| 578 |
|
//do zconstraint force; |
| 579 |
|
if (haveFixedZMols()) |
| 580 |
|
this->doZconstraintForce(); |
| 581 |
< |
|
| 581 |
> |
|
| 582 |
|
//use harmonical poteintial to move the molecules to the specified positions |
| 583 |
|
if (haveMovingZMols()) |
| 584 |
|
this->doHarmonic(); |
| 612 |
|
#ifdef IS_MPI |
| 613 |
|
} |
| 614 |
|
#endif |
| 615 |
– |
|
| 615 |
|
} |
| 616 |
|
|
| 617 |
|
|
| 800 |
|
double COMvel[3]; |
| 801 |
|
double COM[3]; |
| 802 |
|
double force[3]; |
| 804 |
– |
|
| 805 |
– |
|
| 803 |
|
|
| 804 |
|
//constrain the molecules which do not reach the specified positions |
| 805 |
|
|
| 864 |
|
// cout << "after zero out z-constraint force on fixed z-constraint molecuels " |
| 865 |
|
// << "total force is " << calcTotalForce() << endl; |
| 866 |
|
|
| 870 |
– |
//calculate the number of atoms of moving z-constrained molecules |
| 871 |
– |
int nMovingZAtoms_local; |
| 872 |
– |
int nMovingZAtoms; |
| 873 |
– |
|
| 874 |
– |
nMovingZAtoms_local = 0; |
| 875 |
– |
for(int i = 0; i < zconsMols.size(); i++) |
| 876 |
– |
if(states[i] == zcsMoving) |
| 877 |
– |
nMovingZAtoms_local += zconsMols[i]->getNAtoms(); |
| 878 |
– |
|
| 879 |
– |
#ifdef IS_MPI |
| 880 |
– |
MPI_Allreduce(&nMovingZAtoms_local, &nMovingZAtoms, 1, |
| 881 |
– |
MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
| 882 |
– |
#else |
| 883 |
– |
nMovingZAtoms = nMovingZAtoms_local; |
| 884 |
– |
#endif |
| 885 |
– |
|
| 867 |
|
force[0]= 0; |
| 868 |
|
force[1]= 0; |
| 869 |
|
force[2]= 0; |
