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root/group/trunk/OOPSE-2.0/src/integrators/Integrator.cpp
Revision: 1960
Committed: Wed Jan 26 15:26:47 2005 UTC (19 years, 5 months ago) by tim
File size: 4469 byte(s)
Log Message:
forget to add eorWriter

File Contents

# User Rev Content
1 gezelter 1930 /*
2     * 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 "brains/Snapshot.hpp"
43 tim 1492 #include "integrators/Integrator.hpp"
44     #include "utils/simError.h"
45 gezelter 1930 namespace oopse {
46     Integrator::Integrator(SimInfo* info)
47     : info_(info), forceMan_(NULL) , needPotential(false), needStress(false), velocitizer_(NULL),
48 tim 1960 needVelocityScaling(false), dumpWriter(NULL), eorWriter(NULL), statWriter(NULL), thermo(info),
49 gezelter 1930 currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {
50 gezelter 1490
51 gezelter 1930 Globals* simParams = info->getSimParams();
52 gezelter 1490
53 gezelter 1930 if (simParams->haveDt()) {
54     dt = simParams->getDt();
55     } else {
56     sprintf(painCave.errMsg,
57     "Integrator Error: dt is not set\n");
58     painCave.isFatal = 1;
59     simError();
60 gezelter 1490 }
61 gezelter 1930
62     if (simParams->haveRunTime()) {
63     runTime = simParams->getRunTime();
64     } else {
65 gezelter 1490
66     }
67 gezelter 1930 // set the status, sample, and thermal kick times
68     if (simParams->haveSampleTime()){
69     sampleTime = simParams->getSampleTime();
70     statusTime = sampleTime;
71     } else{
72     sampleTime = simParams->getRunTime();
73     statusTime = sampleTime;
74 gezelter 1490 }
75    
76 gezelter 1930 if (simParams->haveStatusTime()){
77     statusTime = simParams->getStatusTime();
78 gezelter 1490 }
79    
80 gezelter 1930 if (simParams->haveThermalTime()){
81     thermalTime = simParams->getThermalTime();
82     } else {
83     thermalTime = simParams->getRunTime();
84 gezelter 1490 }
85    
86 gezelter 1930 if (!simParams->getUseInitTime()) {
87     currentSnapshot_->setTime(0.0);
88 gezelter 1490 }
89    
90 gezelter 1930 //create a default a ForceManager
91     //if the subclass want to using different ForceManager, use setForceManager
92     forceMan_ = new ForceManager(info);
93 gezelter 1490
94 gezelter 1930 // check for the temperature set flag (velocity scaling)
95     if (simParams->haveTempSet()) {
96     needVelocityScaling = simParams->getTempSet();
97 gezelter 1490
98 gezelter 1930 if (simParams->haveTargetTemp()) {
99     targetScalingTemp = simParams->getTargetTemp();
100     }
101     else {
102 gezelter 1490 sprintf(painCave.errMsg,
103 gezelter 1930 "Integrator Error: Target Temperature is not set\n");
104 gezelter 1490 painCave.isFatal = 1;
105     simError();
106    
107     }
108     }
109    
110 gezelter 1930 //create a default a velocitizer
111     //if the subclass want to using different velocitizer, use setVelocitizer
112     velocitizer_ = new Velocitizer(info);
113 gezelter 1490
114     }
115    
116 gezelter 1930 Integrator::~Integrator(){
117     delete forceMan_;
118     delete velocitizer_;
119    
120     delete dumpWriter;
121 tim 1960 delete eorWriter;
122 gezelter 1930 delete statWriter;
123 gezelter 1490 }
124    
125    
126     }
127