src/integrators/VelocityVerletIntegrator.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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @file VelocityVerletIntegrator.cpp
 * @author tlin
 * @date 11/09/2004
 * @time 16:16am
 * @version 1.0
 */

#include "integrators/VelocityVerletIntegrator.hpp"
#include "integrators/DLM.hpp"
#include "utils/StringUtils.hpp"

namespace OpenMD {
  VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info), rotAlgo(NULL) { 
    dt2 = 0.5 * dt;
    rotAlgo = new DLM();
    rattle = new Rattle(info);
  }
  
  VelocityVerletIntegrator::~VelocityVerletIntegrator() { 
    delete rotAlgo;
    delete rattle;
  }
  
  void VelocityVerletIntegrator::initialize(){
    
    forceMan_->init();
    
    // remove center of mass drift velocity (in case we passed in a
    // configuration that was drifting)
    velocitizer_->removeComDrift();
    
    // initialize the forces before the first step
    calcForce(true, true);
    
    // execute the constraint algorithm to make sure that the system is
    // constrained at the very beginning  
    if (info_->getNGlobalConstraints() > 0) {
      rattle->constraintA();
      calcForce(true, true);
      rattle->constraintB();      
      //copy the current snapshot to previous snapshot
      info_->getSnapshotManager()->advance();
    }
    
    if (needVelocityScaling) {
      velocitizer_->velocitize(targetScalingTemp);
    }
    
    dumpWriter = createDumpWriter();
    
    statWriter = createStatWriter();
 
    dumpWriter->writeDumpAndEor();

    //save statistics, before writeStat,  we must save statistics
    thermo.saveStat();
    saveConservedQuantity();
    if (simParams->getUseRNEMD())
      rnemd_->getStarted();

    statWriter->writeStat(currentSnapshot_->statData);
    
    currSample = sampleTime + currentSnapshot_->getTime();
    currStatus =  statusTime + currentSnapshot_->getTime();
    currThermal = thermalTime + currentSnapshot_->getTime();
    if (needReset) {
      currReset = resetTime + currentSnapshot_->getTime();
    }
    if (simParams->getUseRNEMD()){
      currRNEMD = RNEMD_exchangeTime + currentSnapshot_->getTime();
    }
    needPotential = false;
    needStress = false;       
    
  }

  void VelocityVerletIntegrator::doIntegrate() {
  
  
    initialize();
  
    while (currentSnapshot_->getTime() < runTime) {
    
      preStep();
    
      integrateStep();
    
      postStep();
    
    }
  
    finalize();
  
  }


  void VelocityVerletIntegrator::preStep() {
    RealType difference = currentSnapshot_->getTime() + dt - currStatus;
  
    if (difference > 0 || fabs(difference) < OpenMD::epsilon) {
      needPotential = true;
      needStress = true;   
    }
  }

  void VelocityVerletIntegrator::postStep() {

    //save snapshot
    info_->getSnapshotManager()->advance();
  
    //increase time
    currentSnapshot_->increaseTime(dt);        
   
    if (needVelocityScaling) {
      if (currentSnapshot_->getTime() >= currThermal) {
        velocitizer_->velocitize(targetScalingTemp);
        currThermal += thermalTime;
      }
    }
    if (useRNEMD) {
      rnemd_->collectData();
      if (currentSnapshot_->getTime() >= currRNEMD) {
        rnemd_->doRNEMD();
        currRNEMD += RNEMD_exchangeTime;
      }
    }
    
    if (currentSnapshot_->getTime() >= currSample) {
      dumpWriter->writeDumpAndEor();
      
      currSample += sampleTime;
    }
    
    if (currentSnapshot_->getTime() >= currStatus) {
      //save statistics, before writeStat,  we must save statistics
      thermo.saveStat();
      saveConservedQuantity();

      if (simParams->getUseRNEMD()) {
        rnemd_->getStatus();
      }

      statWriter->writeStat(currentSnapshot_->statData);
      
      needPotential = false;
      needStress = false;
      currStatus += statusTime;
    }
    
    if (needReset && currentSnapshot_->getTime() >= currReset) {    
      resetIntegrator();
      currReset += resetTime;
    }        
  }


  void VelocityVerletIntegrator::finalize() {
    dumpWriter->writeEor();
  
    delete dumpWriter;
    delete statWriter;
  
    dumpWriter = NULL;
    statWriter = NULL;
  
