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root/OpenMD/branches/development/src/brains/ForceManager.cpp
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Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1546 by gezelter, Sun Apr 10 15:16:39 2011 UTC vs.
Revision 1593 by gezelter, Fri Jul 15 21:35:14 2011 UTC

# Line 47 | Line 47
47   * @version 1.0
48   */
49  
50 +
51   #include "brains/ForceManager.hpp"
52   #include "primitives/Molecule.hpp"
52 – #include "UseTheForce/doForces_interface.h"
53   #define __OPENMD_C
54 – #include "UseTheForce/DarkSide/fInteractionMap.h"
54   #include "utils/simError.h"
55   #include "primitives/Bond.hpp"
56   #include "primitives/Bend.hpp"
57   #include "primitives/Torsion.hpp"
58   #include "primitives/Inversion.hpp"
59 < #include "parallel/ForceDecomposition.hpp"
60 < //#include "parallel/SerialDecomposition.hpp"
59 > #include "nonbonded/NonBondedInteraction.hpp"
60 > #include "parallel/ForceMatrixDecomposition.hpp"
61  
62 + #include <cstdio>
63 + #include <iostream>
64 + #include <iomanip>
65 +
66   using namespace std;
67   namespace OpenMD {
68    
69    ForceManager::ForceManager(SimInfo * info) : info_(info) {
70 <
71 < #ifdef IS_MPI
72 <    decomp_ = new ForceDecomposition(info_);
70 < #else
71 <    // decomp_ = new SerialDecomposition(info);
72 < #endif
70 >    forceField_ = info_->getForceField();
71 >    interactionMan_ = new InteractionManager();
72 >    fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_);
73    }
74 +
75 +  /**
76 +   * setupCutoffs
77 +   *
78 +   * Sets the values of cutoffRadius, switchingRadius, cutoffMethod,
79 +   * and cutoffPolicy
80 +   *
81 +   * cutoffRadius : realType
82 +   *  If the cutoffRadius was explicitly set, use that value.
83 +   *  If the cutoffRadius was not explicitly set:
84 +   *      Are there electrostatic atoms?  Use 12.0 Angstroms.
85 +   *      No electrostatic atoms?  Poll the atom types present in the
86 +   *      simulation for suggested cutoff values (e.g. 2.5 * sigma).
87 +   *      Use the maximum suggested value that was found.
88 +   *
89 +   * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE,
90 +   *                        or SHIFTED_POTENTIAL)
91 +   *      If cutoffMethod was explicitly set, use that choice.
92 +   *      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
93 +   *
94 +   * cutoffPolicy : (one of MIX, MAX, TRADITIONAL)
95 +   *      If cutoffPolicy was explicitly set, use that choice.
96 +   *      If cutoffPolicy was not explicitly set, use TRADITIONAL
97 +   *
98 +   * switchingRadius : realType
99 +   *  If the cutoffMethod was set to SWITCHED:
100 +   *      If the switchingRadius was explicitly set, use that value
101 +   *          (but do a sanity check first).
102 +   *      If the switchingRadius was not explicitly set: use 0.85 *
103 +   *      cutoffRadius_
104 +   *  If the cutoffMethod was not set to SWITCHED:
105 +   *      Set switchingRadius equal to cutoffRadius for safety.
