEGRATOR_SMIPDFORCEMANAGER_HPP
#define INTEGRATOR_SMIPDFORCEMANAGER_HPP

#include "brains/ForceManager.hpp"
#include "brains/Thermo.hpp"
#include "primitives/Molecule.hpp"
#include "integrators/Velocitizer.hpp"
#include "math/Hull.hpp"
#include "math/Triangle.hpp"
#include "math/SeqRandNumGen.hpp"

namespace OpenMD {
   
  /**
   * @class SMIDForceManager
   * Force manager for Surface Mesh Implicit Pressure Dynamics
   * applying friction and random forces as well as torques. 
   * Stochasitc force is determined by area of surface triangles 
   * on the convex hull. See: Kohanoff et al. CHEMPHYSCHEM 2005, 6, 1848-1852.
   */
  class SMIPDForceManager : public ForceManager{
    
  public:
    SMIPDForceManager(SimInfo * info);
    
  protected:
    virtual void postCalculation();
    
  private:
    std::vector<Vector3d> genTriangleForces(int nTriangles, RealType variance);

    Globals* simParams;
    SeqRandNumGen randNumGen_;    
    Velocitizer* veloMunge;

    RealType dt_;
    RealType targetTemp_;
    RealType targetPressure_; 
    RealType viscosity_;

    RealType variance_;

  enum HullTypeEnum {
      hullConvex,
      hullAlphaShape,
      hullUnknown
    };
    
    std::map<std::string, HullTypeEnum> stringToEnumMap_;
    HullTypeEnum hullType_;


    Hull* surfaceMesh_;
    std::vector<StuntDouble*> localSites_;
  };
  
} //end namespace OpenMD
#endif //SIMPD_FORCEMANAGER

Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3549 byte(s)
Log Message:	Creating busticated version of OpenMD
#	Content
1	/*
2	* Copyright (c) 2008, 2010 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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	*
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	*/
41
42	#ifndef INTEGRATOR_SMIPDFORCEMANAGER_HPP
43	#define INTEGRATOR_SMIPDFORCEMANAGER_HPP
44
45	#include "brains/ForceManager.hpp"
46	#include "brains/Thermo.hpp"
47	#include "primitives/Molecule.hpp"
48	#include "integrators/Velocitizer.hpp"
49	#include "math/Hull.hpp"
50	#include "math/Triangle.hpp"
51	#include "math/SeqRandNumGen.hpp"
52
53	namespace OpenMD {
54
55	/**
56	* @class SMIDForceManager
57	* Force manager for Surface Mesh Implicit Pressure Dynamics
58	* applying friction and random forces as well as torques.
59	* Stochasitc force is determined by area of surface triangles
60	* on the convex hull. See: Kohanoff et al. CHEMPHYSCHEM 2005, 6, 1848-1852.
61	*/
62	class SMIPDForceManager : public ForceManager{
63
64	public:
65	SMIPDForceManager(SimInfo * info);
66
67	protected:
68	virtual void postCalculation();
69
70	private:
71	std::vector<Vector3d> genTriangleForces(int nTriangles, RealType variance);
72
73	Globals* simParams;
74	SeqRandNumGen randNumGen_;
75	Velocitizer* veloMunge;
76
77	RealType dt_;
78	RealType targetTemp_;
79	RealType targetPressure_;
80	RealType viscosity_;
81
82	RealType variance_;
83
84	enum HullTypeEnum {
85	hullConvex,
86	hullAlphaShape,
87	hullUnknown
88	};
89
90	std::map<std::string, HullTypeEnum> stringToEnumMap_;
91	HullTypeEnum hullType_;
92
93
94
95	Hull* surfaceMesh_;
96	std::vector<StuntDouble*> localSites_;
97	};
98
99	} //end namespace OpenMD
100	#endif //SIMPD_FORCEMANAGER
101