src/optimization/MinimizerParameters.cpp

/*
 * 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).
 */
 
#include <iostream>
#include <stdlib.h>
#include <string.h>

#include "optimization/MinimizerParameters.hpp"

namespace OpenMD {
  MinimizerParameters::MinimizerParameters() { 
    DefineOptionalParameterWithDefaultValue(UseMinimizer, "useMinimizer", "false");
    DefineOptionalParameterWithDefaultValue(Method, "method", "SD");
    DefineOptionalParameterWithDefaultValue(MaxIterations, "maxIterations", 1000);
    DefineOptionalParameterWithDefaultValue(MaxStationaryStateIterations, "maxStationaryStateIterations", 100);
    DefineOptionalParameterWithDefaultValue(RootEpsilon, "rootEpsilon", 1e-5);
    DefineOptionalParameterWithDefaultValue(FunctionEpsilon, "functionEpsilon", 1e-5);
    DefineOptionalParameterWithDefaultValue(GradientNormEpsilon, "gradientNormEpsilon", 1e-5);
  }
  
  MinimizerParameters::~MinimizerParameters() {    
  }
  
  void MinimizerParameters::validate() {
    CheckParameter(Method, isEqualIgnoreCase("SD") || 
                   isEqualIgnoreCase("CG") || isEqualIgnoreCase("BFGS"));
    CheckParameter(MaxIterations, isPositive());
    int one = 1;
    int mi = this->getMaxIterations();
    CheckParameter(MaxStationaryStateIterations, 
                   isGreaterThanOrEqualTo(one) && isLessThanOrEqualTo(mi));
    CheckParameter(RootEpsilon, isPositive());
    CheckParameter(GradientNormEpsilon, isPositive());
  }  
}
Revision:	1746
Committed:	Wed Jun 6 02:18:54 2012 UTC (12 years, 10 months ago) by gezelter
File size:	3546 byte(s)
Log Message:	added a minimizer parsing block
#	User	Rev	Content
1	gezelter	1746	/*
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			#include <iostream>
44			#include <stdlib.h>
45			#include <string.h>
46
47			#include "optimization/MinimizerParameters.hpp"
48
49			namespace OpenMD {
50			MinimizerParameters::MinimizerParameters() {
51			DefineOptionalParameterWithDefaultValue(UseMinimizer, "useMinimizer", "false");
52			DefineOptionalParameterWithDefaultValue(Method, "method", "SD");
53			DefineOptionalParameterWithDefaultValue(MaxIterations, "maxIterations", 1000);
54			DefineOptionalParameterWithDefaultValue(MaxStationaryStateIterations, "maxStationaryStateIterations", 100);
55			DefineOptionalParameterWithDefaultValue(RootEpsilon, "rootEpsilon", 1e-5);
56			DefineOptionalParameterWithDefaultValue(FunctionEpsilon, "functionEpsilon", 1e-5);
57			DefineOptionalParameterWithDefaultValue(GradientNormEpsilon, "gradientNormEpsilon", 1e-5);
58			}
59
60			MinimizerParameters::~MinimizerParameters() {
61			}
62
63			void MinimizerParameters::validate() {
64			CheckParameter(Method, isEqualIgnoreCase("SD") \|\|
65			isEqualIgnoreCase("CG") \|\| isEqualIgnoreCase("BFGS"));
66			CheckParameter(MaxIterations, isPositive());
67			int one = 1;
68			int mi = this->getMaxIterations();
69			CheckParameter(MaxStationaryStateIterations,
70			isGreaterThanOrEqualTo(one) && isLessThanOrEqualTo(mi));
71			CheckParameter(RootEpsilon, isPositive());
72			CheckParameter(GradientNormEpsilon, isPositive());
73			}
74			}