ICODE-ADC/lammps
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partially adding boxrelax

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This commit is contained in:
Julien Guénolé
2017-08-16 11:48:41 +02:00
parent a438d2c856
commit a2cf4e98b7
3 changed files with 32 additions and 4 deletions
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27
src/min.cpp
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@ -64,6 +64,8 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
tmin = 0.02;
integrator = 0;
halfstepback_flag = 1;
relaxbox_flag = 0;
ptol = 1e-5;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
@ -681,21 +683,40 @@ 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) {
} 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],"integrator") == 0) {
} 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");
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],"line") == 0) {
} 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],"ptol") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
ptol = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"line") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1;