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Finalized boxrelax option

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This commit is contained in:
Julien Guénolé
2017-08-16 16:54:49 +02:00
parent a2cf4e98b7
commit 6345e6b760
4 changed files with 146 additions and 15 deletions
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33
src/min.cpp
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@ -64,8 +64,11 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
tmin = 0.02;
integrator = 0;
halfstepback_flag = 1;
relaxbox_mod = 1000000;
relaxbox_rate = 0.33;
relaxbox_flag = 0;
ptol = 1e-5;
p_flag[0] = p_flag[1] = p_flag[2] = 0;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
@ -699,14 +702,32 @@ void Min::modify_params(int narg, char **arg)
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");
if (strcmp(arg[iarg+1],"no") == 0) {
relaxbox_flag = 0;
} else if (strcmp(arg[iarg+1],"iso") == 0) {
relaxbox_flag = 1;
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (dimension == 2) p_flag[2] = 0;
} else if (strcmp(arg[iarg+1],"aniso") == 0) {
relaxbox_flag = 2;
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (dimension == 2) p_flag[2] = 0;
} else if (strcmp(arg[iarg+1],"x") == 0) {
relaxbox_flag = 2;
p_flag[0] = 1;
} else if (strcmp(arg[iarg+1],"y") == 0) {
relaxbox_flag = 2;
p_flag[1] = 1;
} else if (strcmp(arg[iarg+1],"z") == 0) {
relaxbox_flag = 2;
p_flag[2] = 1;
if (dimension == 2)
error->all(FLERR,"Invalid min_modify command for a 2d simulation");
} else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"relaxbox_modulus") == 0) {
} else if (strcmp(arg[iarg],"relaxbox_mod") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
relaxbox_modulus = force->numeric(FLERR,arg[iarg+1]);
relaxbox_mod = 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");