src/constraints/Rattle.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "constraints/Rattle.hpp"
#include "primitives/Molecule.hpp"
#include "utils/simError.h"
namespace OpenMD {

  Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), 
                                  consTolerance_(1.0e-6), doRattle_(false), 
                                  currConstraintTime_(0.0) {
    
    if (info_->getNGlobalConstraints() > 0)
      doRattle_ = true;
    
    if (!doRattle_) return;

    Globals* simParams = info_->getSimParams();

    if (simParams->haveDt()) {
      dt_ = simParams->getDt();
    } else {
      sprintf(painCave.errMsg,
              "Rattle Error: dt is not set\n");
      painCave.isFatal = 1;
      simError();
    }    

    currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
    if (simParams->haveConstraintTime()){
      constraintTime_ = simParams->getConstraintTime();
    } else {
      constraintTime_ = simParams->getStatusTime();
    }

    constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) + 
      ".constraintForces";


    // create ConstraintWriter  
    constraintWriter_ = new ConstraintWriter(info_, 
                                             constraintOutputFile_.c_str());

    if (!constraintWriter_){
      sprintf(painCave.errMsg, "Failed to create ConstraintWriter\n");
      painCave.isFatal = 1;
      simError();
    }
  }

  void Rattle::constraintA() {
    if (!doRattle_) return;
    doConstraint(&Rattle::constraintPairA);
  }
  void Rattle::constraintB() {
    if (!doRattle_) return;    
    doConstraint(&Rattle::constraintPairB);

    if (currentSnapshot_->getTime() >= currConstraintTime_){
      Molecule* mol;
      SimInfo::MoleculeIterator mi;
      ConstraintPair* consPair;
      Molecule::ConstraintPairIterator cpi;
      std::list<ConstraintPair*> constraints;
      for (mol = info_->beginMolecule(mi); mol != NULL; 
           mol = info_->nextMolecule(mi)) {
        for (consPair = mol->beginConstraintPair(cpi); consPair != NULL; 
             consPair = mol->nextConstraintPair(cpi)) {
          
          constraints.push_back(consPair);
        }
      }
      constraintWriter_->writeConstraintForces(constraints);
      currConstraintTime_ += constraintTime_;
    }
  }

  void Rattle::doConstraint(ConstraintPairFuncPtr func) {
    if (!doRattle_) return;

    Molecule* mol;
    SimInfo::MoleculeIterator mi;
    ConstraintElem* consElem;
    Molecule::ConstraintElemIterator cei;
    ConstraintPair* consPair;
    Molecule::ConstraintPairIterator cpi;
    
    for (mol = info_->beginMolecule(mi); mol != NULL; 
         mol = info_->nextMolecule(mi)) {
      for (consElem = mol->beginConstraintElem(cei); consElem != NULL; 
           consElem = mol->nextConstraintElem(cei)) {
        consElem->setMoved(true);
        consElem->setMoving(false);
      }
    }
    
    //main loop of constraint algorithm
    bool done = false;
    int iteration = 0;
    while(!done && iteration < maxConsIteration_){
      done = true;

      //loop over every constraint pair

      for (mol = info_->beginMolecule(mi); mol != NULL; 
           mol = info_->nextMolecule(mi)) {
        for (consPair = mol->beginConstraintPair(cpi); consPair != NULL; 
             consPair = mol->nextConstraintPair(cpi)) {


