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); |
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"; |
539 |
> |
// std::cerr << "\n" |
540 |
> |
// << "*******************************************\n" |
541 |
> |
// << " about to call zeroOutVel()\n" |
542 |
> |
// << "*******************************************\n" |
543 |
> |
// << "\n"; |
544 |
|
#ifdef IS_MPI |
545 |
|
} |
546 |
|
#endif |
549 |
|
#ifdef IS_MPI |
550 |
|
if(worldRank == 0){ |
551 |
|
#endif |
552 |
< |
std::cerr << "\n" |
553 |
< |
<< "*******************************************\n" |
554 |
< |
<< " finished zeroOutVel()\n" |
555 |
< |
<< "*******************************************\n" |
556 |
< |
<< "\n"; |
552 |
> |
// std::cerr << "\n" |
553 |
> |
// << "*******************************************\n" |
554 |
> |
// << " finished zeroOutVel()\n" |
555 |
> |
// << "*******************************************\n" |
556 |
> |
// << "\n"; |
557 |
|
#ifdef IS_MPI |
558 |
|
} |
559 |
|
#endif |
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; |
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 |
|
#ifdef IS_MPI |
575 |
|
} |
608 |
|
#ifdef IS_MPI |
609 |
|
if(worldRank == 0){ |
610 |
|
#endif |
611 |
< |
cout << "after calcForce, the COMVel of system is " << zSysCOMVel <<endl; |
611 |
> |
// cout << "after calcForce, the COMVel of system is " << zSysCOMVel <<endl; |
612 |
|
#ifdef IS_MPI |
613 |
|
} |
614 |
|
#endif |
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 |
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 |
942 |
|
|
943 |
|
if (states[i] == zcsMoving){ |
944 |
|
zconsMols[i]->getCOM(COM); |
945 |
< |
cout << "Moving Molecule\tindex: " << indexOfZConsMols[i] |
946 |
< |
<< "\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 |
|
|
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"; |
1210 |
> |
// std::cerr << "\n" |
1211 |
> |
// << "*******************************************\n" |
1212 |
> |
// << " fiished Policy by numbr()\n" |
1213 |
> |
// << "*******************************************\n" |
1214 |
> |
// << "\n"; |
1215 |
|
#ifdef IS_MPI |
1216 |
|
} |
1217 |
|
#endif |