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add flags for centroid stress

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This commit is contained in:
Donatas Surblys
2020-12-14 19:29:18 +09:00
parent 1a4511bb8d
commit 3a9796d9b3
1 changed files with 5 additions and 4 deletions
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9
src/fix.h
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@ -113,6 +113,7 @@ class Fix : protected Pointers {
double virial[6]; // virial for this timestep
double *eatom, **vatom; // per-atom energy/virial for this timestep
double **cvatom; // per-atom centroid virial for this timestep
int centroidstressflag; // centroid stress compared to two-body stress
// CENTROID_SAME = same as two-body stress
@ -249,8 +250,8 @@ class Fix : protected Pointers {
int evflag;
int eflag_either, eflag_global, eflag_atom;
int vflag_either, vflag_global, vflag_atom;
int maxeatom, maxvatom;
int vflag_either, vflag_global, vflag_atom, cvflag_atom;
int maxeatom, maxvatom, maxcvatom;
int copymode; // if set, do not deallocate during destruction
// required when classes are used as functors by Kokkos
@ -263,7 +264,7 @@ class Fix : protected Pointers {
ev_setup(eflag, vflag);
else
evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom =
0;
cvflag_atom = 0;
}
void ev_setup(int, int);
void ev_tally(int, int *, double, double, double *);
@ -273,7 +274,7 @@ class Fix : protected Pointers {
if (vflag && thermo_virial)
v_setup(vflag);
else
evflag = vflag_either = vflag_global = vflag_atom = 0;
evflag = vflag_either = vflag_global = vflag_atom = cvflag_atom = 0;
}
void v_setup(int);
void v_tally(int, int *, double, double *);