          //dispatch constraint algorithm
          if(consPair->isMoved()) {
            int exeStatus = (this->*func)(consPair);

            switch(exeStatus){
            case consFail:
              sprintf(painCave.errMsg,
                      "Constraint failure in Rattle::constrainA, " 
                      "Constraint Fail\n");
              painCave.isFatal = 1;
              simError();                             
                            
              break;
            case consSuccess:
              // constrain the pair by moving two elements
              done = false;
              consPair->getConsElem1()->setMoving(true);
              consPair->getConsElem2()->setMoving(true);
              break;
            case consAlready:
              // current pair is already constrained, do not need to
              // move the elements
              break;
            default:          
              sprintf(painCave.errMsg, "ConstraintAlgorithm::doConstraint() "
                      "Error: unrecognized status");
              painCave.isFatal = 1;
              simError();                           
              break;
            }      
          }
        }
      }//end for(iter->first())


      for (mol = info_->beginMolecule(mi); mol != NULL; 
           mol = info_->nextMolecule(mi)) {
        for (consElem = mol->beginConstraintElem(cei); consElem != NULL; 
             consElem = mol->nextConstraintElem(cei)) {
          consElem->setMoved(consElem->getMoving());
          consElem->setMoving(false);
        }
      }

      iteration++;
    }//end while

    if (!done){
      sprintf(painCave.errMsg,
              "Constraint failure in Rattle::constrainA, "
              "too many iterations: %d\n",
              iteration);
      painCave.isFatal = 1;
      simError();    
    }
  }

  int Rattle::constraintPairA(ConstraintPair* consPair){

    ConstraintElem* consElem1 = consPair->getConsElem1();
    ConstraintElem* consElem2 = consPair->getConsElem2();

    Vector3d posA = consElem1->getPos();
    Vector3d posB = consElem2->getPos();

    Vector3d pab = posA -posB;   

    //periodic boundary condition

    currentSnapshot_->wrapVector(pab);

    RealType pabsq = pab.lengthSquare();

    RealType rabsq = consPair->getConsDistSquare();
    RealType diffsq = rabsq - pabsq;


    // the original rattle code from alan tidesley
    if (fabs(diffsq) > (consTolerance_ * rabsq * 2)){
    
      Vector3d oldPosA = consElem1->getPrevPos();
      Vector3d oldPosB = consElem2->getPrevPos();      

      Vector3d rab = oldPosA - oldPosB;          

      currentSnapshot_->wrapVector(rab);

      RealType rpab = dot(rab, pab);
      RealType rpabsq = rpab * rpab;

      if (rpabsq < (rabsq * -diffsq)){
        return consFail;
      }

      RealType rma = 1.0 / consElem1->getMass();
      RealType rmb = 1.0 / consElem2->getMass();

      RealType gab = diffsq / (2.0 * (rma + rmb) * rpab);

      Vector3d delta = rab * gab;

      //set atom1's position
      posA += rma * delta;    
      consElem1->setPos(posA);

      //set atom2's position
      posB -= rmb * delta;
      consElem2->setPos(posB);

      delta /= dt_;
    
      //set atom1's velocity
      Vector3d velA = consElem1->getVel();
      velA += rma * delta;
      consElem1->setVel(velA);

      //set atom2's velocity
      Vector3d velB = consElem2->getVel();
      velB -= rmb * delta;
      consElem2->setVel(velB);
      
      // report the constraint force back to the constraint pair:
      consPair->setConstraintForce(gab);
      return consSuccess;
    }
    else
      return consAlready;
  
  }


  int Rattle::constraintPairB(ConstraintPair* consPair){
    ConstraintElem* consElem1 = consPair->getConsElem1();
    ConstraintElem* consElem2 = consPair->getConsElem2();

  
    Vector3d velA = consElem1->getVel();
    Vector3d velB = consElem2->getVel();

    Vector3d dv = velA - velB;

    Vector3d posA = consElem1->getPos();
    Vector3d posB = consElem2->getPos();

    Vector3d rab = posA - posB;

    currentSnapshot_->wrapVector(rab);

    RealType rma = 1.0 / consElem1->getMass();
    RealType rmb = 1.0 / consElem2->getMass();

    RealType rvab = dot(rab, dv);

    RealType gab = -rvab / ((rma + rmb) * consPair->getConsDistSquare());

    if (fabs(gab) > consTolerance_){
      Vector3d delta = rab * gab;
      
      velA += rma * delta;
      consElem1->setVel(velA);
      
      velB -= rmb * delta;
      consElem2->setVel(velB);

