58 |
|
else{ |
59 |
|
sprintf( painCave.errMsg, |
60 |
|
"ZConstraint Warning: unknown force substraction policy, " |
61 |
< |
"average force substraction policy is used\n"); |
61 |
> |
"PolicyByMass is used\n"); |
62 |
|
painCave.isFatal = 0; |
63 |
|
simError(); |
64 |
+ |
forcePolicy = (ForceSubstractionPolicy*) new PolicyByMass(this); |
65 |
|
} |
66 |
|
} |
67 |
|
} |
250 |
|
(*parameters)[i].zPos = COM[whichDirection]; |
251 |
|
|
252 |
|
sprintf( painCave.errMsg, |
253 |
< |
"ZConstraint warningr: Does not specify zpos for z-constraint molecule " |
253 |
> |
"ZConstraint warning: Does not specify zpos for z-constraint molecule " |
254 |
|
"initial z coornidate will be used \n"); |
255 |
|
painCave.isFatal = 0; |
256 |
|
simError(); |
579 |
|
//do zconstraint force; |
580 |
|
if (haveFixedZMols()) |
581 |
|
this->doZconstraintForce(); |
582 |
< |
|
582 |
> |
|
583 |
|
//use harmonical poteintial to move the molecules to the specified positions |
584 |
|
if (haveMovingZMols()) |
585 |
|
this->doHarmonic(); |
613 |
|
#ifdef IS_MPI |
614 |
|
} |
615 |
|
#endif |
615 |
– |
|
616 |
|
} |
617 |
|
|
618 |
|
|
802 |
|
double COM[3]; |
803 |
|
double force[3]; |
804 |
|
|
805 |
– |
|
806 |
– |
|
805 |
|
//constrain the molecules which do not reach the specified positions |
806 |
|
|
807 |
|
//Zero Out the force of z-contrained molecules |
864 |
|
|
865 |
|
// cout << "after zero out z-constraint force on fixed z-constraint molecuels " |
866 |
|
// << "total force is " << calcTotalForce() << endl; |
869 |
– |
|
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 |
867 |
|
|
868 |
|
force[0]= 0; |
869 |
|
force[1]= 0; |