279 |
|
zPos.push_back((*parameters)[searchResult].zPos); |
280 |
|
// cout << "index: "<< (*parameters)[searchResult].zconsIndex |
281 |
|
// <<"\tzPos = " << (*parameters)[searchResult].zPos << endl; |
282 |
– |
kz.push_back((*parameters)[searchResult]. kRatio * zForceConst); |
282 |
|
|
283 |
+ |
kz.push_back((*parameters)[searchResult]. kRatio * zForceConst); |
284 |
|
molecules[i].getCOM(COM); |
285 |
|
} |
286 |
|
else |
394 |
|
zconsMols.push_back(&molecules[i]); |
395 |
|
zPos.push_back((*parameters)[index].zPos); |
396 |
|
kz.push_back((*parameters)[index].kRatio * zForceConst); |
397 |
– |
|
397 |
|
massOfZConsMols.push_back(molecules[i].getTotalMass()); |
398 |
|
|
399 |
|
molecules[i].getCOM(COM); |
931 |
|
MPI_Allreduce(&totalFZ_local, &totalFZ, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
932 |
|
#endif |
933 |
|
|
934 |
< |
cout << "before substracting harmonic force from moving molecuels " |
935 |
< |
<< "total force is " << calcTotalForce() << endl; |
934 |
> |
//cout << "before substracting harmonic force from moving molecuels " |
935 |
> |
// << "total force is " << calcTotalForce() << endl; |
936 |
|
|
937 |
|
force[0]= 0; |
938 |
|
force[1]= 0; |
950 |
|
} |
951 |
|
} |
952 |
|
|
953 |
< |
cout << "after substracting harmonic force from moving molecuels " |
954 |
< |
<< "total force is " << calcTotalForce() << endl; |
953 |
> |
//cout << "after substracting harmonic force from moving molecuels " |
954 |
> |
// << "total force is " << calcTotalForce() << endl; |
955 |
|
|
956 |
|
} |
957 |
|
|