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:	1747
Committed:	Wed Jun 6 15:52:25 2012 UTC (12 years, 10 months ago) by gezelter
File size:	3544 byte(s)
Log Message:	fixes to minimizer parameters, start of intermediate status output for minimizer.
#	Content
1	/*
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	}