  }

  void VelocityVerletIntegrator::integrateStep() { 
  
    moveA();
    calcForce(needPotential, needStress);
    moveB();
  }


  void VelocityVerletIntegrator::calcForce(bool needPotential,
                                           bool needStress) { 
    forceMan_->calcForces(needPotential, needStress);
  }

  DumpWriter* VelocityVerletIntegrator::createDumpWriter() {
    return new DumpWriter(info_);
  }

  StatWriter* VelocityVerletIntegrator::createStatWriter() {

    std::string statFileFormatString = simParams->getStatFileFormat();
    StatsBitSet mask = parseStatFileFormat(statFileFormatString);
   
    // if we're doing a thermodynamic integration, we'll want the raw
    // potential as well as the full potential:

 
    if (simParams->getUseThermodynamicIntegration()) 
      mask.set(Stats::VRAW);

    // if we've got restraints turned on, we'll also want a report of the
    // total harmonic restraints
    if (simParams->getUseRestraints()){
      mask.set(Stats::VHARM);
    }

    if (simParams->havePrintPressureTensor() && 
        simParams->getPrintPressureTensor()){
      mask.set(Stats::PRESSURE_TENSOR_XX);
      mask.set(Stats::PRESSURE_TENSOR_XY);
      mask.set(Stats::PRESSURE_TENSOR_XZ);
      mask.set(Stats::PRESSURE_TENSOR_YX);
      mask.set(Stats::PRESSURE_TENSOR_YY);
      mask.set(Stats::PRESSURE_TENSOR_YZ);
      mask.set(Stats::PRESSURE_TENSOR_ZX);
      mask.set(Stats::PRESSURE_TENSOR_ZY);
      mask.set(Stats::PRESSURE_TENSOR_ZZ);
    }
    
    if (simParams->getAccumulateBoxDipole()) {
      mask.set(Stats::BOX_DIPOLE_X);
      mask.set(Stats::BOX_DIPOLE_Y);
      mask.set(Stats::BOX_DIPOLE_Z);
    }
   
    if (simParams->haveTaggedAtomPair() && simParams->havePrintTaggedPairDistance()) {
      if (simParams->getPrintTaggedPairDistance()) {
        mask.set(Stats::TAGGED_PAIR_DISTANCE);
      }
    }

    if (simParams->getUseRNEMD()) {
      mask.set(Stats::RNEMD_EXCHANGE_TOTAL);
    }
    

