84 |
|
|
85 |
|
SimInfo::SimInfo(ForceField* ff, Globals* simParams) : |
86 |
|
forceField_(ff), simParams_(simParams), |
87 |
< |
ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
87 |
> |
ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
88 |
|
nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), |
89 |
|
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
90 |
|
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
290 |
|
|
291 |
|
} |
292 |
|
|
293 |
+ |
int SimInfo::getFdf() { |
294 |
+ |
#ifdef IS_MPI |
295 |
+ |
MPI_Allreduce(&fdf_local,&fdf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
296 |
+ |
#else |
297 |
+ |
fdf_ = fdf_local; |
298 |
+ |
#endif |
299 |
+ |
return fdf_; |
300 |
+ |
} |
301 |
+ |
|
302 |
|
void SimInfo::calcNdfRaw() { |
303 |
|
int ndfRaw_local; |
304 |
|
|