Merge branch 'neigh-identical-check' into couple-simple

# Conflicts:
#	src/create_bonds.cpp
#	src/delete_atoms.cpp
This commit is contained in:
Axel Kohlmeyer
2018-01-16 14:09:21 -05:00
3 changed files with 8 additions and 19 deletions

View File

@ -306,12 +306,6 @@ void CreateBonds::many()
nadd_bonds,atom->nbonds);
}
}
// trigger clearing the list of available neighbor list requests
// and a full rebuild of them during the next run setup
// otherwise the request from this command may linger around
neighbor->init();
}
/* ---------------------------------------------------------------------- */
@ -344,7 +338,7 @@ void CreateBonds::single_bond()
bond_atom[m][num_bond[m]] = batom2;
num_bond[m]++;
}
++atom->nbonds;
atom->nbonds++;
if (force->newton_bond) return;
@ -392,7 +386,7 @@ void CreateBonds::single_angle()
angle_atom3[m][num_angle[m]] = aatom3;
num_angle[m]++;
}
++atom->nangles;
atom->nangles++;
if (force->newton_bond) return;
@ -456,7 +450,7 @@ void CreateBonds::single_dihedral()
dihedral_atom4[m][num_dihedral[m]] = datom4;
num_dihedral[m]++;
}
++atom->ndihedrals;
atom->ndihedrals++;
if (force->newton_bond) return;

View File

@ -407,12 +407,6 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
break;
}
}
// trigger clearing the list of available neighbor list requests
// and a full rebuild of them during the next run setup
// otherwise the request from this command may linger around
neighbor->init();
}
/* ----------------------------------------------------------------------

View File

@ -36,7 +36,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
half = 1;
full = 0;
// attribute flags, mutiple can be set to 1
// default is every reneighboring, not occasional
// default is use newton_pair setting in force
@ -69,7 +69,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
cutoff = 0.0;
// skip info, default is no skipping
skip = 0;
iskip = NULL;
ijskip = NULL;
@ -123,7 +123,7 @@ int NeighRequest::identical(NeighRequest *other)
// only compare settings made by requestors
// not settings made later by Neighbor class
if (pair != other->pair) same = 0;
if (fix != other->fix) same = 0;
if (compute != other->compute) same = 0;
@ -152,7 +152,8 @@ int NeighRequest::identical(NeighRequest *other)
if (cutoff != other->cutoff) same = 0;
if (skip != other->skip) same = 0;
if (skip) same = same_skip(other);
if (same && skip && other->skip) same = same_skip(other);
if (skip && other->skip) same = same_skip(other);
return same;
}