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root/group/branches/no-template-branch/OOPSE/libmdtools/ZConstraint.cpp
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Comparing trunk/OOPSE/libmdtools/ZConstraint.cpp (file contents):
Revision 701 by tim, Wed Aug 20 14:34:04 2003 UTC vs.
Revision 723 by mmeineke, Tue Aug 26 20:12:51 2003 UTC

# Line 276 | Line 276 | template<typename T> ZConstraint<T>::ZConstraint(SimIn
276        massOfZConsMols.push_back(molecules[i].getTotalMass());  
277  
278        zPos.push_back((*parameters)[searchResult].zPos);
279 <      cout << "index: "<< (*parameters)[searchResult].zconsIndex
280 <             <<"\tzPos = " << (*parameters)[searchResult].zPos << endl;
279 > //       cout << "index: "<< (*parameters)[searchResult].zconsIndex
280 > //              <<"\tzPos = " << (*parameters)[searchResult].zPos << endl;
281        kz.push_back((*parameters)[searchResult]. kRatio * zForceConst);
282        
283        molecules[i].getCOM(COM);
# Line 509 | Line 509 | template<typename T> void ZConstraint<T>::integrate(){
509    //zero out the velocities of center of mass of unconstrained molecules
510    //and the velocities of center of mass of every single z-constrained molecueles
511    zeroOutVel();
512 +
513 +  curZconsTime = zconsTime + info->getTime();
514    
515    T::integrate();
516  
# Line 525 | Line 527 | template<typename T> void ZConstraint<T>::calcForce(in
527    double zsys;
528    double COM[3];
529    double force[3];
530 +  double zSysCOMVel;
531  
532    T::calcForce(calcPot, calcStress);
533  
534    if (checkZConsState()){
535 +    
536 + #ifdef IS_MPI
537 +    if(worldRank == 0){
538 + #endif
539 + //       std::cerr << "\n"
540 + //              << "*******************************************\n"
541 + //              << " about to call zeroOutVel()\n"
542 + //              << "*******************************************\n"
543 + //              << "\n";
544 + #ifdef IS_MPI
545 +    }
546 + #endif
547      zeroOutVel();
548 <   forcePolicy->update();
548 >
549 > #ifdef IS_MPI
550 >    if(worldRank == 0){
551 > #endif
552 > //       std::cerr << "\n"
553 > //              << "*******************************************\n"
554 > //              << " finished zeroOutVel()\n"
555 > //              << "*******************************************\n"
556 > //              << "\n";
557 > #ifdef IS_MPI
558 >    }
559 > #endif
560 >    
561 >    forcePolicy->update();
562    }  
563 +  
564    zsys = calcZSys();
565 <  cout << "---------------------------------------------------------------------" <<endl;
566 <  cout << "current time: " << info->getTime() << endl;
567 <  cout << "center of mass at z: " << zsys << endl;    
568 <  //cout << "before calcForce, the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl;
569 <  cout << "before calcForce, the COMVel of system is " << calcSysCOMVel() <<endl;
565 >  zSysCOMVel = calcSysCOMVel();
566 > #ifdef IS_MPI
567 >  if(worldRank == 0){
568 > #endif
569 > //     cout << "---------------------------------------------------------------------" <<endl;
570 > //     cout << "current time: " << info->getTime() << endl;
571 > //     cout << "center of mass at z: " << zsys << endl;    
572 > //     cout << "before calcForce, the COMVel of system is " << zSysCOMVel <<endl;
573  
574 <  //cout <<  "before doZConstraintForce, totalForce is " << calcTotalForce() << endl;
574 > #ifdef IS_MPI
575 >  }
576 > #endif
577  
578    //do zconstraint force;
579    if (haveFixedZMols())
# Line 549 | Line 583 | template<typename T> void ZConstraint<T>::calcForce(in
583    if (haveMovingZMols())
584      this->doHarmonic();
585  
552 –  //cout <<  "after doHarmonic, totalForce is " << calcTotalForce() << endl;
553 –
586    //write out forces and current positions of z-constraint molecules
587    if(info->getTime() >= curZconsTime){    
588     for(int i = 0; i < zconsMols.size(); i++){
# Line 571 | Line 603 | template<typename T> void ZConstraint<T>::calcForce(in
603      fzOut->writeFZ(info->getTime(), zconsMols.size(), indexOfZConsMols, fz, curZPos);
