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), needReset(false), velocitizer_(NULL),
      needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info),
      currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {

      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);
      }

      if (simParams->haveResetTime()) {
        needReset = true;
        resetTime = simParams->getResetTime();
      }
      
      //create a default ForceManager
      //if the subclass wants to use a different ForceManager, use setForceManager
      forceMan_ = new ForceManager(info);
    
      //set the force manager for thermodynamic integration if specified
      if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){
        ThermoIntegrationForceManager* thermoForce_ 
          = new ThermoIntegrationForceManager(info);
        setForceManager(thermoForce_);
      }
    
      // 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:	547
Committed:	Sun May 29 00:09:13 2005 UTC (19 years, 11 months ago) by tim
Original Path:	*trunk/src/integrators/Integrator.cpp*
File size:	4919 byte(s)
Log Message:	dding resetIntegrator
#	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			* 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	gezelter	507	Integrator::Integrator(SimInfo* info)
47	tim	546	: info_(info), forceMan_(NULL) , needPotential(false), needStress(false), needReset(false), velocitizer_(NULL),
48	tim	547	needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info),
49	gezelter	246	currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) {
50	gezelter	2
51	gezelter	507	simParams = info->getSimParams();
52	gezelter	2
53	gezelter	507	if (simParams->haveDt()) {
54	gezelter	246	dt = simParams->getDt();
55	gezelter	507	} else {
56			sprintf(painCave.errMsg,
57			"Integrator Error: dt is not set\n");
58			painCave.isFatal = 1;
59			simError();
60			}
61	gezelter	246
62	gezelter	507	if (simParams->haveRunTime()) {
63	gezelter	246	runTime = simParams->getRunTime();
64	gezelter	507	} else {
65			sprintf(painCave.errMsg,
66			"Integrator Error: runTime is not set\n");
67			painCave.isFatal = 1;
68			simError();
69			}
70			// set the status, sample, and thermal kick times
71			if (simParams->haveSampleTime()){
72	gezelter	246	sampleTime = simParams->getSampleTime();
73			statusTime = sampleTime;
74	gezelter	507	} else{
75	gezelter	246	sampleTime = simParams->getRunTime();
76			statusTime = sampleTime;
77	gezelter	507	}
78	gezelter	2
79	gezelter	507	if (simParams->haveStatusTime()){
80	gezelter	246	statusTime = simParams->getStatusTime();
81	gezelter	507	}
82	gezelter	2
83	gezelter	507	if (simParams->haveThermalTime()){
84	gezelter	246	thermalTime = simParams->getThermalTime();
85	gezelter	507	} else {
86	gezelter	246	thermalTime = simParams->getRunTime();
87	gezelter	507	}
88	gezelter	2
89	gezelter	507	if (!simParams->getUseInitTime()) {
90	gezelter	246	currentSnapshot_->setTime(0.0);
91	gezelter	507	}
92	tim	546
93			if (simParams->haveResetTime()) {
94			needReset = true;
95			resetTime = simParams->getResetTime();
96			}
97
98	gezelter	507	//create a default ForceManager
99			//if the subclass wants to use a different ForceManager, use setForceManager
100			forceMan_ = new ForceManager(info);
101	gezelter	2
102	gezelter	507	//set the force manager for thermodynamic integration if specified
103			if (simParams->getUseSolidThermInt() \|\| simParams->getUseLiquidThermInt()){
104			ThermoIntegrationForceManager* thermoForce_
105			= new ThermoIntegrationForceManager(info);
106			setForceManager(thermoForce_);
107			}
108	chrisfen	417
109	gezelter	507	// check for the temperature set flag (velocity scaling)
110			if (simParams->haveTempSet()) {
111	gezelter	246	needVelocityScaling = simParams->getTempSet();
112	gezelter	2
113	gezelter	246	if (simParams->haveTargetTemp()) {
114	gezelter	507	targetScalingTemp = simParams->getTargetTemp();
115	gezelter	246	}
116			else {
117	gezelter	507	sprintf(painCave.errMsg,
118			"Integrator Error: Target Temperature is not set\n");
119			painCave.isFatal = 1;
120			simError();
121	gezelter	2
122			}
123	gezelter	507	}
124	gezelter	2
125	gezelter	507	//create a default a velocitizer
126			//if the subclass want to using different velocitizer, use setVelocitizer
127			velocitizer_ = new Velocitizer(info);
128	gezelter	2
129	gezelter	507	}
130	gezelter	2
131	gezelter	507	Integrator::~Integrator(){
132	gezelter	246	delete forceMan_;
133			delete velocitizer_;
134
135			delete dumpWriter;
136			delete statWriter;
137	gezelter	507	}
138	gezelter	2
139
140			}
141