106 +   */
107 +  void ForceManager::setupCutoffs() {
108 +    
109 +    Globals* simParams_ = info_->getSimParams();
110 +    ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
111 +    
112 +    if (simParams_->haveCutoffRadius()) {
113 +      rCut_ = simParams_->getCutoffRadius();
114 +    } else {      
115 +      if (info_->usesElectrostaticAtoms()) {
116 +        sprintf(painCave.errMsg,
117 +                "ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
118 +                "\tOpenMD will use a default value of 12.0 angstroms"
119 +                "\tfor the cutoffRadius.\n");
120 +        painCave.isFatal = 0;
121 +        painCave.severity = OPENMD_INFO;
122 +        simError();
123 +        rCut_ = 12.0;
124 +      } else {
125 +        RealType thisCut;
126 +        set<AtomType*>::iterator i;
127 +        set<AtomType*> atomTypes;
128 +        atomTypes = info_->getSimulatedAtomTypes();        
129 +        for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
130 +          thisCut = interactionMan_->getSuggestedCutoffRadius((*i));
131 +          rCut_ = max(thisCut, rCut_);
132 +        }
133 +        sprintf(painCave.errMsg,
134 +                "ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
135 +                "\tOpenMD will use %lf angstroms.\n",
136 +                rCut_);
137 +        painCave.isFatal = 0;
138 +        painCave.severity = OPENMD_INFO;
139 +        simError();
140 +      }
141 +    }
142 +
143 +    fDecomp_->setUserCutoff(rCut_);
144 +    interactionMan_->setCutoffRadius(rCut_);
145 +
146 +    map<string, CutoffMethod> stringToCutoffMethod;
147 +    stringToCutoffMethod["HARD"] = HARD;
148 +    stringToCutoffMethod["SWITCHED"] = SWITCHED;
149 +    stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;    
150 +    stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
151    
152 <  void ForceManager::calcForces() {
152 >    if (simParams_->haveCutoffMethod()) {
153 >      string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
154 >      map<string, CutoffMethod>::iterator i;
155 >      i = stringToCutoffMethod.find(cutMeth);
156 >      if (i == stringToCutoffMethod.end()) {
157 >        sprintf(painCave.errMsg,
158 >                "ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
159 >                "\tShould be one of: "
160 >                "HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
161 >                cutMeth.c_str());
162 >        painCave.isFatal = 1;
163 >        painCave.severity = OPENMD_ERROR;
164 >        simError();
165 >      } else {
166 >        cutoffMethod_ = i->second;
167 >      }
168 >    } else {
169 >      sprintf(painCave.errMsg,
170 >              "ForceManager::setupCutoffs: No value was set for the cutoffMethod.\n"
171 >              "\tOpenMD will use SHIFTED_FORCE.\n");
172 >      painCave.isFatal = 0;
173 >      painCave.severity = OPENMD_INFO;
174 >      simError();
175 >      cutoffMethod_ = SHIFTED_FORCE;        
176 >    }
177 >
178 >    map<string, CutoffPolicy> stringToCutoffPolicy;
179 >    stringToCutoffPolicy["MIX"] = MIX;
180 >    stringToCutoffPolicy["MAX"] = MAX;
181 >    stringToCutoffPolicy["TRADITIONAL"] = TRADITIONAL;    
182 >
183 >    std::string cutPolicy;
184 >    if (forceFieldOptions_.haveCutoffPolicy()){
185 >      cutPolicy = forceFieldOptions_.getCutoffPolicy();
186 >    }else if (simParams_->haveCutoffPolicy()) {
187 >      cutPolicy = simParams_->getCutoffPolicy();
188 >    }
189 >
190 >    if (!cutPolicy.empty()){
191 >      toUpper(cutPolicy);
192 >      map<string, CutoffPolicy>::iterator i;
193 >      i = stringToCutoffPolicy.find(cutPolicy);
194 >
195 >      if (i == stringToCutoffPolicy.end()) {
196 >        sprintf(painCave.errMsg,
197 >                "ForceManager::setupCutoffs: Could not find chosen cutoffPolicy %s\n"
198 >                "\tShould be one of: "
199 >                "MIX, MAX, or TRADITIONAL\n",
200 >                cutPolicy.c_str());
201 >        painCave.isFatal = 1;
202 >        painCave.severity = OPENMD_ERROR;
203 >        simError();
204 >      } else {
205 >        cutoffPolicy_ = i->second;
206 >      }
207 >    } else {
208 >      sprintf(painCave.errMsg,
209 >              "ForceManager::setupCutoffs: No value was set for the cutoffPolicy.\n"
210 >              "\tOpenMD will use TRADITIONAL.\n");
211 >      painCave.isFatal = 0;
212 >      painCave.severity = OPENMD_INFO;
213 >      simError();
