src/rnemd/RNEMDParameters.hpp

/*
 * Copyright (c) 2012 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef RNEMD_RNEMDPARAMTERS_HPP
#define RNEMD_RNEMDPARAMTERS_HPP

#include "types/DataHolder.hpp"

namespace OpenMD {
  class RNEMDParameters : public DataHolder {
    DeclareParameter(UseRNEMD, bool);
    DeclareParameter(ObjectSelection, std::string);
    DeclareParameter(Method, std::string);
    DeclareParameter(FluxType, std::string);
    DeclareParameter(ExchangeTime, RealType);
    DeclareParameter(KineticFlux, RealType);
    DeclareParameter(MomentumFlux, RealType);
    DeclareParameter(MomentumFluxVector, Vector3d);
    DeclareParameter(SlabWidth, RealType);
    DeclareParameter(SlabACenter, RealType);
    DeclareParameter(SlabBCenter, RealType);
    DeclareParameter(OutputFileName, std::string);
    DeclareParameter(OutputBins, int);
    DeclareParameter(OutputFields, std::string);    
  public:
    RNEMDParameters();
    virtual ~RNEMDParameters();
    virtual void validate();
    
  };
}
#endif
Revision:	1773
Committed:	Tue Aug 7 18:26:40 2012 UTC (12 years, 9 months ago) by gezelter
File size:	3104 byte(s)
Log Message:	Adding new RNEMD options and output file format
#	User	Rev	Content
1	gezelter	1731	/*
2			* Copyright (c) 2012 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41			*/
42
43			#ifndef RNEMD_RNEMDPARAMTERS_HPP
44			#define RNEMD_RNEMDPARAMTERS_HPP
45
46			#include "types/DataHolder.hpp"
47
48			namespace OpenMD {
49			class RNEMDParameters : public DataHolder {
50			DeclareParameter(UseRNEMD, bool);
51	gezelter	1773	DeclareParameter(ObjectSelection, std::string);
52			DeclareParameter(Method, std::string);
53			DeclareParameter(FluxType, std::string);
54	gezelter	1731	DeclareParameter(ExchangeTime, RealType);
55	gezelter	1773	DeclareParameter(KineticFlux, RealType);
56			DeclareParameter(MomentumFlux, RealType);
57			DeclareParameter(MomentumFluxVector, Vector3d);
58			DeclareParameter(SlabWidth, RealType);
59			DeclareParameter(SlabACenter, RealType);
60			DeclareParameter(SlabBCenter, RealType);
61			DeclareParameter(OutputFileName, std::string);
62			DeclareParameter(OutputBins, int);
63			DeclareParameter(OutputFields, std::string);
64	gezelter	1731	public:
65			RNEMDParameters();
66			virtual ~RNEMDParameters();
67			virtual void validate();
68
69			};
70			}
71			#endif