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
#	User	Rev	Content
1	gezelter	1629	/*
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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	1629	*/
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	gezelter	1855	bool doThermalCoupling_;
95	gezelter	1629
96			Hull* surfaceMesh_;
97			std::vector<StuntDouble*> localSites_;
98			};
99
100			} //end namespace OpenMD
101			#endif //LANGEVINHULL_FORCEMANAGER
102