      // report the constraint force back to the constraint pair:
      consPair->setConstraintForce(gab);
      return consSuccess;
    }
    else
      return consAlready;

  }

}
Revision:	2022
Committed:	Fri Sep 26 22:22:28 2014 UTC (10 years, 7 months ago) by gezelter
File size:	9877 byte(s)
Log Message:	Added support for accumulateBoxQuadrupole flag
#	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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43			#include "constraints/Rattle.hpp"
44			#include "primitives/Molecule.hpp"
45			#include "utils/simError.h"
46	gezelter	1390	namespace OpenMD {
47	gezelter	246
48	gezelter	1983	Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10),
49			consTolerance_(1.0e-6), doRattle_(false),
50			currConstraintTime_(0.0) {
51	gezelter	246
52	gezelter	1982	if (info_->getNGlobalConstraints() > 0)
53	gezelter	1782	doRattle_ = true;
54
55	gezelter	1989	if (!doRattle_) return;
56
57	gezelter	1981	Globals* simParams = info_->getSimParams();
58	gezelter	1782
59	gezelter	1981	if (simParams->haveDt()) {
60			dt_ = simParams->getDt();
61	gezelter	246	} else {
62	gezelter	507	sprintf(painCave.errMsg,
63	gezelter	1982	"Rattle Error: dt is not set\n");
64	gezelter	507	painCave.isFatal = 1;
65			simError();
66	gezelter	246	}
67	gezelter	1982
68	gezelter	246	currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
69	gezelter	1981	if (simParams->haveConstraintTime()){
70			constraintTime_ = simParams->getConstraintTime();
71			} else {
72			constraintTime_ = simParams->getStatusTime();
73			}
74
75	gezelter	1983	constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) +
76			".constraintForces";
77	gezelter	1981
78	gezelter	1989
79	gezelter	1981	// create ConstraintWriter
80	gezelter	1983	constraintWriter_ = new ConstraintWriter(info_,
81	gezelter	1989	constraintOutputFile_.c_str());
82	gezelter	1981
83			if (!constraintWriter_){
84			sprintf(painCave.errMsg, "Failed to create ConstraintWriter\n");
85			painCave.isFatal = 1;
86			simError();
87			}
88	gezelter	507	}
89	gezelter	246
90	gezelter	507	void Rattle::constraintA() {
91	gezelter	1782	if (!doRattle_) return;
92			doConstraint(&Rattle::constraintPairA);
93	gezelter	507	}
94			void Rattle::constraintB() {
95	gezelter	1782	if (!doRattle_) return;
96			doConstraint(&Rattle::constraintPairB);
97	gezelter	1981
98			if (currentSnapshot_->getTime() >= currConstraintTime_){
99			Molecule* mol;
100			SimInfo::MoleculeIterator mi;
101			ConstraintPair* consPair;
102			Molecule::ConstraintPairIterator cpi;
103			std::list<ConstraintPair*> constraints;
104			for (mol = info_->beginMolecule(mi); mol != NULL;
105			mol = info_->nextMolecule(mi)) {
106			for (consPair = mol->beginConstraintPair(cpi); consPair != NULL;
107			consPair = mol->nextConstraintPair(cpi)) {
108
109			constraints.push_back(consPair);
110			}
111			}
112			constraintWriter_->writeConstraintForces(constraints);
113			currConstraintTime_ += constraintTime_;
114			}
115	gezelter	507	}
116	gezelter	246
117	gezelter	507	void Rattle::doConstraint(ConstraintPairFuncPtr func) {
118	gezelter	1782	if (!doRattle_) return;
119
120	gezelter	246	Molecule* mol;
121			SimInfo::MoleculeIterator mi;
