ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

replace some numeric constants in Atom and AtomVec classes with enumerators

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-09-11 18:44:13 -04:00
parent cdd9d693ad
commit 9d0c3bc665
202 changed files with 539 additions and 530 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/atom_vec_hybrid.cpp
View File

@ -121,12 +121,12 @@ void AtomVecHybrid::process_args(int narg, char **arg)
// hybrid settings are MAX or MIN of sub-style settings
// check for both mass_type = 0 and 1, so can warn
molecular = 0;
molecular = Atom::ATOMIC;
maxexchange = 0;
for (int k = 0; k < nstyles; k++) {
if ((styles[k]->molecular == 1 && molecular == 2) ||
(styles[k]->molecular == 2 && molecular == 1))
if ((styles[k]->molecular == Atom::MOLECULAR && molecular == Atom::TEMPLATE) ||
(styles[k]->molecular == Atom::TEMPLATE && molecular == Atom::MOLECULAR))
error->all(FLERR,
"Cannot mix molecular and molecule template atom styles");
molecular = MAX(molecular,styles[k]->molecular);
@ -140,7 +140,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
forceclearflag = MAX(forceclearflag,styles[k]->forceclearflag);
maxexchange += styles[k]->maxexchange;
if (styles[k]->molecular == 2) onemols = styles[k]->onemols;
if (styles[k]->molecular == Atom::TEMPLATE) onemols = styles[k]->onemols;
}
// issue a warning if both per-type mass and per-atom rmass are defined