ICODE-ADC/lammps
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Merge branch 'develop' into dielectric-updates

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This commit is contained in:
Trung Nguyen
2022-04-12 16:33:02 -05:00
committed by GitHub
parent ef53298f7c 2ff8ac0cb2
commit 616349c27b
952 changed files with 23964 additions and 39343 deletions
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22
src/set.cpp
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@ -780,11 +780,10 @@ void Set::set(int keyword)
// loop over selected atoms
AtomVecEllipsoid *avec_ellipsoid =
(AtomVecEllipsoid *) atom->style_match("ellipsoid");
AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line");
AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
AtomVecBody *avec_body = (AtomVecBody *) atom->style_match("body");
auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
@ -1084,17 +1083,16 @@ void Set::setrandom(int keyword)
{
int i;
AtomVecEllipsoid *avec_ellipsoid =
(AtomVecEllipsoid *) atom->style_match("ellipsoid");
AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line");
AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
AtomVecBody *avec_body = (AtomVecBody *) atom->style_match("body");
auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
double **x = atom->x;
int seed = ivalue;
RanPark *ranpark = new RanPark(lmp,1);
RanMars *ranmars = new RanMars(lmp,seed + comm->me);
auto ranpark = new RanPark(lmp,1);
auto ranmars = new RanMars(lmp,seed + comm->me);
// set approx fraction of atom types to newtype