122			ConstraintElem* consElem;
123			Molecule::ConstraintElemIterator cei;
124			ConstraintPair* consPair;
125			Molecule::ConstraintPairIterator cpi;
126
127	gezelter	1979	for (mol = info_->beginMolecule(mi); mol != NULL;
128			mol = info_->nextMolecule(mi)) {
129			for (consElem = mol->beginConstraintElem(cei); consElem != NULL;
130			consElem = mol->nextConstraintElem(cei)) {
131	gezelter	507	consElem->setMoved(true);
132			consElem->setMoving(false);
133			}
134	gezelter	246	}
135
136			//main loop of constraint algorithm
137			bool done = false;
138			int iteration = 0;
139			while(!done && iteration < maxConsIteration_){
140	gezelter	507	done = true;
141	gezelter	246
142	gezelter	507	//loop over every constraint pair
143	gezelter	246
144	gezelter	1979	for (mol = info_->beginMolecule(mi); mol != NULL;
145			mol = info_->nextMolecule(mi)) {
146			for (consPair = mol->beginConstraintPair(cpi); consPair != NULL;
147			consPair = mol->nextConstraintPair(cpi)) {
148	gezelter	246
149
150	gezelter	507	//dispatch constraint algorithm
151			if(consPair->isMoved()) {
152			int exeStatus = (this->*func)(consPair);
153	gezelter	246
154	gezelter	507	switch(exeStatus){
155			case consFail:
156			sprintf(painCave.errMsg,
157	gezelter	1979	"Constraint failure in Rattle::constrainA, "
158			"Constraint Fail\n");
159	gezelter	507	painCave.isFatal = 1;
160			simError();
161	gezelter	246
162	gezelter	507	break;
163			case consSuccess:
164	gezelter	1979	// constrain the pair by moving two elements
165	gezelter	507	done = false;
166			consPair->getConsElem1()->setMoving(true);
167			consPair->getConsElem2()->setMoving(true);
168			break;
169			case consAlready:
170	gezelter	1979	// current pair is already constrained, do not need to
171			// move the elements
172	gezelter	507	break;
173			default:
174	gezelter	1979	sprintf(painCave.errMsg, "ConstraintAlgorithm::doConstraint() "
175			"Error: unrecognized status");
176	gezelter	507	painCave.isFatal = 1;
177			simError();
178			break;
179			}
180			}
181			}
182			}//end for(iter->first())
183	gezelter	246
184
185	gezelter	1979	for (mol = info_->beginMolecule(mi); mol != NULL;
186			mol = info_->nextMolecule(mi)) {
187			for (consElem = mol->beginConstraintElem(cei); consElem != NULL;
188			consElem = mol->nextConstraintElem(cei)) {
189	gezelter	507	consElem->setMoved(consElem->getMoving());
190			consElem->setMoving(false);
191			}
192			}
193	gezelter	246
194	gezelter	507	iteration++;
195	gezelter	246	}//end while
196
197			if (!done){
198			sprintf(painCave.errMsg,
199	gezelter	1979	"Constraint failure in Rattle::constrainA, "
200			"too many iterations: %d\n",
201	gezelter	246	iteration);
202			painCave.isFatal = 1;
203			simError();
204			}
205	gezelter	507	}
206	gezelter	246
207	gezelter	507	int Rattle::constraintPairA(ConstraintPair* consPair){
208	gezelter	1782
209	gezelter	507	ConstraintElem* consElem1 = consPair->getConsElem1();
210			ConstraintElem* consElem2 = consPair->getConsElem2();
211	gezelter	246
212	gezelter	507	Vector3d posA = consElem1->getPos();
213			Vector3d posB = consElem2->getPos();
214	gezelter	246
215	gezelter	507	Vector3d pab = posA -posB;
216	gezelter	246
217	gezelter	507	//periodic boundary condition
