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New options adaptstep and halfstepback in adaptglok. Adapted documentation.

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This commit is contained in:
Julien Guénolé
2017-08-04 16:43:23 +02:00
parent f9315a7ad9
commit bf85b04aaf
5 changed files with 36 additions and 12 deletions
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14
src/min.cpp
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@ -63,6 +63,8 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
tmax = 2.0;
tmin = 0.02;
integrator = 0;
halfstepback_flag = 1;
adaptstep_flag = 1;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
@ -680,6 +682,18 @@ void Min::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
tmin = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"halfstepback") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"yes") == 0) halfstepback_flag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) halfstepback_flag = 0;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"adaptstep") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"yes") == 0) adaptstep_flag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) adaptstep_flag = 0;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"integrator") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"eulerimplicit") == 0) integrator = 0;