604     curZconsTime += zconsTime;
605    }
606 <  
607 <  //cout << "after calcForce, the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl;
608 <  cout << "after calcForce, the COMVel of system is " << calcSysCOMVel() <<endl;
606 >
607 >  zSysCOMVel = calcSysCOMVel();  
608 > #ifdef IS_MPI
609 >  if(worldRank == 0){
610 > #endif
611 > //    cout << "after calcForce, the COMVel of system is " << zSysCOMVel <<endl;
612 > #ifdef IS_MPI
613 >  }
614 > #endif
615 >
616   }
617  
618  
# Line 669 | Line 708 | template<typename T> void ZConstraint<T>::zeroOutVel()
708   #ifdef IS_MPI
709    if(worldRank == 0){
710   #endif
711 <    cout << "before resetting the COMVel of sytem is " << zSysCOMVel << endl;  
711 > //     cout << "before resetting the COMVel of sytem is " << zSysCOMVel << endl;  
712   #ifdef IS_MPI
713    }
714   #endif
# Line 743 | Line 782 | template<typename T> void ZConstraint<T>::zeroOutVel()
782   #ifdef IS_MPI
783    if(worldRank == 0){
784   #endif
785 <    cout << "after resetting the COMVel of moving molecules is " << zSysCOMVel << endl;  
785 > //     cout << "after resetting the COMVel of moving molecules is " << zSysCOMVel << endl;  
786   #ifdef IS_MPI
787    }
788   #endif
# Line 786 | Line 825 | template<typename T> void ZConstraint<T>::doZconstrain
825        }
826        totalFZ_local += fz[i];
827  
828 <      cout << "Fixed Molecule --\tindex: " << indexOfZConsMols[i]
829 <             <<"\tcurrent zpos: " << COM[whichDirection]
830 <             << "\tcurrent fz: " <<fz[i] << endl;
828 > //       cout << "Fixed Molecule\tindex: " << indexOfZConsMols[i]
829 > //              <<"\tcurrent zpos: " << COM[whichDirection]
830 > //              << "\tcurrent fz: " <<fz[i] << endl;
831  
832      }
833      
# Line 824 | Line 863 | template<typename T> void ZConstraint<T>::doZconstrain
863    
864    }
865  
866 <  //cout << "after zero out z-constraint force on fixed z-constraint molecuels "
867 <  //       << "total force is " << calcTotalForce() << endl;
866 > //   cout << "after zero out z-constraint force on fixed z-constraint molecuels "
867 > //        << "total force is " << calcTotalForce() << endl;
868  
869    //calculate the number of atoms of moving z-constrained molecules
870    int nMovingZAtoms_local;
# Line 903 | Line 942 | template<typename T> void ZConstraint<T>::doHarmonic()
942  
943      if (states[i] == zcsMoving){
944        zconsMols[i]->getCOM(COM);
945 <      cout << "Moving Molecule --\tindex: " << indexOfZConsMols[i] <<"\tcurrent zpos: " << COM[whichDirection] << endl;
945 > //       cout << "Moving Molecule\tindex: " << indexOfZConsMols[i]
946 > //         << "\tcurrent zpos: " << COM[whichDirection] << endl;
947      
948      diff = COM[whichDirection] -zPos[i];
949      
# Line 983 | Line 1023 | template<typename T> bool ZConstraint<T>::checkZConsSt
1023   #else
1024    MPI_Allreduce(&changed_local, &changed, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD);
1025   #endif
1026 <
1027 <  return changed > 0 ? true : false;
1026 >  
1027 >  return (changed > 0);
1028   }
1029  
1030   template<typename T> bool ZConstraint<T>::haveFixedZMols(){
# Line 1163 | Line 1203 | template<typename T> void ZConstraint<T>::PolicyByNumb
1203    nMovingZAtoms = nMovingZAtoms_local;
1204   #endif
1205    totNumOfMovingAtoms = nMovingZAtoms + zconsIntegrator->totNumOfUnconsAtoms;
1206 +
1207 + #ifdef IS_MPI
1208 +  if(worldRank == 0){
1209 + #endif
1210 + //    std::cerr << "\n"
1211 + //            << "*******************************************\n"
1212 + //            << " fiished Policy by numbr()\n"
1213 + //            << "*******************************************\n"
1214 + //            << "\n";
1215 + #ifdef IS_MPI
1216 +  }
1217 + #endif
1218   }
1219  
1220   template<typename T>double ZConstraint<T>::PolicyByNumber::getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce){

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