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intial refactoring of THERMO_ENERGY mask

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This commit is contained in:
Plimpton
2021-01-21 10:31:53 -07:00
parent 364727acdd
commit f54fd8fa72
11 changed files with 262 additions and 140 deletions
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51
src/fix.cpp
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@ -63,9 +63,11 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
box_change = NO_BOX_CHANGE;
thermo_energy = 0;
thermo_virial = 0;
energy_global_flag = energy_atom_flag = 0;
virial_global_flag = virial_atom_flag = 0;
ecouple_flag = 0;
rigid_flag = 0;
peatom_flag = 0;
virial_flag = 0;
no_change_box = 0;
time_integrate = 0;
time_depend = 0;
@ -150,8 +152,7 @@ void Fix::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) {
if (!(THERMO_ENERGY & setmask()))
error->all(FLERR,"Illegal fix_modify command");
if (energy_flag == 0) error->all(FLERR,"Illegal fix_modify command");
thermo_energy = 1;
} else error->all(FLERR,"Illegal fix_modify command");
iarg += 2;
@ -159,8 +160,7 @@ void Fix::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
if (strcmp(arg[iarg+1],"no") == 0) thermo_virial = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) {
if (virial_flag == 0)
error->all(FLERR,"Illegal fix_modify command");
if (virial_flag == 0) error->all(FLERR,"Illegal fix_modify command");
thermo_virial = 1;
} else error->all(FLERR,"Illegal fix_modify command");
iarg += 2;
@ -180,9 +180,12 @@ void Fix::modify_params(int narg, char **arg)
}
/* ----------------------------------------------------------------------
setup for energy, virial computation
setup for peratom energy and global/peratom virial computation
see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
fixes call this if they use ev_tally()
fixes call Fix::ev_init() if tally energy and virial values
if thermo_energy is not set, energy tallying is disabled
if thermo_virial is not set, virial tallying is disabled
global energy is tallied separately, output by compute_scalar() method
------------------------------------------------------------------------- */
void Fix::ev_setup(int eflag, int vflag)
@ -191,13 +194,19 @@ void Fix::ev_setup(int eflag, int vflag)
evflag = 1;
eflag_either = eflag;
eflag_global = eflag & ENERGY_GLOBAL;
eflag_atom = eflag & ENERGY_ATOM;
if (!thermo_energy) eflag_either = eflag_global = eflag_atom = 0;
else {
eflag_either = eflag;
eflag_global = eflag & ENERGY_GLOBAL;
eflag_atom = eflag & ENERGY_ATOM;
}
vflag_either = vflag;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
if (!thermo_virial) vflag_either = vflag_global = vflag_atom = 0;
else {
vflag_either = vflag;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
}
// reallocate per-atom arrays if necessary
@ -235,24 +244,17 @@ void Fix::ev_setup(int eflag, int vflag)
}
/* ----------------------------------------------------------------------
if thermo_virial is on:
setup for virial computation
see integrate::ev_set() for values of vflag
fixes call this if use v_tally()
else: set evflag=0
setup for global/peratom virial computation
see integrate::ev_set() for values of vflag (0-6)
fixes call Fix::v_init() if tally virial values but not energy
if thermo_virial is not set, virial tallying is disabled
------------------------------------------------------------------------- */
void Fix::v_setup(int vflag)
{
int i,n;
if (!thermo_virial) {
evflag = 0;
return;
}
evflag = 1;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
@ -304,7 +306,6 @@ void Fix::ev_tally(int n, int *list, double total, double eng, double *v)
v_tally(n,list,total,v);
}
/* ----------------------------------------------------------------------
tally virial into global and per-atom accumulators
n = # of local owned atoms involved, with local indices in list