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

Removing relaxbox code. Cleanup of the code. Add some parameter check. Improved documentation.

Browse Source
This commit is contained in:
Julien Guénolé
2017-08-15 17:02:58 +02:00
parent 0ef2f3749e
commit a438d2c856
7 changed files with 203 additions and 332 deletions
Download Patch File Download Diff File Expand all files Collapse all files

38
src/min.cpp
View File

@ -56,17 +56,14 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
linestyle = 1;
delaystep = 20;
dt_grow = 1.1;
dt_shrink = 0.5;
dtgrow = 1.1;
dtshrink = 0.5;
alpha0 = 0.25;
alpha_shrink = 0.99;
alphashrink = 0.99;
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;
@ -660,21 +657,21 @@ void Min::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
delaystep = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"dt_grow") == 0) {
} else if (strcmp(arg[iarg],"dtgrow") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
dt_grow = force->numeric(FLERR,arg[iarg+1]);
dtgrow = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"dt_shrink") == 0) {
} else if (strcmp(arg[iarg],"dtshrink") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
dt_shrink = force->numeric(FLERR,arg[iarg+1]);
dtshrink = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"alpha0") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
alpha0 = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"alpha_shrink") == 0) {
} else if (strcmp(arg[iarg],"alphashrink") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
alpha_shrink = force->numeric(FLERR,arg[iarg+1]);
alphashrink = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"tmax") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
@ -690,28 +687,13 @@ 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;
else if (strcmp(arg[iarg+1],"verlet") == 0) integrator = 1;
else if (strcmp(arg[iarg+1],"leapfrog") == 0) integrator = 2;
else if (strcmp(arg[iarg+1],"eulerexplicit") == 0) integrator = 3;
else error->all(FLERR,"Illegal min_modify command");
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"line") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");