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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#include "minimizers/MinimizerParameterSet.hpp"

namespace oopse {

  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->haveMinimizerWriteFrq()){
      setMaxIteration(globals->getMinimizerMaxIter());
    }

    if (globals->haveMinimizerWriteFrq()){
      setWriteFrq(globals->getMinimizerWriteFrq());
    }
    
    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;
    writeFrq = maxIteration;
    lsMaxIteration = 50;
    lsTol = defaultTolerance;
  }


}
Revision:	2364
Committed:	Thu Oct 13 22:26:47 2005 UTC (18 years, 8 months ago) by tim
File size:	3412 byte(s)
Log Message:	rewrite Globals
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			#include "minimizers/MinimizerParameterSet.hpp"
43
44			namespace oopse {
45
46	gezelter	2204	MinimizerParameterSet::MinimizerParameterSet(SimInfo* info) : defaultTolerance(1.0e-8) {
47	gezelter	1930	setDefaultParameter();
48
49			Globals* globals = info->getSimParams();
50
51			if (globals->haveMinimizer()){
52	tim	2364	setFTol(globals->getMinimizerFTol());
53	gezelter	1930	}
54
55	tim	2364	if (globals->haveMinimizerGTol()){
56			setGTol(globals->getMinimizerGTol());
57	gezelter	1930	}
58
59	tim	2364	if (globals->haveMinimizerMaxIter()){
60			setMaxIteration(globals->getMinimizerMaxIter());
61	gezelter	1930	}
62
63	tim	2364	if (globals->haveMinimizerWriteFrq()){
64			setMaxIteration(globals->getMinimizerMaxIter());
65	gezelter	1930	}
66
67	tim	2364	if (globals->haveMinimizerWriteFrq()){
68			setWriteFrq(globals->getMinimizerWriteFrq());
69	gezelter	1930	}
70
71	tim	2364	if (globals->haveMinimizerStepSize()){
72			setStepSize(globals->getMinimizerStepSize());
73	gezelter	1930	}
74
75	tim	2364	if (globals->haveMinimizerLSMaxIter()){
76			setLineSearchMaxIteration(globals->getMinimizerLSMaxIter());
77	gezelter	1930	}
78
79	tim	2364	if (globals->haveMinimizerLSTol()){
80			setLineSearchTol(globals->getMinimizerLSTol());
81	gezelter	1930	}
82
83	gezelter	2204	}
84	gezelter	1930
85	gezelter	2204	void MinimizerParameterSet::setDefaultParameter() {
86	gezelter	1930	maxIteration = 200;
87			stepSize = 0.01;
88			stepTol = defaultTolerance;
89			fTol = defaultTolerance;
90			gTol = defaultTolerance;
91			writeFrq = maxIteration;
92			lsMaxIteration = 50;
93			lsTol = defaultTolerance;
94	gezelter	2204	}
95	gezelter	1930
96
97
98			}