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

consistently compare atom->molecular against enumerator constants

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-03-14 01:25:22 -05:00
parent a1b26fdfc4
commit 8c4918457f
79 changed files with 89 additions and 89 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/min.cpp
View File

@ -304,7 +304,7 @@ void Min::setup(int flag)
if (pair_compute_flag) force->pair->compute(eflag,vflag);
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atom->molecular) {
if (atom->molecular != Atom::ATOMIC) {
if (force->bond) force->bond->compute(eflag,vflag);
if (force->angle) force->angle->compute(eflag,vflag);
if (force->dihedral) force->dihedral->compute(eflag,vflag);
@ -386,7 +386,7 @@ void Min::setup_minimal(int flag)
if (pair_compute_flag) force->pair->compute(eflag,vflag);
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atom->molecular) {
if (atom->molecular != Atom::ATOMIC) {
if (force->bond) force->bond->compute(eflag,vflag);
if (force->angle) force->angle->compute(eflag,vflag);
if (force->dihedral) force->dihedral->compute(eflag,vflag);
@ -558,7 +558,7 @@ double Min::energy_force(int resetflag)
timer->stamp(Timer::PAIR);
}
if (atom->molecular) {
if (atom->molecular != Atom::ATOMIC) {
if (force->bond) force->bond->compute(eflag,vflag);
if (force->angle) force->angle->compute(eflag,vflag);
if (force->dihedral) force->dihedral->compute(eflag,vflag);