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

new fix wall/gran/region command, REBO bug fix, new example log files

Browse Source
This commit is contained in:
Steve Plimpton
2016-10-06 15:47:41 -06:00
parent c213457550
commit b3d2fb91bb
63 changed files with 6354 additions and 490 deletions
Download Patch File Download Diff File Expand all files Collapse all files

46
src/region_sphere.cpp
View File

@ -70,6 +70,7 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
cmax = 1;
contact = new Contact[cmax];
tmax = 1;
}
/* ---------------------------------------------------------------------- */
@ -125,6 +126,9 @@ int RegSphere::surface_interior(double *x, double cutoff)
contact[0].delx = delx*(1.0-radius/r);
contact[0].dely = dely*(1.0-radius/r);
contact[0].delz = delz*(1.0-radius/r);
contact[0].radius = -radius;
contact[0].iwall = 0;
contact[0].varflag = 1;
return 1;
}
return 0;
@ -150,6 +154,9 @@ int RegSphere::surface_exterior(double *x, double cutoff)
contact[0].delx = delx*(1.0-radius/r);
contact[0].dely = dely*(1.0-radius/r);
contact[0].delz = delz*(1.0-radius/r);
contact[0].radius = radius;
contact[0].iwall = 0;
contact[0].varflag = 1;
return 1;
}
return 0;
@ -178,3 +185,42 @@ void RegSphere::variable_check()
if (!input->variable->equalstyle(rvar))
error->all(FLERR,"Variable for region sphere is invalid style");
}
/* ----------------------------------------------------------------------
Set values needed to calculate velocity due to shape changes.
These values do not depend on the contact, so this function is
called once per timestep by fix/wall/gran/region.
------------------------------------------------------------------------- */
void RegSphere::set_velocity_shape()
{
xcenter[0] = xc;
xcenter[1] = yc;
xcenter[2] = zc;
forward_transform(xcenter[0], xcenter[1], xcenter[2]);
if (update->ntimestep > 0) rprev = prev[4];
else rprev = radius;
prev[4] = radius;
}
/* ----------------------------------------------------------------------
add velocity due to shape change to wall velocity
------------------------------------------------------------------------- */
void RegSphere::velocity_contact_shape(double *vwall, double *xc)
{
double delx, dely, delz; // Displacement of contact point in x,y,z
delx = (xc[0] - xcenter[0])*(1 - rprev/radius);
dely = (xc[1] - xcenter[1])*(1 - rprev/radius);
delz = (xc[2] - xcenter[2])*(1 - rprev/radius);
vwall[0] += delx/update->dt;
vwall[1] += dely/update->dt;
vwall[2] += delz/update->dt;
}