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replace tabs and remove trailing whitespace in lib folder with updated script

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This commit is contained in:
Axel Kohlmeyer
2021-08-22 20:45:24 -04:00
parent 30821b37e5
commit 92b5b159e5
311 changed files with 9176 additions and 9176 deletions
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18
lib/atc/MoleculeSet.cpp
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@ -20,7 +20,7 @@ namespace ATC {
// Class MoleculeSet
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
// Constructor
//--------------------------------------------------------
@ -82,24 +82,24 @@ namespace ATC {
lammps_->int_allmin(&lo,&globalLo);
lammps_->int_allmax(&hi,&globalHi);
if (globalLo == lammps_->natoms()) throw ATC_Error("MoleculeSet:initialize - no molecules correspond to the group");
// molmap = vector of length nlen
// set to 1 for IDs that appear in group across all procs, else 0
int nlen = globalHi-globalLo+1;
int * localCount = new int[nlen];
for (i = 0; i < nlen; i++) localCount[i] = 0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupBit_)
localCount[molecule[i]-globalLo]++;
int * globalCount = new int[nlen];
lammps_->int_allsum(localCount,globalCount,nlen);
// nmolecules = # of non-zero IDs in molmap
// molmap[i] = index of molecule, skipping molecules not in group with -1
nMoleculesTotal_ = 0;
for (i = 0; i < nlen; i++)
if (globalCount[i]) nMoleculesTotal_++;
@ -209,7 +209,7 @@ namespace ATC {
lammps_->forward_comm_fix();
int * numBond = lammps_->num_bond();
int ** bondAtom = lammps_->bond_atom();
// add in real atoms for molecules
int *molecule = lammps_->atom_to_molecule();
const int *mask = lammps_->atom_mask();
@ -217,7 +217,7 @@ namespace ATC {
_atomFound_.resize(atc_->nproc_ghost());
_atomFound_ = false;
int nmol = 0;
for (int i = 0; i < nlocal; i++) {
queue<int> myQueue;
if ((mask[i] & groupBit_) && !_atomFound_(i)) {
@ -245,7 +245,7 @@ namespace ATC {
}
nmol++;
moleculeToAtoms_.insert(pair<int,set<int> >(molecule[i],myAtoms));
}
}
}
// set local molecule order
MoleculeSet::set_local_molecules_to_atoms();