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

missed one file

Browse Source
This commit is contained in:
Steve Plimpton
2020-11-18 12:22:06 -07:00
parent 0876684780
commit 8ca690acd3
1 changed files with 6 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

12
src/improper.cpp
View File

@ -75,12 +75,12 @@ void Improper::init()
setup for energy, virial computation setup for energy, virial computation
see integrate::ev_set() for bitwise settings of eflag/vflag see integrate::ev_set() for bitwise settings of eflag/vflag
set the following flags, values are otherwise 0: set the following flags, values are otherwise 0:
evflag = 1 if any bits of eflag or vflag are set evflag != 0 if any bits of eflag or vflag are set
eflag_global = 1 if ENERGY_GLOBAL bit of eflag set eflag_global != 0 if ENERGY_GLOBAL bit of eflag set
eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set
eflag_either = 1 if eflag_global or eflag_atom is set eflag_either != 0 if eflag_global or eflag_atom is set
vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set vflag_global != 0 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set
vflag_atom = 1 if VIRIAL_ATOM bit of vflag set vflag_atom != 0 if VIRIAL_ATOM bit of vflag set
vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set
and centroidstressflag != CENTROID_AVAIL and centroidstressflag != CENTROID_AVAIL
cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set