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

Make use of ENERGY_ and VIRIAL_ constants

Browse Source
This commit is contained in:
Richard Berger
2020-11-16 15:33:15 -05:00
parent 746655ed2e
commit 251dcdf8a2
21 changed files with 108 additions and 106 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/min.cpp
View File

@ -798,6 +798,8 @@ void Min::ev_setup()
}
/* ----------------------------------------------------------------------
TODO: comment
set eflag,vflag for current iteration
invoke matchstep() on all timestep-dependent computes to clear their arrays
eflag/vflag based on computes that need info on this ntimestep
@ -829,7 +831,7 @@ void Min::ev_set(bigint ntimestep)
int eflag_atom = 0;
for (i = 0; i < nelist_atom; i++)
if (elist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) eflag_atom = 2;
if (flag) eflag_atom = ENERGY_ATOM;
if (eflag_global) update->eflag_global = update->ntimestep;
if (eflag_atom) update->eflag_atom = update->ntimestep;
@ -845,13 +847,13 @@ void Min::ev_set(bigint ntimestep)
int vflag_atom = 0;
for (i = 0; i < nvlist_atom; i++)
if (vlist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) vflag_atom = 4;
if (flag) vflag_atom = VIRIAL_ATOM;
flag = 0;
int cvflag_atom = 0;
for (i = 0; i < ncvlist_atom; i++)
if (cvlist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) cvflag_atom = 8;
if (flag) cvflag_atom = VIRIAL_CENTROID;
if (vflag_global) update->vflag_global = update->ntimestep;
if (vflag_atom || cvflag_atom) update->vflag_atom = update->ntimestep;