    return new StatWriter(info_->getStatFileName(), mask);
  }


} //end namespace OpenMD
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/integrators/VelocityVerletIntegrator.cpp*
File size:	8147 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	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			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	246	*/
41
42			/**
43			* @file VelocityVerletIntegrator.cpp
44			* @author tlin
45			* @date 11/09/2004
46			* @time 16:16am
47			* @version 1.0
48			*/
49
50			#include "integrators/VelocityVerletIntegrator.hpp"
51			#include "integrators/DLM.hpp"
52	tim	276	#include "utils/StringUtils.hpp"
53	gezelter	246
54	gezelter	1390	namespace OpenMD {
55	chrisfen	417	VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info), rotAlgo(NULL) {
56	gezelter	246	dt2 = 0.5 * dt;
57			rotAlgo = new DLM();
58			rattle = new Rattle(info);
59	chrisfen	417	}
60
61			VelocityVerletIntegrator::~VelocityVerletIntegrator() {
62	gezelter	246	delete rotAlgo;
63			delete rattle;
64	chrisfen	417	}
65
66			void VelocityVerletIntegrator::initialize(){
67
68	gezelter	246	forceMan_->init();
69	chrisfen	417
70	chrisfen	993	// remove center of mass drift velocity (in case we passed in a
71			// configuration that was drifting)
72	gezelter	246	velocitizer_->removeComDrift();
73	chrisfen	417
74	gezelter	246	// initialize the forces before the first step
75			calcForce(true, true);
76	chrisfen	417
77	chrisfen	993	// execute the constraint algorithm to make sure that the system is
78			// constrained at the very beginning
79	gezelter	246	if (info_->getNGlobalConstraints() > 0) {
80	chrisfen	417	rattle->constraintA();
81			calcForce(true, true);
82	chrisfen	993	rattle->constraintB();
83			//copy the current snapshot to previous snapshot
84			info_->getSnapshotManager()->advance();
85	gezelter	246	}
86	chrisfen	417
87	gezelter	246	if (needVelocityScaling) {
88	chrisfen	417	velocitizer_->velocitize(targetScalingTemp);
89	gezelter	246	}
90
91			dumpWriter = createDumpWriter();
92	chrisfen	417
93	gezelter	246	statWriter = createStatWriter();
94	chrisfen	993
95			dumpWriter->writeDumpAndEor();
96
97	gezelter	246	//save statistics, before writeStat, we must save statistics
98			thermo.saveStat();
99			saveConservedQuantity();
100	skuang	1341	if (simParams->getUseRNEMD())
101	skuang	1368	rnemd_->getStarted();
102	skuang	1341
103	gezelter	246	statWriter->writeStat(currentSnapshot_->statData);
104	chrisfen	417
105	gezelter	246	currSample = sampleTime + currentSnapshot_->getTime();
106	gezelter	1329	currStatus = statusTime + currentSnapshot_->getTime();
107	tim	546	currThermal = thermalTime + currentSnapshot_->getTime();
108			if (needReset) {
109			currReset = resetTime + currentSnapshot_->getTime();
110			}
111	gezelter	1329	if (simParams->getUseRNEMD()){
112	skuang	1368	currRNEMD = RNEMD_exchangeTime + currentSnapshot_->getTime();
113	gezelter	1329	}
114	gezelter	246	needPotential = false;
115			needStress = false;
116	chrisfen	417
117	gezelter	507	}
118	chrisfen	417
119	gezelter	507	void VelocityVerletIntegrator::doIntegrate() {
120	chrisfen	417
121
122	gezelter	507	initialize();
123	chrisfen	417
124	gezelter	507	while (currentSnapshot_->getTime() < runTime) {
125	gezelter	246
126	gezelter	507	preStep();
127	chrisfen	417
128	gezelter	507	integrateStep();
129	chrisfen	417
130	gezelter	507	postStep();
131	chrisfen	417
132	gezelter	507	}
133	chrisfen	417
134	gezelter	507	finalize();
135	chrisfen	417
136	gezelter	507	}
137	gezelter	246
138
139	gezelter	507	void VelocityVerletIntegrator::preStep() {
140	tim	963	RealType difference = currentSnapshot_->getTime() + dt - currStatus;
141	chrisfen	417
142	gezelter	1390	if (difference > 0 \|\| fabs(difference) < OpenMD::epsilon) {
143	gezelter	507	needPotential = true;
144			needStress = true;
145			}
146	chrisfen	417	}
147	gezelter	246
148	gezelter	507	void VelocityVerletIntegrator::postStep() {
149	tim	749
150	gezelter	507	//save snapshot
151			info_->getSnapshotManager()->advance();
152	chrisfen	417
153	gezelter	507	//increase time
154			currentSnapshot_->increaseTime(dt);
