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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 506 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 39 | Line 39
39   * such damages.
40   */
41  
42 < /**
43 <  * @file ForceManager.cpp
44 <  * @author tlin
45 <  * @date 11/09/2004
46 <  * @time 10:39am
47 <  * @version 1.0
48 <  */
42 > /**
43 > * @file ForceManager.cpp
44 > * @author tlin
45 > * @date 11/09/2004
46 > * @time 10:39am
47 > * @version 1.0
48 > */
49  
50   #include "brains/ForceManager.hpp"
51   #include "primitives/Molecule.hpp"
# Line 53 | Line 53 | namespace oopse {
53   #include "utils/simError.h"
54   namespace oopse {
55  
56 < void ForceManager::calcForces(bool needPotential, bool needStress) {
56 >  void ForceManager::calcForces(bool needPotential, bool needStress) {
57  
58      if (!info_->isFortranInitialized()) {
59 <        info_->update();
59 >      info_->update();
60      }
61  
62      preCalculation();
# Line 67 | Line 67 | void ForceManager::calcForces(bool needPotential, bool
67  
68      postCalculation();
69          
70 < }
70 >  }
71  
72 < void ForceManager::preCalculation() {
72 >  void ForceManager::preCalculation() {
73      SimInfo::MoleculeIterator mi;
74      Molecule* mol;
75      Molecule::AtomIterator ai;
# Line 80 | Line 80 | void ForceManager::preCalculation() {
80      // forces are zeroed here, before any are accumulated.
81      // NOTE: do not rezero the forces in Fortran.
82      for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
83 <        for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
84 <            atom->zeroForcesAndTorques();
85 <        }
83 >      for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
84 >        atom->zeroForcesAndTorques();
85 >      }
86          
87 <        //change the positions of atoms which belong to the rigidbodies
88 <        for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
89 <            rb->zeroForcesAndTorques();
90 <        }        
87 >      //change the positions of atoms which belong to the rigidbodies
88 >      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
89 >        rb->zeroForcesAndTorques();
90 >      }        
91      }
92      
93 < }
93 >  }
94  
95 < void ForceManager::calcShortRangeInteraction() {
95 >  void ForceManager::calcShortRangeInteraction() {
96      Molecule* mol;
97      RigidBody* rb;
98      Bond* bond;
# Line 107 | Line 107 | void ForceManager::calcShortRangeInteraction() {
107      //calculate short range interactions    
108      for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
109  
110 <        //change the positions of atoms which belong to the rigidbodies
111 <        for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
112 <            rb->updateAtoms();
113 <        }
110 >      //change the positions of atoms which belong to the rigidbodies
111 >      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
112 >        rb->updateAtoms();
113 >      }
114  
115 <        for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
116 <            bond->calcForce();
117 <        }
115 >      for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
116 >        bond->calcForce();
117 >      }
118  
119 <        for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
120 <            bend->calcForce();
121 <        }
119 >      for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
120 >        bend->calcForce();
121 >      }
122  
123 <        for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
124 <            torsion->calcForce();
125 <        }
123 >      for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
124 >        torsion->calcForce();
125 >      }
126  
127      }
128      
129      double  shortRangePotential = 0.0;
130      for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
131 <        shortRangePotential += mol->getPotential();
131 >      shortRangePotential += mol->getPotential();
132      }
133  
134      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
135      curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
136 < }
136 >  }
137  
138 < void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
138 >  void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
139      Snapshot* curSnapshot;
140      DataStorage* config;
141      double* frc;
# Line 166 | Line 166 | void ForceManager::calcLongRangeInteraction(bool needP
166      
167      if(info_->getNCutoffGroups() > 0){
168  
169 <    for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
169 >      for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
170          for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
171 <            cg->getCOM(com);
172 <            rcGroup.push_back(com);
171 >          cg->getCOM(com);
172 >          rcGroup.push_back(com);
173          }
174 <    }// end for (mol)
174 >      }// end for (mol)
175        
176 <        rc = rcGroup[0].getArrayPointer();
176 >      rc = rcGroup[0].getArrayPointer();
177      } else {
178 <        // center of mass of the group is the same as position of the atom  if cutoff group does not exist
179 <        rc = pos;
178 >      // center of mass of the group is the same as position of the atom  if cutoff group does not exist
179 >      rc = pos;
180      }
181    
182      //initialize data before passing to fortran
# Line 187 | Line 187 | void ForceManager::calcLongRangeInteraction(bool needP
187      int isError = 0;
188  
189      doForceLoop( pos,
190 <            rc,
191 <            A,
192 <            electroFrame,
193 <            frc,
194 <            trq,
195 <            tau.getArrayPointer(),
196 <            &longRangePotential,
197 <            &passedCalcPot,
198 <            &passedCalcStress,
199 <            &isError );
190 >                 rc,
191 >                 A,
192 >                 electroFrame,
193 >                 frc,
194 >                 trq,
195 >                 tau.getArrayPointer(),
196 >                 &longRangePotential,
197 >                 &passedCalcPot,
198 >                 &passedCalcStress,
199 >                 &isError );
200  
201      if( isError ){
202 <        sprintf( painCave.errMsg,
203 <             "Error returned from the fortran force calculation.\n" );
204 <        painCave.isFatal = 1;
205 <        simError();
202 >      sprintf( painCave.errMsg,
203 >               "Error returned from the fortran force calculation.\n" );
204 >      painCave.isFatal = 1;
205 >      simError();
206      }
207  
208      //store the tau and long range potential    
209      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
210      curSnapshot->statData.setTau(tau);
211 < }
211 >  }
212  
213  
214 < void ForceManager::postCalculation() {
214 >  void ForceManager::postCalculation() {
215      SimInfo::MoleculeIterator mi;
216      Molecule* mol;
217      Molecule::RigidBodyIterator rbIter;
# Line 219 | Line 219 | void ForceManager::postCalculation() {
219      
220      // collect the atomic forces onto rigid bodies
221      for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
222 <        for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
223 <            rb->calcForcesAndTorques();
224 <        }
222 >      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
223 >        rb->calcForcesAndTorques();
224 >      }
225      }
226  
227 < }
227 >  }
228  
229   } //end namespace oopse

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