src/brains/ForceManager.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.
 */
 
/**
 * @file ForceManager.cpp
 * @author tlin
 * @date 11/09/2004
 * @time 10:39am
 * @version 1.0
 */

#include "brains/ForceManager.hpp"
#include "primitives/Molecule.hpp"
#include "UseTheForce/doForces_interface.h"
#define __C
#include "UseTheForce/DarkSide/fInteractionMap.h"
#include "utils/simError.h"
#include "primitives/Bond.hpp"
#include "primitives/Bend.hpp"
namespace oopse {

  void ForceManager::calcForces(bool needPotential, bool needStress) {
    
    if (!info_->isFortranInitialized()) {
      info_->update();
    }
    
    preCalculation();
    
    calcShortRangeInteraction();

    calcLongRangeInteraction(needPotential, needStress);

    postCalculation(needStress);
    
  }
  
  void ForceManager::preCalculation() {
    SimInfo::MoleculeIterator mi;
    Molecule* mol;
    Molecule::AtomIterator ai;
    Atom* atom;
    Molecule::RigidBodyIterator rbIter;
    RigidBody* rb;
    
    // forces are zeroed here, before any are accumulated.
    // NOTE: do not rezero the forces in Fortran.
    
    for (mol = info_->beginMolecule(mi); mol != NULL; 
         mol = info_->nextMolecule(mi)) {
      for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
        atom->zeroForcesAndTorques();
      }
          
      //change the positions of atoms which belong to the rigidbodies
      for (rb = mol->beginRigidBody(rbIter); rb != NULL; 
           rb = mol->nextRigidBody(rbIter)) {
        rb->zeroForcesAndTorques();
      }        
          
    }
    
    // Zero out the stress tensor
    tau *= 0.0;
    
  }
  
  void ForceManager::calcShortRangeInteraction() {
    Molecule* mol;
    RigidBody* rb;
    Bond* bond;
    Bend* bend;
    Torsion* torsion;
    SimInfo::MoleculeIterator mi;
    Molecule::RigidBodyIterator rbIter;
    Molecule::BondIterator bondIter;;
    Molecule::BendIterator  bendIter;
    Molecule::TorsionIterator  torsionIter;
    RealType bondPotential = 0.0;
    RealType bendPotential = 0.0;
    RealType torsionPotential = 0.0;

    //calculate short range interactions    
    for (mol = info_->beginMolecule(mi); mol != NULL; 
         mol = info_->nextMolecule(mi)) {

      //change the positions of atoms which belong to the rigidbodies
      for (rb = mol->beginRigidBody(rbIter); rb != NULL; 
           rb = mol->nextRigidBody(rbIter)) {
        rb->updateAtoms();
      }

      for (bond = mol->beginBond(bondIter); bond != NULL; 
           bond = mol->nextBond(bondIter)) {
        bond->calcForce();
        bondPotential += bond->getPotential();
      }

      for (bend = mol->beginBend(bendIter); bend != NULL; 
           bend = mol->nextBend(bendIter)) {
        
        RealType angle;
        bend->calcForce(angle);
        RealType currBendPot = bend->getPotential();          
        bendPotential += bend->getPotential();
        std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
        if (i == bendDataSets.end()) {
          BendDataSet dataSet;
          dataSet.prev.angle = dataSet.curr.angle = angle;
          dataSet.prev.potential = dataSet.curr.potential = currBendPot;
          dataSet.deltaV = 0.0;
          bendDataSets.insert(std::map<Bend*, BendDataSet>::value_type(bend, dataSet));
        }else {
          i->second.prev.angle = i->second.curr.angle;
          i->second.prev.potential = i->second.curr.potential;
          i->second.curr.angle = angle;
          i->second.curr.potential = currBendPot;
          i->second.deltaV =  fabs(i->second.curr.potential -  
                                   i->second.prev.potential);
        }
      }
      
