| 491 |
|
|
| 492 |
|
template<typename T> void ZConstraint<T>::resetZ() |
| 493 |
|
{ |
| 494 |
+ |
|
| 495 |
+ |
double pos[3]; |
| 496 |
|
double deltaZ; |
| 497 |
|
double mzOfZCons; //total sum of m*z of z-constrain molecules |
| 498 |
|
double mzOfUncons; //total sum of m*z of unconstrain molecuels; |
| 536 |
|
//update z coordinate |
| 537 |
|
zconsAtoms = zconsMols[i]->getMyAtoms(); |
| 538 |
|
for(int j =0; j < zconsMols[i]->getNAtoms(); j++){ |
| 539 |
< |
zconsAtoms[j]->setZ(zconsAtoms[j]->getZ() + deltaZ); |
| 539 |
> |
zconsAtoms[j]->getPos(pos); |
| 540 |
> |
pos[2] += deltaZ; |
| 541 |
> |
zconsAtoms[j]->setPos(pos); |
| 542 |
|
} |
| 543 |
|
|
| 544 |
|
//calculate z constrain force |
