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

Add relax_box function. Adapted documentation.

Browse Source
This commit is contained in:
Julien Guénolé
2017-08-11 13:39:13 +02:00
parent 8053375a72
commit d156263f54
6 changed files with 119 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
src/min.cpp
View File

@ -63,7 +63,10 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
tmax = 2.0;
tmin = 0.02;
integrator = 0;
relaxbox_modulus = 1000000;
relaxbox_rate = 0.33;
halfstepback_flag = 1;
relaxbox_flag = 0;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
@ -687,6 +690,21 @@ void Min::modify_params(int narg, char **arg)
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],"relaxbox") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"no") == 0) relaxbox_flag = 0;
else if (strcmp(arg[iarg+1],"iso") == 0) relaxbox_flag = 1;
else if (strcmp(arg[iarg+1],"axial") == 0) relaxbox_flag = 2;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"relaxbox_modulus") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
relaxbox_modulus = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"relaxbox_rate") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
relaxbox_rate = force->numeric(FLERR,arg[iarg+1]);
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;