src/integrators/Integrator.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 "brains/Snapshot.hpp"
#include "integrators/Integrator.hpp"
#include "utils/simError.h"
namespace oopse {
Integrator::Integrator(SimInfo* info) 
    : info_(info), forceMan_(NULL) , needPotential(false), needStress(false), velocitizer_(NULL),
      needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info), 
      currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {

    Globals* simParams = info->getSimParams();

    if (simParams->haveDt()) {
        dt = simParams->getDt();
    } else {
            sprintf(painCave.errMsg,
                    "Integrator Error: dt is not set\n");
            painCave.isFatal = 1;
            simError();
    }
    
    if (simParams->haveRunTime()) {
        runTime = simParams->getRunTime();
    } else {
            sprintf(painCave.errMsg,
                    "Integrator Error: runTime is not set\n");
            painCave.isFatal = 1;
            simError();
    }
    // set the status, sample, and thermal kick times
    if (simParams->haveSampleTime()){
        sampleTime = simParams->getSampleTime();
        statusTime = sampleTime;
    } else{
        sampleTime = simParams->getRunTime();
        statusTime = sampleTime;
    }

    if (simParams->haveStatusTime()){
        statusTime = simParams->getStatusTime();
    }

    if (simParams->haveThermalTime()){
        thermalTime = simParams->getThermalTime();
    } else {
        thermalTime = simParams->getRunTime();
    }

    if (!simParams->getUseInitTime()) {
        currentSnapshot_->setTime(0.0);
    }
    
    //create a default a ForceManager
    //if the subclass want to using different ForceManager, use setForceManager
    forceMan_ = new ForceManager(info);
    
    // check for the temperature set flag (velocity scaling)      
    if (simParams->haveTempSet()) {
        needVelocityScaling = simParams->getTempSet();

        if (simParams->haveTargetTemp()) {
            targetScalingTemp = simParams->getTargetTemp();
        }
        else {
            sprintf(painCave.errMsg,
                    "Integrator Error: Target Temperature is not set\n");
            painCave.isFatal = 1;
            simError();

        }
    }
    
    //create a default a velocitizer
    //if the subclass want to using different velocitizer, use setVelocitizer
    velocitizer_ = new Velocitizer(info);
    
}

Integrator::~Integrator(){
    delete forceMan_;
    delete velocitizer_;
    
    delete dumpWriter;
    delete statWriter;
}


}

Revision:	326
Committed:	Sun Feb 13 20:05:42 2005 UTC (20 years, 8 months ago) by tim
File size:	4587 byte(s)
Log Message:	maximum length defaults to the cutoff radius
#	User	Rev	Content
1	gezelter	246	/*
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	3	#include "integrators/Integrator.hpp"
44			#include "utils/simError.h"
45	gezelter	246	namespace oopse {
46			Integrator::Integrator(SimInfo* info)
47			: info_(info), forceMan_(NULL) , needPotential(false), needStress(false), velocitizer_(NULL),
48	tim	324	needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info),
49	gezelter	246	currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {
50	gezelter	2
51	gezelter	246	Globals* simParams = info->getSimParams();
52	gezelter	2
53	gezelter	246	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	2	}
61	gezelter	246
62			if (simParams->haveRunTime()) {
63			runTime = simParams->getRunTime();
64			} else {
65	tim	326	sprintf(painCave.errMsg,
66			"Integrator Error: runTime is not set\n");
67			painCave.isFatal = 1;
68			simError();
69	gezelter	2	}
70	gezelter	246	// set the status, sample, and thermal kick times
71			if (simParams->haveSampleTime()){
72			sampleTime = simParams->getSampleTime();
73			statusTime = sampleTime;
74			} else{
75			sampleTime = simParams->getRunTime();
76			statusTime = sampleTime;
77	gezelter	2	}
78
79	gezelter	246	if (simParams->haveStatusTime()){
80			statusTime = simParams->getStatusTime();
81	gezelter	2	}
82
83	gezelter	246	if (simParams->haveThermalTime()){
84			thermalTime = simParams->getThermalTime();
85			} else {
86			thermalTime = simParams->getRunTime();
87	gezelter	2	}
88
89	gezelter	246	if (!simParams->getUseInitTime()) {
90			currentSnapshot_->setTime(0.0);
91	gezelter	2	}
92
93	gezelter	246	//create a default a ForceManager
94			//if the subclass want to using different ForceManager, use setForceManager
95			forceMan_ = new ForceManager(info);
96	gezelter	2
97	gezelter	246	// check for the temperature set flag (velocity scaling)
98			if (simParams->haveTempSet()) {
99			needVelocityScaling = simParams->getTempSet();
100	gezelter	2
101	gezelter	246	if (simParams->haveTargetTemp()) {
102			targetScalingTemp = simParams->getTargetTemp();
103			}
104			else {
105	gezelter	2	sprintf(painCave.errMsg,
106	gezelter	246	"Integrator Error: Target Temperature is not set\n");
107	gezelter	2	painCave.isFatal = 1;
108			simError();
109
110			}
111			}
112
113	gezelter	246	//create a default a velocitizer
114			//if the subclass want to using different velocitizer, use setVelocitizer
115			velocitizer_ = new Velocitizer(info);
116	gezelter	2
117			}
118
119	gezelter	246	Integrator::~Integrator(){
120			delete forceMan_;
121			delete velocitizer_;
122
123			delete dumpWriter;
124			delete statWriter;
125	gezelter	2	}
126
127
128			}
129