218	gezelter	246
219	gezelter	507	currentSnapshot_->wrapVector(pab);
220	gezelter	246
221	tim	963	RealType pabsq = pab.lengthSquare();
222	gezelter	246
223	tim	963	RealType rabsq = consPair->getConsDistSquare();
224			RealType diffsq = rabsq - pabsq;
225	gezelter	246
226	gezelter	2022
227	gezelter	507	// the original rattle code from alan tidesley
228			if (fabs(diffsq) > (consTolerance_ * rabsq * 2)){
229	gezelter	246
230	gezelter	507	Vector3d oldPosA = consElem1->getPrevPos();
231			Vector3d oldPosB = consElem2->getPrevPos();
232	gezelter	246
233	gezelter	2022	Vector3d rab = oldPosA - oldPosB;
234	gezelter	246
235	gezelter	507	currentSnapshot_->wrapVector(rab);
236	gezelter	246
237	tim	963	RealType rpab = dot(rab, pab);
238			RealType rpabsq = rpab * rpab;
239	gezelter	246
240	gezelter	507	if (rpabsq < (rabsq * -diffsq)){
241			return consFail;
242			}
243	gezelter	246
244	tim	963	RealType rma = 1.0 / consElem1->getMass();
245			RealType rmb = 1.0 / consElem2->getMass();
246	gezelter	246
247	tim	963	RealType gab = diffsq / (2.0 * (rma + rmb) * rpab);
248	gezelter	246
249	gezelter	507	Vector3d delta = rab * gab;
250	gezelter	246
251	gezelter	507	//set atom1's position
252			posA += rma * delta;
253			consElem1->setPos(posA);
254	gezelter	246
255	gezelter	507	//set atom2's position
256			posB -= rmb * delta;
257			consElem2->setPos(posB);
258	gezelter	246
259	gezelter	507	delta /= dt_;
260	gezelter	246
261	gezelter	507	//set atom1's velocity
262			Vector3d velA = consElem1->getVel();
263			velA += rma * delta;
264			consElem1->setVel(velA);
265	gezelter	246
266	gezelter	507	//set atom2's velocity
267			Vector3d velB = consElem2->getVel();
268			velB -= rmb * delta;
269			consElem2->setVel(velB);
270	gezelter	1979
271			// report the constraint force back to the constraint pair:
272			consPair->setConstraintForce(gab);
273	gezelter	507	return consSuccess;
274			}
275			else
276			return consAlready;
277
278	gezelter	246	}
279
280
281	gezelter	507	int Rattle::constraintPairB(ConstraintPair* consPair){
282	gezelter	246	ConstraintElem* consElem1 = consPair->getConsElem1();
283			ConstraintElem* consElem2 = consPair->getConsElem2();
284
285
286			Vector3d velA = consElem1->getVel();
287			Vector3d velB = consElem2->getVel();
288
289			Vector3d dv = velA - velB;
290
291			Vector3d posA = consElem1->getPos();
292			Vector3d posB = consElem2->getPos();
293
294			Vector3d rab = posA - posB;
295
296			currentSnapshot_->wrapVector(rab);
297
298	tim	963	RealType rma = 1.0 / consElem1->getMass();
299			RealType rmb = 1.0 / consElem2->getMass();
300	gezelter	246
301	tim	963	RealType rvab = dot(rab, dv);
302	gezelter	246
303	tim	963	RealType gab = -rvab / ((rma + rmb) * consPair->getConsDistSquare());
304	gezelter	246
305			if (fabs(gab) > consTolerance_){
306			Vector3d delta = rab * gab;
307
308			velA += rma * delta;
309			consElem1->setVel(velA);
310
311			velB -= rmb * delta;
312			consElem2->setVel(velB);
313
314	gezelter	1979	// report the constraint force back to the constraint pair:
315			consPair->setConstraintForce(gab);
316	gezelter	246	return consSuccess;
317			}
318			else
319			return consAlready;
320
321	gezelter	507	}
322	gezelter	246
323			}