tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Replacing molecular enumeration

Browse Source
This commit is contained in:
Joel Clemmer
2020-10-05 16:09:50 -06:00
parent b1b014aed3
commit e125d464d1
1 changed files with 2 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/npair_full_bytype.cpp
View File

@ -57,7 +57,7 @@ void NPairFullBytype::build(NeighList *list)
int *molindex = atom->molindex;
int *molatom = atom->molatom;
Molecule **onemols = atom->avec->onemols;
if (molecular == 2) moltemplate = 1;
if (molecular == Atom::TEMPLATE) moltemplate = 1;
else moltemplate = 0;
int *ilist = list->ilist;
@ -113,7 +113,7 @@ void NPairFullBytype::build(NeighList *list)
rsq = delx*delx + dely*dely + delz*delz;
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular) {
if (molecular != Atom::ATOMIC) {
if (!moltemplate)
which = find_special(special[i],nspecial[i],tag[j]);
else if (imol >= 0)