214 >      cutoffPolicy_ = TRADITIONAL;        
215 >    }
216 >
217 >    fDecomp_->setCutoffPolicy(cutoffPolicy_);
218 >        
219 >    // create the switching function object:
220 >
221 >    switcher_ = new SwitchingFunction();
222 >  
223 >    if (cutoffMethod_ == SWITCHED) {
224 >      if (simParams_->haveSwitchingRadius()) {
225 >        rSwitch_ = simParams_->getSwitchingRadius();
226 >        if (rSwitch_ > rCut_) {        
227 >          sprintf(painCave.errMsg,
228 >                  "ForceManager::setupCutoffs: switchingRadius (%f) is larger "
229 >                  "than the cutoffRadius(%f)\n", rSwitch_, rCut_);
230 >          painCave.isFatal = 1;
231 >          painCave.severity = OPENMD_ERROR;
232 >          simError();
233 >        }
234 >      } else {      
235 >        rSwitch_ = 0.85 * rCut_;
236 >        sprintf(painCave.errMsg,
237 >                "ForceManager::setupCutoffs: No value was set for the switchingRadius.\n"
238 >                "\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
239 >                "\tswitchingRadius = %f. for this simulation\n", rSwitch_);
240 >        painCave.isFatal = 0;
241 >        painCave.severity = OPENMD_WARNING;
242 >        simError();
243 >      }
244 >    } else {
245 >      if (simParams_->haveSwitchingRadius()) {
246 >        map<string, CutoffMethod>::const_iterator it;
247 >        string theMeth;
248 >        for (it = stringToCutoffMethod.begin();
249 >             it != stringToCutoffMethod.end(); ++it) {
250 >          if (it->second == cutoffMethod_) {
251 >            theMeth = it->first;
252 >            break;
253 >          }
254 >        }
255 >        sprintf(painCave.errMsg,
256 >                "ForceManager::setupCutoffs: the cutoffMethod (%s)\n"
257 >                "\tis not set to SWITCHED, so switchingRadius value\n"
258 >                "\twill be ignored for this simulation\n", theMeth.c_str());
259 >        painCave.isFatal = 0;
260 >        painCave.severity = OPENMD_WARNING;
261 >        simError();
262 >      }
263 >
264 >      rSwitch_ = rCut_;
265 >    }
266      
267 <    if (!info_->isFortranInitialized()) {
267 >    // Default to cubic switching function.
268 >    sft_ = cubic;
269 >    if (simParams_->haveSwitchingFunctionType()) {
270 >      string funcType = simParams_->getSwitchingFunctionType();
271 >      toUpper(funcType);
272 >      if (funcType == "CUBIC") {
273 >        sft_ = cubic;
274 >      } else {
275 >        if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
276 >          sft_ = fifth_order_poly;
277 >        } else {
278 >          // throw error        
279 >          sprintf( painCave.errMsg,
280 >                   "ForceManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
281 >                   "\tswitchingFunctionType must be one of: "
282 >                   "\"cubic\" or \"fifth_order_polynomial\".",
283 >                   funcType.c_str() );
284 >          painCave.isFatal = 1;
285 >          painCave.severity = OPENMD_ERROR;
286 >          simError();
287 >        }          
288 >      }
289 >    }
290 >    switcher_->setSwitchType(sft_);
291 >    switcher_->setSwitch(rSwitch_, rCut_);
292 >    interactionMan_->setSwitchingRadius(rSwitch_);
293 >  }
294 >  
295 >  void ForceManager::initialize() {
296 >
297 >    if (!info_->isTopologyDone()) {
298 >
299        info_->update();
300        interactionMan_->setSimInfo(info_);
301        interactionMan_->initialize();
302 <      swfun_ = interactionMan_->getSwitchingFunction();
303 <      decomp_->distributeInitialData();
304 <      info_->setupFortran();
302 >
303 >      // We want to delay the cutoffs until after the interaction
304 >      // manager has set up the atom-atom interactions so that we can
305 >      // query them for suggested cutoff values
306 >      setupCutoffs();
307 >
308 >      info_->prepareTopology();      
309      }
310 +
311 +    ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
312      
313 +    // Force fields can set options on how to scale van der Waals and
314 +    // electrostatic interactions for atoms connected via bonds, bends
315 +    // and torsions in this case the topological distance between
316 +    // atoms is:
317 +    // 0 = topologically unconnected
318 +    // 1 = bonded together
319 +    // 2 = connected via a bend
320 +    // 3 = connected via a torsion
321 +    
322 +    vdwScale_.reserve(4);
