| 525 |
|
#endif |
| 526 |
|
|
| 527 |
|
zsys = (totalMZOfZCons + totalMZOfUncons) /totalMassOfUncons; |
| 528 |
< |
|
| 529 |
< |
cout << "current time: " << info->getTime() <<endl; |
| 528 |
> |
|
| 529 |
|
for(int i = 0; i < zconsMols.size(); i++){ |
| 530 |
|
|
| 531 |
|
zconsMols[i]->getCOM(COM); |
| 532 |
|
|
| 534 |
– |
cout << "global index: " << zconsMols[i]->getGlobalIndex() << "\tZ: " << COM[2] << "\t"; |
| 533 |
|
deltaZ = zsys + refZ[i] - COM[2]; |
| 536 |
– |
cout << "\tdistance: " << COM[2] +deltaZ - zsys; |
| 534 |
|
//update z coordinate |
| 535 |
|
zconsAtoms = zconsMols[i]->getMyAtoms(); |
| 536 |
|
for(int j =0; j < zconsMols[i]->getNAtoms(); j++){ |
| 540 |
|
//calculate z constrain force |
| 541 |
|
fz[i] = massOfZConsMols[i]* deltaZ / dt2; |
| 542 |
|
|
| 546 |
– |
cout << "\tforce: " << fz[i] << endl; |
| 543 |
|
} |
| 544 |
|
|
| 545 |
|
|