155	chrisfen	993
156	gezelter	507	if (needVelocityScaling) {
157			if (currentSnapshot_->getTime() >= currThermal) {
158			velocitizer_->velocitize(targetScalingTemp);
159			currThermal += thermalTime;
160			}
161	chrisfen	417	}
162	gezelter	1329	if (useRNEMD) {
163	skuang	1368	rnemd_->collectData();
164	gezelter	1329	if (currentSnapshot_->getTime() >= currRNEMD) {
165	skuang	1368	rnemd_->doRNEMD();
166			currRNEMD += RNEMD_exchangeTime;
167	gezelter	1329	}
168			}
169
170	gezelter	507	if (currentSnapshot_->getTime() >= currSample) {
171			dumpWriter->writeDumpAndEor();
172	gezelter	1329
173	gezelter	507	currSample += sampleTime;
174			}
175	gezelter	1329
176	gezelter	507	if (currentSnapshot_->getTime() >= currStatus) {
177			//save statistics, before writeStat, we must save statistics
178			thermo.saveStat();
179			saveConservedQuantity();
180	skuang	1341
181	skuang	1368	if (simParams->getUseRNEMD()) {
182	skuang	1338	rnemd_->getStatus();
183	skuang	1368	}
184	skuang	1341
185			statWriter->writeStat(currentSnapshot_->statData);
186	gezelter	1329
187	gezelter	507	needPotential = false;
188			needStress = false;
189			currStatus += statusTime;
190			}
191	gezelter	1329
192			if (needReset && currentSnapshot_->getTime() >= currReset) {
193			resetIntegrator();
194			currReset += resetTime;
195			}
196	gezelter	507	}
197	gezelter	246
198
199	gezelter	507	void VelocityVerletIntegrator::finalize() {
200			dumpWriter->writeEor();
201	chrisfen	417
202	gezelter	507	delete dumpWriter;
203			delete statWriter;
204	chrisfen	417
205	gezelter	507	dumpWriter = NULL;
206			statWriter = NULL;
207	chrisfen	417
208	gezelter	507	}
209	gezelter	246
210	gezelter	507	void VelocityVerletIntegrator::integrateStep() {
211	chrisfen	417
212	gezelter	507	moveA();
213			calcForce(needPotential, needStress);
214			moveB();
215			}
216	gezelter	246
217
218	gezelter	507	void VelocityVerletIntegrator::calcForce(bool needPotential,
219			bool needStress) {
220			forceMan_->calcForces(needPotential, needStress);
221			}
222	gezelter	246
223	gezelter	507	DumpWriter* VelocityVerletIntegrator::createDumpWriter() {
224			return new DumpWriter(info_);
225			}
226	gezelter	246
227	gezelter	507	StatWriter* VelocityVerletIntegrator::createStatWriter() {
228	tim	681
229			std::string statFileFormatString = simParams->getStatFileFormat();
230			StatsBitSet mask = parseStatFileFormat(statFileFormatString);
231	cli2	1360
232			// if we're doing a thermodynamic integration, we'll want the raw
233			// potential as well as the full potential:
234
235
236			if (simParams->getUseThermodynamicIntegration())
237	gezelter	507	mask.set(Stats::VRAW);
238	cli2	1360
239			// if we've got restraints turned on, we'll also want a report of the
240			// total harmonic restraints
241			if (simParams->getUseRestraints()){
242	gezelter	507	mask.set(Stats::VHARM);
243			}
244	tim	541
245	chrisfen	993	if (simParams->havePrintPressureTensor() &&
246			simParams->getPrintPressureTensor()){
247	gezelter	1291	mask.set(Stats::PRESSURE_TENSOR_XX);
248			mask.set(Stats::PRESSURE_TENSOR_XY);
249			mask.set(Stats::PRESSURE_TENSOR_XZ);
250			mask.set(Stats::PRESSURE_TENSOR_YX);
251			mask.set(Stats::PRESSURE_TENSOR_YY);
252			mask.set(Stats::PRESSURE_TENSOR_YZ);
253			mask.set(Stats::PRESSURE_TENSOR_ZX);
254			mask.set(Stats::PRESSURE_TENSOR_ZY);
255			mask.set(Stats::PRESSURE_TENSOR_ZZ);
256	tim	541	}
257
258	chrisfen	998	if (simParams->getAccumulateBoxDipole()) {
259			mask.set(Stats::BOX_DIPOLE_X);
260			mask.set(Stats::BOX_DIPOLE_Y);
261			mask.set(Stats::BOX_DIPOLE_Z);
262			}
263	gezelter	1329
264	gezelter	1291	if (simParams->haveTaggedAtomPair() && simParams->havePrintTaggedPairDistance()) {
265			if (simParams->getPrintTaggedPairDistance()) {
266			mask.set(Stats::TAGGED_PAIR_DISTANCE);
267			}
268			}
269	gezelter	1329
270			if (simParams->getUseRNEMD()) {
271	skuang	1368	mask.set(Stats::RNEMD_EXCHANGE_TOTAL);
272	gezelter	1329	}
273	skuang	1368
274	chrisfen	998
275	skuang	1368	return new StatWriter(info_->getStatFileName(), mask);
276	chrisfen	417	}
277	gezelter	246
278
279	gezelter	1390	} //end namespace OpenMD