323 +    fill(vdwScale_.begin(), vdwScale_.end(), 0.0);
324 +
325 +    electrostaticScale_.reserve(4);
326 +    fill(electrostaticScale_.begin(), electrostaticScale_.end(), 0.0);
327 +
328 +    vdwScale_[0] = 1.0;
329 +    vdwScale_[1] = fopts.getvdw12scale();
330 +    vdwScale_[2] = fopts.getvdw13scale();
331 +    vdwScale_[3] = fopts.getvdw14scale();
332 +    
333 +    electrostaticScale_[0] = 1.0;
334 +    electrostaticScale_[1] = fopts.getelectrostatic12scale();
335 +    electrostaticScale_[2] = fopts.getelectrostatic13scale();
336 +    electrostaticScale_[3] = fopts.getelectrostatic14scale();    
337 +    
338 +    fDecomp_->distributeInitialData();
339 +
340 +    initialized_ = true;
341 +
342 +  }
343 +
344 +  void ForceManager::calcForces() {
345 +    
346 +    if (!initialized_) initialize();
347 +
348      preCalculation();  
349      shortRangeInteractions();
350      longRangeInteractions();
351 <    postCalculation();
90 <    
351 >    postCalculation();    
352    }
353    
354    void ForceManager::preCalculation() {
# Line 104 | Line 365 | namespace OpenMD {
365      
366      for (mol = info_->beginMolecule(mi); mol != NULL;
367           mol = info_->nextMolecule(mi)) {
368 <      for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
368 >      for(atom = mol->beginAtom(ai); atom != NULL;
369 >          atom = mol->nextAtom(ai)) {
370          atom->zeroForcesAndTorques();
371        }
372 <          
372 >      
373        //change the positions of atoms which belong to the rigidbodies
374        for (rb = mol->beginRigidBody(rbIter); rb != NULL;
375             rb = mol->nextRigidBody(rbIter)) {
376          rb->zeroForcesAndTorques();
377        }        
378 <
378 >      
379        if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
380          for(cg = mol->beginCutoffGroup(ci); cg != NULL;
381              cg = mol->nextCutoffGroup(ci)) {
# Line 122 | Line 384 | namespace OpenMD {
384          }
385        }      
386      }
387 <  
387 >    
388      // Zero out the stress tensor
389      tau *= 0.0;
390      
# Line 176 | Line 438 | namespace OpenMD {
438            dataSet.prev.angle = dataSet.curr.angle = angle;
439            dataSet.prev.potential = dataSet.curr.potential = currBendPot;
440            dataSet.deltaV = 0.0;
441 <          bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend, dataSet));
441 >          bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend,
442 >                                                                  dataSet));
443          }else {
444            i->second.prev.angle = i->second.curr.angle;
445            i->second.prev.potential = i->second.curr.potential;
# Line 247 | Line 510 | namespace OpenMD {
510    
511    void ForceManager::longRangeInteractions() {
512  
250 –    // some of this initial stuff will go away:
513      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
514      DataStorage* config = &(curSnapshot->atomData);
515      DataStorage* cgConfig = &(curSnapshot->cgData);
254 –    RealType* frc = config->getArrayPointer(DataStorage::dslForce);
255 –    RealType* pos = config->getArrayPointer(DataStorage::dslPosition);
256 –    RealType* trq = config->getArrayPointer(DataStorage::dslTorque);
257 –    RealType* A = config->getArrayPointer(DataStorage::dslAmat);
258 –    RealType* electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
259 –    RealType* particlePot = config->getArrayPointer(DataStorage::dslParticlePot);
260 –    RealType* rc;    
516  
517 <    if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
518 <      rc = cgConfig->getArrayPointer(DataStorage::dslPosition);
517 >    //calculate the center of mass of cutoff group
518 >
519 >    SimInfo::MoleculeIterator mi;
520 >    Molecule* mol;
521 >    Molecule::CutoffGroupIterator ci;
522 >    CutoffGroup* cg;
523 >
524 >    if(info_->getNCutoffGroups() > 0){      
525 >      for (mol = info_->beginMolecule(mi); mol != NULL;
526 >           mol = info_->nextMolecule(mi)) {
527 >        for(cg = mol->beginCutoffGroup(ci); cg != NULL;
528 >            cg = mol->nextCutoffGroup(ci)) {
529 >          cerr << "branch1\n";
530 >          cerr << "globind = " << cg->getGlobalIndex() << "\n";
531 >          cg->updateCOM();
532 >        }
533 >      }      
534      } else {
535        // center of mass of the group is the same as position of the atom  
536        // if cutoff group does not exist
537 <      rc = pos;