      for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; 
           torsion = mol->nextTorsion(torsionIter)) {
        RealType angle;
        torsion->calcForce(angle);
        RealType currTorsionPot = torsion->getPotential();
        torsionPotential += torsion->getPotential();
        std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
        if (i == torsionDataSets.end()) {
          TorsionDataSet dataSet;
          dataSet.prev.angle = dataSet.curr.angle = angle;
          dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
          dataSet.deltaV = 0.0;
          torsionDataSets.insert(std::map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
        }else {
          i->second.prev.angle = i->second.curr.angle;
          i->second.prev.potential = i->second.curr.potential;
          i->second.curr.angle = angle;
          i->second.curr.potential = currTorsionPot;
          i->second.deltaV =  fabs(i->second.curr.potential -  
                                   i->second.prev.potential);
        }      
      }      
    }
    
    RealType  shortRangePotential = bondPotential + bendPotential + 
      torsionPotential;    
    Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
    curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
    curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
    curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
    curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
    
  }
  
  void ForceManager::calcLongRangeInteraction(bool needPotential, 
                                              bool needStress) {
    Snapshot* curSnapshot;
    DataStorage* config;
    RealType* frc;
    RealType* pos;
    RealType* trq;
    RealType* A;
    RealType* electroFrame;
    RealType* rc;
    RealType* particlePot;
    
    //get current snapshot from SimInfo
    curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
    
    //get array pointers
    config = &(curSnapshot->atomData);
    frc = config->getArrayPointer(DataStorage::dslForce);
    pos = config->getArrayPointer(DataStorage::dslPosition);
    trq = config->getArrayPointer(DataStorage::dslTorque);
    A   = config->getArrayPointer(DataStorage::dslAmat);
    electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
    particlePot = config->getArrayPointer(DataStorage::dslParticlePot);

    //calculate the center of mass of cutoff group
    SimInfo::MoleculeIterator mi;
    Molecule* mol;
    Molecule::CutoffGroupIterator ci;
    CutoffGroup* cg;
    Vector3d com;
    std::vector<Vector3d> rcGroup;
    
    if(info_->getNCutoffGroups() > 0){
      
      for (mol = info_->beginMolecule(mi); mol != NULL; 
           mol = info_->nextMolecule(mi)) {
        for(cg = mol->beginCutoffGroup(ci); cg != NULL; 
            cg = mol->nextCutoffGroup(ci)) {
          cg->getCOM(com);
          rcGroup.push_back(com);
        }
      }// end for (mol)
       
      rc = rcGroup[0].getArrayPointer();
    } else {
      // center of mass of the group is the same as position of the atom  
      // if cutoff group does not exist
      rc = pos;
    }
    
    //initialize data before passing to fortran
    RealType longRangePotential[LR_POT_TYPES];
    RealType lrPot = 0.0;
    Vector3d totalDipole;
    short int passedCalcPot = needPotential;
    short int passedCalcStress = needStress;
    int isError = 0;

    for (int i=0; i<LR_POT_TYPES;i++){
      longRangePotential[i]=0.0; //Initialize array
    }
    
    doForceLoop(pos,
                rc,
                A,
                electroFrame,
                frc,
                trq,
                tau.getArrayPointer(),
                longRangePotential, 
                particlePot,
                &passedCalcPot,
                &passedCalcStress,
                &isError );
    
    if( isError ){
      sprintf( painCave.errMsg,
               "Error returned from the fortran force calculation.\n" );
      painCave.isFatal = 1;
      simError();
    }
    for (int i=0; i<LR_POT_TYPES;i++){
      lrPot += longRangePotential[i]; //Quick hack
    }
    
    // grab the simulation box dipole moment if specified
    if (info_->getCalcBoxDipole()){
      getAccumulatedBoxDipole(totalDipole.getArrayPointer());
      
      curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0);
      curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1);
      curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2);
    }
    
    //store the tau and long range potential    
    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
    curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
    curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
  }

  
  void ForceManager::postCalculation(bool needStress) {
    SimInfo::MoleculeIterator mi;
    Molecule* mol;
    Molecule::RigidBodyIterator rbIter;
    RigidBody* rb;
    Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
    
