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root/OpenMD/branches/development/src/brains/SimInfo.cpp
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Comparing branches/development/src/brains/SimInfo.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1725 by gezelter, Sat May 26 18:13:43 2012 UTC

# Line 59 | Line 59
59   #include "utils/simError.h"
60   #include "selection/SelectionManager.hpp"
61   #include "io/ForceFieldOptions.hpp"
62 < #include "UseTheForce/ForceField.hpp"
62 > #include "brains/ForceField.hpp"
63   #include "nonbonded/SwitchingFunction.hpp"
64   #ifdef IS_MPI
65   #include <mpi.h>
# Line 72 | Line 72 | namespace OpenMD {
72      forceField_(ff), simParams_(simParams),
73      ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
74      nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
75 <    nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
75 >    nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), nGlobalFluctuatingCharges_(0),
76      nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nInversions_(0),
77      nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
78 <    nConstraints_(0), sman_(NULL), topologyDone_(false),
78 >    nConstraints_(0), nFluctuatingCharges_(0), sman_(NULL), topologyDone_(false),
79      calcBoxDipole_(false), useAtomicVirial_(true) {    
80      
81      MoleculeStamp* molStamp;
# Line 225 | Line 225 | namespace OpenMD {
225  
226  
227    void SimInfo::calcNdf() {
228 <    int ndf_local;
228 >    int ndf_local, nfq_local;
229      MoleculeIterator i;
230      vector<StuntDouble*>::iterator j;
231 +    vector<Atom*>::iterator k;
232 +
233      Molecule* mol;
234      StuntDouble* integrableObject;
235 +    Atom* atom;
236  
237      ndf_local = 0;
238 +    nfq_local = 0;
239      
240      for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
241        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
# Line 246 | Line 250 | namespace OpenMD {
250              ndf_local += 3;
251            }
252          }
249 –            
253        }
254 +      for (atom = mol->beginFluctuatingCharge(k); atom != NULL;
255 +           atom = mol->nextFluctuatingCharge(k)) {
256 +        if (atom->isFluctuatingCharge()) {
257 +          nfq_local++;
258 +        }
259 +      }
260      }
261      
262      // n_constraints is local, so subtract them on each processor
# Line 255 | Line 264 | namespace OpenMD {
264  
265   #ifdef IS_MPI
266      MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
267 +    MPI_Allreduce(&nfq_local,&nGlobalFluctuatingCharges_,1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
268   #else
269      ndf_ = ndf_local;
270 +    nGlobalFluctuatingCharges_ = nfq_local;
271   #endif
272  
273      // nZconstraints_ is global, as are the 3 COM translations for the
# Line 780 | Line 791 | namespace OpenMD {
791      int usesElectrostatic = 0;
792      int usesMetallic = 0;
793      int usesDirectional = 0;
794 +    int usesFluctuatingCharges =  0;
795      //loop over all of the atom types
796      for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
797        usesElectrostatic |= (*i)->isElectrostatic();
798        usesMetallic |= (*i)->isMetal();
799        usesDirectional |= (*i)->isDirectional();
800 +      usesFluctuatingCharges |= (*i)->isFluctuatingCharge();
801      }
802      
803   #ifdef IS_MPI    
# Line 797 | Line 810 | namespace OpenMD {
810      
811      temp = usesElectrostatic;
812      MPI_Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
813 +
814 +    temp = usesFluctuatingCharges;
815 +    MPI_Allreduce(&temp, &usesFluctuatingCharges_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
816   #else
817  
818      usesDirectionalAtoms_ = usesDirectional;
819      usesMetallicAtoms_ = usesMetallic;
820      usesElectrostaticAtoms_ = usesElectrostatic;
821 +    usesFluctuatingCharges_ = usesFluctuatingCharges;
822  
823   #endif
824      
# Line 1194 | Line 1211 | namespace OpenMD {
1211      
1212      det = intTensor.determinant();
1213      sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1214 <    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det);
1214 >    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,geomCnst)*sqrt(det);
1215      return;
1216    }
1217  
# Line 1210 | Line 1227 | namespace OpenMD {
1227      
1228      detI = intTensor.determinant();
1229      sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1230 <    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI);
1230 >    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,geomCnst)*sqrt(detI);
1231      return;
1232    }
1233   /*

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