537 >      cerr << "branch2\n";
538 >      cgConfig->position = config->position;
539      }
269 –    
270 –    //initialize data before passing to fortran
271 –    RealType longRangePotential[LR_POT_TYPES];
272 –    RealType lrPot = 0.0;
273 –    int isError = 0;
540  
541 <    for (int i=0; i<LR_POT_TYPES;i++){
542 <      longRangePotential[i]=0.0; //Initialize array
543 <    }
544 <
545 <    // new stuff starts here:
546 <
547 <    decomp_->distributeData();
548 <
549 <    int cg1, cg2, atom1, atom2;
550 <    Vector3d d_grp, dag;
285 <    RealType rgrpsq, rgrp;
286 <    Vector<RealType, 4> vij;
287 <    Vector3d fij, fg;
288 <    pair<int, int> gtypes;
541 >    fDecomp_->zeroWorkArrays();
542 >    fDecomp_->distributeData();
543 >    
544 >    int cg1, cg2, atom1, atom2, topoDist;
545 >    Vector3d d_grp, dag, d;
546 >    RealType rgrpsq, rgrp, r2, r;
547 >    RealType electroMult, vdwMult;
548 >    RealType vij;
549 >    Vector3d fij, fg, f1;
550 >    tuple3<RealType, RealType, RealType> cuts;
551      RealType rCutSq;
552      bool in_switching_region;
553      RealType sw, dswdr, swderiv;
554 <    vector<int> atomListI, atomListJ, atomList;
554 >    vector<int> atomListColumn, atomListRow, atomListLocal;
555      InteractionData idat;
556      SelfData sdat;
557      RealType mf;
558 +    RealType lrPot;
559 +    RealType vpair;
560 +    potVec longRangePotential(0.0);
561 +    potVec workPot(0.0);
562  
563      int loopStart, loopEnd;
564  
565 +    idat.vdwMult = &vdwMult;
566 +    idat.electroMult = &electroMult;
567 +    idat.pot = &workPot;
568 +    sdat.pot = fDecomp_->getEmbeddingPotential();
569 +    idat.vpair = &vpair;
570 +    idat.f1 = &f1;
571 +    idat.sw = &sw;
572 +    idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
573 +    idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
574 +    
575      loopEnd = PAIR_LOOP;
576      if (info_->requiresPrepair() ) {
577        loopStart = PREPAIR_LOOP;
578      } else {
579        loopStart = PAIR_LOOP;
580      }
581 <
582 <    for (int iLoop = loopStart; iLoop < loopEnd; iLoop++) {
583 <      
581 >  
582 >    for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
583 >    
584        if (iLoop == loopStart) {
585 <        bool update_nlist = decomp_->checkNeighborList();
585 >        bool update_nlist = fDecomp_->checkNeighborList();
586          if (update_nlist)
587 <          neighborList = decomp_->buildNeighborList();
588 <      }
589 <
587 >          neighborList = fDecomp_->buildNeighborList();
588 >      }      
589 >        
590        for (vector<pair<int, int> >::iterator it = neighborList.begin();
591               it != neighborList.end(); ++it) {
592 <        
592 >                
593          cg1 = (*it).first;
594          cg2 = (*it).second;
595 +        
596 +        cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
597  
598 <        gtypes = decomp_->getGroupTypes(cg1, cg2);
321 <        d_grp  = decomp_->getIntergroupVector(cg1, cg2);
598 >        d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
599          curSnapshot->wrapVector(d_grp);        
600          rgrpsq = d_grp.lengthSquare();
324 –        rCutSq = groupCutoffMap[gtypes].first;
601  
602 +        rCutSq = cuts.second;
603 +
604          if (rgrpsq < rCutSq) {
605 <          idat.rcut = groupCutoffMap[gtypes].second;
605 >          idat.rcut = &cuts.first;
606            if (iLoop == PAIR_LOOP) {
607 <            vij *= 0.0;
607 >            vij = 0.0;
608              fij = V3Zero;
609            }
610            
611 <          in_switching_region = swfun_->getSwitch(rgrpsq, idat.sw, dswdr, rgrp);              
612 <          atomListI = decomp_->getAtomsInGroupI(cg1);
613 <          atomListJ = decomp_->getAtomsInGroupJ(cg2);
611 >          in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
612 >                                                     rgrp);
613 >              
614 >          atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
615 >          atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
616  
617 <          for (vector<int>::iterator ia = atomListI.begin();
618 <               ia != atomListI.end(); ++ia) {            
617 >          for (vector<int>::iterator ia = atomListRow.begin();
618 >               ia != atomListRow.end(); ++ia) {            
619              atom1 = (*ia);
620              
621 <            for (vector<int>::iterator jb = atomListJ.begin();