    // collect the atomic forces onto rigid bodies
    
    for (mol = info_->beginMolecule(mi); mol != NULL; 
         mol = info_->nextMolecule(mi)) {
      for (rb = mol->beginRigidBody(rbIter); rb != NULL; 
           rb = mol->nextRigidBody(rbIter)) { 
        if (needStress) {          
          Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
          tau += rbTau;
        } else{
          rb->calcForcesAndTorques();
        }
      }
    }

    if (needStress) {
#ifdef IS_MPI
      Mat3x3d tmpTau(tau);
      MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(), 
                    9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
#endif
      curSnapshot->statData.setTau(tau);
    } 
  }

} //end namespace oopse
Revision:	1245
Committed:	Tue May 27 16:39:06 2008 UTC (16 years, 11 months ago) by chuckv
File size:	11528 byte(s)
Log Message:	Checking in changes for Hefland moment calculations
#	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	gezelter	507	/**
43			* @file ForceManager.cpp
44			* @author tlin
45			* @date 11/09/2004
46			* @time 10:39am
47			* @version 1.0
48			*/
49	gezelter	246
50			#include "brains/ForceManager.hpp"
51			#include "primitives/Molecule.hpp"
52			#include "UseTheForce/doForces_interface.h"
53	chuckv	664	#define __C
54			#include "UseTheForce/DarkSide/fInteractionMap.h"
55	gezelter	246	#include "utils/simError.h"
56	xsun	1215	#include "primitives/Bond.hpp"
57	tim	749	#include "primitives/Bend.hpp"
58	gezelter	246	namespace oopse {
59
60	gezelter	507	void ForceManager::calcForces(bool needPotential, bool needStress) {
61	gezelter	1126
62	gezelter	246	if (!info_->isFortranInitialized()) {
63	gezelter	507	info_->update();
64	gezelter	246	}
65	gezelter	1126
66	gezelter	246	preCalculation();
67
68			calcShortRangeInteraction();
69
70			calcLongRangeInteraction(needPotential, needStress);
71
72	gezelter	1126	postCalculation(needStress);
73	tim	749
74	gezelter	507	}
75	gezelter	1126
76	gezelter	507	void ForceManager::preCalculation() {
77	gezelter	246	SimInfo::MoleculeIterator mi;
78			Molecule* mol;
79			Molecule::AtomIterator ai;
80			Atom* atom;
81			Molecule::RigidBodyIterator rbIter;
82			RigidBody* rb;
83
84			// forces are zeroed here, before any are accumulated.
85			// NOTE: do not rezero the forces in Fortran.
86	chuckv	1245
87	gezelter	1126	for (mol = info_->beginMolecule(mi); mol != NULL;
88			mol = info_->nextMolecule(mi)) {
89	gezelter	507	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
90			atom->zeroForcesAndTorques();
91			}
92	chuckv	1245
93	gezelter	507	//change the positions of atoms which belong to the rigidbodies
94	gezelter	1126	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
95			rb = mol->nextRigidBody(rbIter)) {
96	gezelter	507	rb->zeroForcesAndTorques();
97			}
98	chuckv	1245
99	gezelter	246	}
100
101	gezelter	1126	// Zero out the stress tensor
102			tau *= 0.0;
103
104	gezelter	507	}
105	gezelter	1126
106	gezelter	507	void ForceManager::calcShortRangeInteraction() {
107	gezelter	246	Molecule* mol;
108			RigidBody* rb;
109			Bond* bond;
110			Bend* bend;
111			Torsion* torsion;
112			SimInfo::MoleculeIterator mi;
113			Molecule::RigidBodyIterator rbIter;
114			Molecule::BondIterator bondIter;;
115			Molecule::BendIterator bendIter;
116			Molecule::TorsionIterator torsionIter;
117	tim	963	RealType bondPotential = 0.0;
118			RealType bendPotential = 0.0;
119			RealType torsionPotential = 0.0;
120	gezelter	246
121			//calculate short range interactions
122	gezelter	1126	for (mol = info_->beginMolecule(mi); mol != NULL;
123			mol = info_->nextMolecule(mi)) {
124	gezelter	246
125	gezelter	507	//change the positions of atoms which belong to the rigidbodies
126	gezelter	1126	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
