src/integrators/LangevinHullForceManager.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef INTEGRATOR_LANGEVINHULLFORCEMANAGER_HPP
#define INTEGRATOR_LANGEVINHULLFORCEMANAGER_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 LangevinHullForceManager
   * Force manager for NPT Langevin Hull 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 LangevinHullForceManager : public ForceManager{
    
  public:
    LangevinHullForceManager(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_;

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

Revision:	1855
Committed:	Tue Apr 2 18:31:51 2013 UTC (12 years, 1 month ago) by gezelter
File size:	3674 byte(s)
Log Message:	Fixed a bunch of bugs in CubicSpline debug sections, ForceMatrix Decomp computing costhetas for non-existent rotation matrices, Hidden accumulator counts, and SMIPD non-coupling
#	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, 234107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#ifndef INTEGRATOR_LANGEVINHULLFORCEMANAGER_HPP
44	#define INTEGRATOR_LANGEVINHULLFORCEMANAGER_HPP
45
46	#include "brains/ForceManager.hpp"
47	#include "brains/Thermo.hpp"
48	#include "primitives/Molecule.hpp"
49	#include "integrators/Velocitizer.hpp"
50	#include "math/Hull.hpp"
51	#include "math/Triangle.hpp"
52	#include "math/SeqRandNumGen.hpp"
53
54	namespace OpenMD {
55
56	/**
57	* @class LangevinHullForceManager
58	* Force manager for NPT Langevin Hull Dynamics
59	* applying friction and random forces as well as torques.
60	* Stochasitc force is determined by area of surface triangles
61	* on the convex hull. See: Kohanoff et al. CHEMPHYSCHEM 2005, 6, 1848-1852.
62	*/
63	class LangevinHullForceManager : public ForceManager{
64
65	public:
66	LangevinHullForceManager(SimInfo * info);
67
68	protected:
69	virtual void postCalculation();
70
71	private:
72	std::vector<Vector3d> genTriangleForces(int nTriangles, RealType variance);
73
74	Globals* simParams;
75	SeqRandNumGen randNumGen_;
76	Velocitizer* veloMunge;
77
78	RealType dt_;
79	RealType targetTemp_;
80	RealType targetPressure_;
81	RealType viscosity_;
82
83	RealType variance_;
84
85	enum HullTypeEnum {
86	hullConvex,
87	hullAlphaShape,
88	hullUnknown
89	};
90
91	std::map<std::string, HullTypeEnum> stringToEnumMap_;
92	HullTypeEnum hullType_;
93
94	bool doThermalCoupling_;
95
96	Hull* surfaceMesh_;
97	std::vector<StuntDouble*> localSites_;
98	};
99
100	} //end namespace OpenMD
101	#endif //LANGEVINHULL_FORCEMANAGER
102