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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11875 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-05-02 14:28:56 +00:00
parent c8fce1f525
commit af5d91115f
15 changed files with 125 additions and 80 deletions
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75
src/region.cpp
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@ -40,7 +40,6 @@ Region::Region(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
varshape = 0;
xstr = ystr = zstr = tstr = NULL;
dx = dy = dz = 0.0;
lastshape = lastdynamic = -1;
}
/* ---------------------------------------------------------------------- */
@ -87,14 +86,30 @@ void Region::init()
}
/* ----------------------------------------------------------------------
return 1 if region is dynamic, 0 if static
return 1 if region is dynamic (moves/rotates) or has variable shape
else return 0 if static
only primitive regions define it here
union/intersect regions have their own dynamic_check()
------------------------------------------------------------------------- */
int Region::dynamic_check()
{
return dynamic;
if (dynamic || varshape) return 1;
return 0;
}
/* ----------------------------------------------------------------------
called before looping over atoms with match() or surface()
this insures any variables used by region are invoked once per timestep
also insures variables are invoked by all procs even those w/out atoms
necessary if equal-style variable invokes global operation
with MPI_Allreduce, e.g. xcm() or count()
------------------------------------------------------------------------- */
void Region::prematch()
{
if (varshape) shape_update();
if (dynamic) pretransform();
}
/* ----------------------------------------------------------------------
@ -111,13 +126,7 @@ int Region::dynamic_check()
int Region::match(double x, double y, double z)
{
if (varshape && update->ntimestep != lastshape) {
shape_update();
lastshape = update->ntimestep;
}
if (dynamic) inverse_transform(x,y,z);
return !(inside(x,y,z) ^ interior);
}
@ -139,11 +148,6 @@ int Region::surface(double x, double y, double z, double cutoff)
double xs,ys,zs;
double xnear[3],xorig[3];
if (varshape && update->ntimestep != lastshape) {
shape_update();
lastshape = update->ntimestep;
}
if (dynamic) {
xorig[0] = x;
xorig[1] = y;
@ -190,6 +194,21 @@ void Region::add_contact(int n, double *x, double xp, double yp, double zp)
contact[n].delz = delz;
}
/* ----------------------------------------------------------------------
pre-compute dx,dy,dz and theta for a moving/rotating region
called once for the region before per-atom loop, via prematch()
------------------------------------------------------------------------- */
void Region::pretransform()
{
if (moveflag) {
if (xstr) dx = input->variable->compute_equal(xvar);
if (ystr) dy = input->variable->compute_equal(yvar);
if (zstr) dz = input->variable->compute_equal(zvar);
}
if (rotateflag) theta = input->variable->compute_equal(tvar);
}
/* ----------------------------------------------------------------------
transform a point x,y,z in region space to moved space
rotate first (around original P), then displace
@ -197,24 +216,12 @@ void Region::add_contact(int n, double *x, double xp, double yp, double zp)
void Region::forward_transform(double &x, double &y, double &z)
{
if (rotateflag) {
if (update->ntimestep != lastdynamic)
theta = input->variable->compute_equal(tvar);
rotate(x,y,z,theta);
}
if (rotateflag) rotate(x,y,z,theta);
if (moveflag) {
if (update->ntimestep != lastdynamic) {
if (xstr) dx = input->variable->compute_equal(xvar);
if (ystr) dy = input->variable->compute_equal(yvar);
if (zstr) dz = input->variable->compute_equal(zvar);
}
x += dx;
y += dy;
z += dz;
}
lastdynamic = update->ntimestep;
}
/* ----------------------------------------------------------------------
@ -225,23 +232,11 @@ void Region::forward_transform(double &x, double &y, double &z)
void Region::inverse_transform(double &x, double &y, double &z)
{
if (moveflag) {
if (update->ntimestep != lastdynamic) {
if (xstr) dx = input->variable->compute_equal(xvar);
if (ystr) dy = input->variable->compute_equal(yvar);
if (zstr) dz = input->variable->compute_equal(zvar);
}
x -= dx;
y -= dy;
z -= dz;
}
if (rotateflag) {
if (update->ntimestep != lastdynamic)
theta = input->variable->compute_equal(tvar);
rotate(x,y,z,-theta);
}
lastdynamic = update->ntimestep;
if (rotateflag) rotate(x,y,z,-theta);
}
/* ----------------------------------------------------------------------