src/perturbations/UniformField.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 

/*! \file perturbations/UniformField.hpp
    \brief Uniform Electric Field perturbation
*/

#ifndef PERTURBATIONS_UNIFORMFIELD_HPP
#define PERTURBATIONS_UNIFORMFIELD_HPP

#include "perturbations/Perturbation.hpp"
#include "brains/SimInfo.hpp"

namespace OpenMD {
   
  //! Applies a uniform (vector) electric field to the system
  /*! The field is applied as an external perturbation.  The user specifies

  \code{.unparsed}
    uniformField = (ex, ey, ez);
  \endcode 
    
    in the .md file where the values of ex, ey, and ez are in units of
    \f$ V / \AA \f$

   The external field applies a force on charged atoms, \f$ \mathbf{F}
   = C \mathbf{E} \f$.  For dipolar atoms, the field applies both a
   potential, \f$ U = - \mathbf{D} \cdot \mathbf{E} \f$ and a torque,
   \f$ \mathbf{\tau} = \mathbf{D} \times \mathbf{E} \f$.
  */ 
  class UniformField : public Perturbation {
    
  public:
    UniformField(SimInfo* info);
    
  protected:
    virtual void initialize();
    virtual void applyPerturbation();
    
  private:
    bool initialized;
    bool doUniformField;
    bool doParticlePot;
    Globals* simParams;
    SimInfo* info_;
    Vector3d EF;
  };
  
} //end namespace OpenMD
#endif

Revision:	2020
Committed:	Mon Sep 22 19:18:35 2014 UTC (10 years, 10 months ago) by gezelter
File size:	3393 byte(s)
Log Message:	Fixes for restraints, renaming of UniformField
#	User	Rev	Content
1	jmarr	1780	/*
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			* 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	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	jmarr	1780	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41			*/
42
43
44	gezelter	2020	/*! \file perturbations/UniformField.hpp
45			\brief Uniform Electric Field perturbation
46			*/
47
48			#ifndef PERTURBATIONS_UNIFORMFIELD_HPP
49			#define PERTURBATIONS_UNIFORMFIELD_HPP
50
51	jmarr	1780	#include "perturbations/Perturbation.hpp"
52			#include "brains/SimInfo.hpp"
53
54			namespace OpenMD {
55
56	gezelter	2020	//! Applies a uniform (vector) electric field to the system
57			/*! The field is applied as an external perturbation. The user specifies
58
59			\code{.unparsed}
60			uniformField = (ex, ey, ez);
61			\endcode
62	jmarr	1780
63	gezelter	2020	in the .md file where the values of ex, ey, and ez are in units of
64			\f$ V / \AA \f$
65
66			The external field applies a force on charged atoms, \f$ \mathbf{F}
67			= C \mathbf{E} \f$. For dipolar atoms, the field applies both a
68			potential, \f$ U = - \mathbf{D} \cdot \mathbf{E} \f$ and a torque,
69			\f$ \mathbf{\tau} = \mathbf{D} \times \mathbf{E} \f$.
70			*/
71			class UniformField : public Perturbation {
72
73	jmarr	1780	public:
74	gezelter	2020	UniformField(SimInfo* info);
75	jmarr	1780
76			protected:
77			virtual void initialize();
78			virtual void applyPerturbation();
79
80			private:
81			bool initialized;
82	gezelter	2020	bool doUniformField;
83	jmarr	1780	bool doParticlePot;
84			Globals* simParams;
85			SimInfo* info_;
86			Vector3d EF;
87			};
88
89			} //end namespace OpenMD
90			#endif
91