# | Line 84 | Line 84 | namespace oopse { | |
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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), | |
# | Line 290 | Line 290 | namespace oopse { | |
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 |
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