127			rb = mol->nextRigidBody(rbIter)) {
128			rb->updateAtoms();
129	gezelter	507	}
130	gezelter	246
131	gezelter	1126	for (bond = mol->beginBond(bondIter); bond != NULL;
132			bond = mol->nextBond(bondIter)) {
133	tim	749	bond->calcForce();
134			bondPotential += bond->getPotential();
135	gezelter	507	}
136	gezelter	246
137	gezelter	1126	for (bend = mol->beginBend(bendIter); bend != NULL;
138			bend = mol->nextBend(bendIter)) {
139
140			RealType angle;
141			bend->calcForce(angle);
142			RealType currBendPot = bend->getPotential();
143			bendPotential += bend->getPotential();
144			std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
145			if (i == bendDataSets.end()) {
146			BendDataSet dataSet;
147			dataSet.prev.angle = dataSet.curr.angle = angle;
148			dataSet.prev.potential = dataSet.curr.potential = currBendPot;
149			dataSet.deltaV = 0.0;
150			bendDataSets.insert(std::map<Bend*, BendDataSet>::value_type(bend, dataSet));
151			}else {
152			i->second.prev.angle = i->second.curr.angle;
153			i->second.prev.potential = i->second.curr.potential;
154			i->second.curr.angle = angle;
155			i->second.curr.potential = currBendPot;
156			i->second.deltaV = fabs(i->second.curr.potential -
157			i->second.prev.potential);
158			}
159	gezelter	507	}
160	gezelter	1126
161			for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
162			torsion = mol->nextTorsion(torsionIter)) {
163	tim	963	RealType angle;
164	gezelter	1126	torsion->calcForce(angle);
165	tim	963	RealType currTorsionPot = torsion->getPotential();
166	gezelter	1126	torsionPotential += torsion->getPotential();
167			std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
168			if (i == torsionDataSets.end()) {
169			TorsionDataSet dataSet;
170			dataSet.prev.angle = dataSet.curr.angle = angle;
171			dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
172			dataSet.deltaV = 0.0;
173			torsionDataSets.insert(std::map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
174			}else {
175			i->second.prev.angle = i->second.curr.angle;
176			i->second.prev.potential = i->second.curr.potential;
177			i->second.curr.angle = angle;
178			i->second.curr.potential = currTorsionPot;
179			i->second.deltaV = fabs(i->second.curr.potential -
180			i->second.prev.potential);
181			}
182			}
183	gezelter	246	}
184
185	gezelter	1126	RealType shortRangePotential = bondPotential + bendPotential +
186			torsionPotential;
187	gezelter	246	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
188			curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
189	tim	665	curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
190			curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
191			curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
192
193	gezelter	507	}
194	gezelter	1126
195			void ForceManager::calcLongRangeInteraction(bool needPotential,
196			bool needStress) {
197	gezelter	246	Snapshot* curSnapshot;
198			DataStorage* config;
199	tim	963	RealType* frc;
200			RealType* pos;
201			RealType* trq;
202			RealType* A;
203			RealType* electroFrame;
204			RealType* rc;
205	chuckv	1245	RealType* particlePot;
206	gezelter	246
207			//get current snapshot from SimInfo
208			curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
209	gezelter	1126
210	gezelter	246	//get array pointers
211			config = &(curSnapshot->atomData);
212			frc = config->getArrayPointer(DataStorage::dslForce);
213			pos = config->getArrayPointer(DataStorage::dslPosition);
214			trq = config->getArrayPointer(DataStorage::dslTorque);
215			A = config->getArrayPointer(DataStorage::dslAmat);
216			electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
217	chuckv	1245	particlePot = config->getArrayPointer(DataStorage::dslParticlePot);
218	gezelter	246
