src/minimizers/MinimizerParameterSet.cpp

/*
 * 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, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "minimizers/MinimizerParameterSet.hpp"

namespace OpenMD {

  MinimizerParameterSet::MinimizerParameterSet(SimInfo* info) : defaultTolerance(1.0e-8) {
    setDefaultParameter();

    Globals* globals = info->getSimParams();

    if (globals->haveMinimizer()){
      setFTol(globals->getMinimizerFTol());
    }

    if (globals->haveMinimizerGTol()){
      setGTol(globals->getMinimizerGTol());
    }

    if (globals->haveMinimizerMaxIter()){
      setMaxIteration(globals->getMinimizerMaxIter());
    }

    if (globals->haveMinimizerWriteFreq()){
      setMaxIteration(globals->getMinimizerMaxIter());
    }

    if (globals->haveMinimizerWriteFreq()){
      setWriteFreq(globals->getMinimizerWriteFreq());
    }
    
    if (globals->haveMinimizerStepSize()){
      setStepSize(globals->getMinimizerStepSize());
    }

    if (globals->haveMinimizerLSMaxIter()){
      setLineSearchMaxIteration(globals->getMinimizerLSMaxIter());
    }    

    if (globals->haveMinimizerLSTol()){
      setLineSearchTol(globals->getMinimizerLSTol());
    }

  }

  void MinimizerParameterSet::setDefaultParameter() {
    maxIteration = 200;
    stepSize = 0.01;
    stepTol = defaultTolerance;
    fTol = defaultTolerance;
    gTol = defaultTolerance;
    writeFreq = maxIteration;
    lsMaxIteration = 50;
    lsTol = defaultTolerance;
  }


}
Revision:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 6 months ago) by gezelter
File size:	3525 byte(s)
Log Message:	updated copyright notices
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	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	246	*/
42
43			#include "minimizers/MinimizerParameterSet.hpp"
44
45	gezelter	1390	namespace OpenMD {
46	gezelter	246
47	gezelter	507	MinimizerParameterSet::MinimizerParameterSet(SimInfo* info) : defaultTolerance(1.0e-8) {
48	gezelter	246	setDefaultParameter();
49
50			Globals* globals = info->getSimParams();
51
52			if (globals->haveMinimizer()){
53	tim	665	setFTol(globals->getMinimizerFTol());
54	gezelter	246	}
55
56	tim	665	if (globals->haveMinimizerGTol()){
57			setGTol(globals->getMinimizerGTol());
58	gezelter	246	}
59
60	tim	665	if (globals->haveMinimizerMaxIter()){
61			setMaxIteration(globals->getMinimizerMaxIter());
62	gezelter	246	}
63
64	gezelter	1422	if (globals->haveMinimizerWriteFreq()){
65	tim	665	setMaxIteration(globals->getMinimizerMaxIter());
66	gezelter	246	}
67
68	gezelter	1422	if (globals->haveMinimizerWriteFreq()){
69			setWriteFreq(globals->getMinimizerWriteFreq());
70	gezelter	246	}
71
72	tim	665	if (globals->haveMinimizerStepSize()){
73			setStepSize(globals->getMinimizerStepSize());
74	gezelter	246	}
75
76	tim	665	if (globals->haveMinimizerLSMaxIter()){
77			setLineSearchMaxIteration(globals->getMinimizerLSMaxIter());
78	gezelter	246	}
79
80	tim	665	if (globals->haveMinimizerLSTol()){
81			setLineSearchTol(globals->getMinimizerLSTol());
82	gezelter	246	}
83
84	gezelter	507	}
85	gezelter	246
86	gezelter	507	void MinimizerParameterSet::setDefaultParameter() {
87	gezelter	246	maxIteration = 200;
88			stepSize = 0.01;
89			stepTol = defaultTolerance;
90			fTol = defaultTolerance;
91			gTol = defaultTolerance;
92	gezelter	1422	writeFreq = maxIteration;
93	gezelter	246	lsMaxIteration = 50;
94			lsTol = defaultTolerance;
95	gezelter	507	}
96	gezelter	246
97
98
99			}