622 <                 jb != atomListJ.end(); ++jb) {              
621 >            for (vector<int>::iterator jb = atomListColumn.begin();
622 >                 jb != atomListColumn.end(); ++jb) {              
623                atom2 = (*jb);
344 –              
345 –              if (!decomp_->skipAtomPair(atom1, atom2)) {
346 –                
347 –                idat = decomp_->fillInteractionData(atom1, atom2);
624  
625 <                if (atomListI.size() == 1 && atomListJ.size() == 1) {
626 <                  idat.d = d_grp;
627 <                  idat.r2 = rgrpsq;
625 >              if (!fDecomp_->skipAtomPair(atom1, atom2)) {
626 >                vpair = 0.0;
627 >                workPot = 0.0;
628 >                f1 = V3Zero;
629 >
630 >                fDecomp_->fillInteractionData(idat, atom1, atom2);
631 >                
632 >                topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
633 >                vdwMult = vdwScale_[topoDist];
634 >                electroMult = electrostaticScale_[topoDist];
635 >
636 >                if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
637 >                  idat.d = &d_grp;
638 >                  idat.r2 = &rgrpsq;
639 >                  cerr << "dgrp = " << d_grp << "\n";
640                  } else {
641 <                  idat.d = decomp_->getInteratomicVector(atom1, atom2);
642 <                  curSnapshot->wrapVector(idat.d);
643 <                  idat.r2 = idat.d.lengthSquare();
641 >                  d = fDecomp_->getInteratomicVector(atom1, atom2);
642 >                  curSnapshot->wrapVector( d );
643 >                  r2 = d.lengthSquare();
644 >                  cerr << "datm = " << d<< "\n";
645 >                  idat.d = &d;
646 >                  idat.r2 = &r2;
647                  }
648                  
649 <                idat.rij = sqrt(idat.r2);
649 >                cerr << "idat.d = " << *(idat.d) << "\n";
650 >                r = sqrt( *(idat.r2) );
651 >                idat.rij = &r;
652                
653                  if (iLoop == PREPAIR_LOOP) {
654                    interactionMan_->doPrePair(idat);
655                  } else {
656                    interactionMan_->doPair(idat);
657 <                  vij += idat.vpair;
658 <                  fij += idat.f1;
659 <                  tau -= outProduct(idat.d, idat.f1);
657 >                  fDecomp_->unpackInteractionData(idat, atom1, atom2);
658 >
659 >                  cerr << "d = " << *(idat.d) << "\tv=" << vpair << "\tf=" << f1 << "\n";
660 >                  vij += vpair;
661 >                  fij += f1;
662 >                  tau -= outProduct( *(idat.d), f1);
663                  }
664                }
665              }
# Line 373 | Line 669 | namespace OpenMD {
669              if (in_switching_region) {
670                swderiv = vij * dswdr / rgrp;
671                fg = swderiv * d_grp;
376 –
672                fij += fg;
673  
674 <              if (atomListI.size() == 1 && atomListJ.size() == 1) {
675 <                tau -= outProduct(idat.d, fg);
674 >              if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
675 >                tau -= outProduct( *(idat.d), fg);
676                }
677            
678 <              for (vector<int>::iterator ia = atomListI.begin();
679 <                   ia != atomListI.end(); ++ia) {            
678 >              for (vector<int>::iterator ia = atomListRow.begin();
679 >                   ia != atomListRow.end(); ++ia) {            
680                  atom1 = (*ia);                
681 <                mf = decomp_->getMfactI(atom1);
681 >                mf = fDecomp_->getMassFactorRow(atom1);
682                  // fg is the force on atom ia due to cutoff group's
683                  // presence in switching region
684                  fg = swderiv * d_grp * mf;
685 <                decomp_->addForceToAtomI(atom1, fg);
685 >                fDecomp_->addForceToAtomRow(atom1, fg);
686  
687 <                if (atomListI.size() > 1) {
687 >                if (atomListRow.size() > 1) {
688                    if (info_->usesAtomicVirial()) {
689                      // find the distance between the atom
690                      // and the center of the cutoff group:
691 <                    dag = decomp_->getAtomToGroupVectorI(atom1, cg1);
691 >                    dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1);
