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root/group/trunk/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 702 by tim, Wed Aug 20 14:50:32 2003 UTC

# Line 525 | Line 525 | template<typename T> void ZConstraint<T>::calcForce(in
525    double zsys;
526    double COM[3];
527    double force[3];
528 +  double zSysCOMVel;
529  
530    T::calcForce(calcPot, calcStress);
531  
# Line 532 | Line 533 | template<typename T> void ZConstraint<T>::calcForce(in
533      zeroOutVel();
534     forcePolicy->update();
535    }  
536 +
537    zsys = calcZSys();
538 <  cout << "---------------------------------------------------------------------" <<endl;
539 <  cout << "current time: " << info->getTime() << endl;
540 <  cout << "center of mass at z: " << zsys << endl;    
541 <  //cout << "before calcForce, the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl;
542 <  cout << "before calcForce, the COMVel of system is " << calcSysCOMVel() <<endl;
538 >  zSysCOMVel = calcSysCOMVel();
539 > #ifdef IS_MPI
540 >  if(worldRank == 0){
541 > #endif
542 >    cout << "---------------------------------------------------------------------" <<endl;
543 >    cout << "current time: " << info->getTime() << endl;
544 >    cout << "center of mass at z: " << zsys << endl;    
545 >    cout << "before calcForce, the COMVel of system is " << zSysCOMVel <<endl;
546  
547 <  //cout <<  "before doZConstraintForce, totalForce is " << calcTotalForce() << endl;
547 > #ifdef IS_MPI
548 >  }
549 > #endif
550  
551    //do zconstraint force;
552    if (haveFixedZMols())
# Line 549 | Line 556 | template<typename T> void ZConstraint<T>::calcForce(in
556    if (haveMovingZMols())
557      this->doHarmonic();
558  
552 –  //cout <<  "after doHarmonic, totalForce is " << calcTotalForce() << endl;
553 –
559    //write out forces and current positions of z-constraint molecules
560    if(info->getTime() >= curZconsTime){    
561     for(int i = 0; i < zconsMols.size(); i++){
# Line 571 | Line 576 | template<typename T> void ZConstraint<T>::calcForce(in
576      fzOut->writeFZ(info->getTime(), zconsMols.size(), indexOfZConsMols, fz, curZPos);
577     curZconsTime += zconsTime;
578    }
579 <  
580 <  //cout << "after calcForce, the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl;
581 <  cout << "after calcForce, the COMVel of system is " << calcSysCOMVel() <<endl;
579 >
580 >  zSysCOMVel = calcSysCOMVel();  
581 > #ifdef IS_MPI
582 >  if(worldRank == 0){
583 > #endif
584 >    cout << "after calcForce, the COMVel of system is " << zSysCOMVel <<endl;
585 > #ifdef IS_MPI
586 >  }
587 > #endif
588 >
589   }
590  
591  
# Line 786 | Line 798 | template<typename T> void ZConstraint<T>::doZconstrain
798        }
799        totalFZ_local += fz[i];
800  
801 <      cout << "Fixed Molecule --\tindex: " << indexOfZConsMols[i]
801 >      cout << "Fixed Molecule\tindex: " << indexOfZConsMols[i]
802               <<"\tcurrent zpos: " << COM[whichDirection]
803               << "\tcurrent fz: " <<fz[i] << endl;
804  
# Line 903 | Line 915 | template<typename T> void ZConstraint<T>::doHarmonic()
915  
916      if (states[i] == zcsMoving){
917        zconsMols[i]->getCOM(COM);
918 <      cout << "Moving Molecule --\tindex: " << indexOfZConsMols[i] <<"\tcurrent zpos: " << COM[whichDirection] << endl;
918 >      cout << "Moving Molecule\tindex: " << indexOfZConsMols[i] <<"\tcurrent zpos: " << COM[whichDirection] << endl;
919      
920      diff = COM[whichDirection] -zPos[i];
921      

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