219			//calculate the center of mass of cutoff group
220			SimInfo::MoleculeIterator mi;
221			Molecule* mol;
222			Molecule::CutoffGroupIterator ci;
223			CutoffGroup* cg;
224			Vector3d com;
225			std::vector<Vector3d> rcGroup;
226	gezelter	1126
227	gezelter	246	if(info_->getNCutoffGroups() > 0){
228	gezelter	1126
229			for (mol = info_->beginMolecule(mi); mol != NULL;
230			mol = info_->nextMolecule(mi)) {
231			for(cg = mol->beginCutoffGroup(ci); cg != NULL;
232			cg = mol->nextCutoffGroup(ci)) {
233	gezelter	507	cg->getCOM(com);
234			rcGroup.push_back(com);
235	gezelter	246	}
236	gezelter	507	}// end for (mol)
237	gezelter	246
238	gezelter	507	rc = rcGroup[0].getArrayPointer();
239	gezelter	246	} else {
240	gezelter	1126	// center of mass of the group is the same as position of the atom
241			// if cutoff group does not exist
242	gezelter	507	rc = pos;
243	gezelter	246	}
244	gezelter	1126
245	gezelter	246	//initialize data before passing to fortran
246	tim	963	RealType longRangePotential[LR_POT_TYPES];
247			RealType lrPot = 0.0;
248	chrisfen	998	Vector3d totalDipole;
249	gezelter	246	short int passedCalcPot = needPotential;
250			short int passedCalcStress = needStress;
251			int isError = 0;
252
253	chuckv	664	for (int i=0; i<LR_POT_TYPES;i++){
254			longRangePotential[i]=0.0; //Initialize array
255			}
256	gezelter	1126
257	xsun	1215	doForceLoop(pos,
258			rc,
259			A,
260			electroFrame,
261			frc,
262			trq,
263			tau.getArrayPointer(),
264			longRangePotential,
265	chuckv	1245	particlePot,
266			&passedCalcPot,
267	xsun	1215	&passedCalcStress,
268			&isError );
269
270	gezelter	246	if( isError ){
271	gezelter	507	sprintf( painCave.errMsg,
272			"Error returned from the fortran force calculation.\n" );
273			painCave.isFatal = 1;
274			simError();
275	gezelter	246	}
276	chuckv	664	for (int i=0; i<LR_POT_TYPES;i++){
277			lrPot += longRangePotential[i]; //Quick hack
278			}
279	gezelter	1126
280	chrisfen	998	// grab the simulation box dipole moment if specified
281			if (info_->getCalcBoxDipole()){
282			getAccumulatedBoxDipole(totalDipole.getArrayPointer());
283	gezelter	1126
284	chrisfen	998	curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0);
285			curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1);
286			curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2);
287			}
288	gezelter	1126
289	gezelter	246	//store the tau and long range potential
290	chuckv	664	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
291	chrisfen	691	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
292	tim	681	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
293	gezelter	507	}
294	gezelter	246
295	gezelter	1126
296			void ForceManager::postCalculation(bool needStress) {
297	gezelter	246	SimInfo::MoleculeIterator mi;
298			Molecule* mol;
299			Molecule::RigidBodyIterator rbIter;
300			RigidBody* rb;
301	gezelter	1126	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
302	gezelter	246
303			// collect the atomic forces onto rigid bodies
304	gezelter	1126
305			for (mol = info_->beginMolecule(mi); mol != NULL;
306			mol = info_->nextMolecule(mi)) {
307			for (rb = mol->beginRigidBody(rbIter); rb != NULL;
308			rb = mol->nextRigidBody(rbIter)) {
309			if (needStress) {
310			Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
311			tau += rbTau;
312			} else{
313			rb->calcForcesAndTorques();
314			}
315	gezelter	507	}
316	gezelter	1126	}
317	gezelter	246
318	gezelter	1126	if (needStress) {
319			#ifdef IS_MPI
320			Mat3x3d tmpTau(tau);
321			MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
322			9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
323			#endif
324			curSnapshot->statData.setTau(tau);
325			}
326	gezelter	507	}
327	gezelter	246
328			} //end namespace oopse