692                      tau -= outProduct(dag, fg);
693                    }
694                  }
695                }
696 <              for (vector<int>::iterator jb = atomListJ.begin();
697 <                   jb != atomListJ.end(); ++jb) {              
696 >              for (vector<int>::iterator jb = atomListColumn.begin();
697 >                   jb != atomListColumn.end(); ++jb) {              
698                  atom2 = (*jb);
699 <                mf = decomp_->getMfactJ(atom2);
699 >                mf = fDecomp_->getMassFactorColumn(atom2);
700                  // fg is the force on atom jb due to cutoff group's
701                  // presence in switching region
702                  fg = -swderiv * d_grp * mf;
703 <                decomp_->addForceToAtomJ(atom2, fg);
703 >                fDecomp_->addForceToAtomColumn(atom2, fg);
704  
705 <                if (atomListJ.size() > 1) {
705 >                if (atomListColumn.size() > 1) {
706                    if (info_->usesAtomicVirial()) {
707                      // find the distance between the atom
708                      // and the center of the cutoff group:
709 <                    dag = decomp_->getAtomToGroupVectorJ(atom2, cg2);
709 >                    dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2);
710                      tau -= outProduct(dag, fg);
711                    }
712                  }
# Line 425 | Line 720 | namespace OpenMD {
720        }
721  
722        if (iLoop == PREPAIR_LOOP) {
723 <        if (info_->requiresPrepair()) {            
724 <          decomp_->collectIntermediateData();
725 <          atomList = decomp_->getAtomList();
726 <          for (vector<int>::iterator ia = atomList.begin();
727 <               ia != atomList.end(); ++ia) {              
728 <            atom1 = (*ia);            
434 <            sdat = decomp_->fillSelfData(atom1);
723 >        if (info_->requiresPrepair()) {
724 >
725 >          fDecomp_->collectIntermediateData();
726 >
727 >          for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
728 >            fDecomp_->fillSelfData(sdat, atom1);
729              interactionMan_->doPreForce(sdat);
730            }
731 <          decomp_->distributeIntermediateData();        
731 >
732 >          fDecomp_->distributeIntermediateData();
733 >
734          }
735        }
736  
737      }
738      
739 <    decomp_->collectData();
740 <    
741 <    if (info_->requiresSkipCorrection() || info_->requiresSelfCorrection()) {
446 <      atomList = decomp_->getAtomList();
447 <      for (vector<int>::iterator ia = atomList.begin();
448 <           ia != atomList.end(); ++ia) {              
449 <        atom1 = (*ia);    
739 >    fDecomp_->collectData();
740 >        
741 >    if (info_->requiresSelfCorrection()) {
742  
743 <        if (info_->requiresSkipCorrection()) {
744 <          vector<int> skipList = decomp_->getSkipsForAtom(atom1);
745 <          for (vector<int>::iterator jb = skipList.begin();
454 <               jb != skipList.end(); ++jb) {              
455 <            atom2 = (*jb);
456 <            idat = decomp_->fillSkipData(atom1, atom2);
457 <            interactionMan_->doSkipCorrection(idat);
458 <          }
459 <        }
460 <          
461 <        if (info_->requiresSelfCorrection()) {
462 <          sdat = decomp_->fillSelfData(atom1);
463 <          interactionMan_->doSelfCorrection(sdat);
743 >      for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {          
744 >        fDecomp_->fillSelfData(sdat, atom1);
745 >        interactionMan_->doSelfCorrection(sdat);
746        }
465 –      
466 –      
467 –    }
747  
469 –    for (int i=0; i<LR_POT_TYPES;i++){
470 –      lrPot += longRangePotential[i]; //Quick hack
748      }
749 <        
749 >
750 >    longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
751 >      *(fDecomp_->getPairwisePotential());
752 >
753 >    lrPot = longRangePotential.sum();
754 >
755      //store the tau and long range potential    
756      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
757 <    curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
758 <    curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
757 >    curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY];
758 >    curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_FAMILY];
759    }
760  
761    

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