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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@371 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-03-08 00:54:02 +00:00
parent a70ee2eadc
commit 9e1f8bcd6a
64 changed files with 1785 additions and 772 deletions
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43
src/region_prism.cpp
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@ -36,42 +36,42 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
if (strcmp(arg[2],"INF") == 0) {
if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist");
xlo = domain->boxxlo;
xlo = domain->boxlo[0];
} else xlo = xscale*atof(arg[2]);
if (strcmp(arg[3],"INF") == 0) {
if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist");
xhi = domain->boxxhi;
xhi = domain->boxhi[0];
} else xhi = xscale*atof(arg[3]);
if (strcmp(arg[4],"INF") == 0) {
if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist");
ylo = domain->boxylo;
ylo = domain->boxlo[1];
} else ylo = yscale*atof(arg[4]);
if (strcmp(arg[5],"INF") == 0) {
if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist");
yhi = domain->boxyhi;
yhi = domain->boxhi[1];
} else yhi = yscale*atof(arg[5]);
if (strcmp(arg[6],"INF") == 0) {
if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist");
zlo = domain->boxzlo;
zlo = domain->boxlo[0];
} else zlo = zscale*atof(arg[6]);
if (strcmp(arg[7],"INF") == 0) {
if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist");
zhi = domain->boxzhi;
zhi = domain->boxhi[1];
} else zhi = zscale*atof(arg[7]);
yxshift = xscale*atof(arg[8]);
zxshift = xscale*atof(arg[9]);
zyshift = yscale*atof(arg[10]);
xy = xscale*atof(arg[8]);
xz = xscale*atof(arg[9]);
yz = yscale*atof(arg[10]);
// error check
// prism cannot be 0 thickness in any dim, else inverse blows up
@ -81,13 +81,14 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
// extent of prism
extent_xlo = MIN(xlo,xlo+yxshift);
extent_xlo = MIN(extent_xlo,extent_xlo+zxshift);
extent_xhi = MAX(xhi,xhi+yxshift);
extent_xhi = MAX(extent_xhi,extent_xhi+zxshift);
extent_ylo = MIN(ylo,ylo+zyshift);
extent_yhi = MAX(yhi,yhi+zyshift);
extent_xlo = MIN(xlo,xlo+xy);
extent_xlo = MIN(extent_xlo,extent_xlo+xz);
extent_ylo = MIN(ylo,ylo+yz);
extent_zlo = zlo;
extent_xhi = MAX(xhi,xhi+xy);
extent_xhi = MAX(extent_xhi,extent_xhi+xz);
extent_yhi = MAX(yhi,yhi+yz);
extent_zhi = zhi;
// h = transformation matrix from tilt coords (0-1) to box coords (xyz)
@ -98,27 +99,27 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
// and bottom face of prism is in xy plane
h[0][0] = xhi - xlo;
h[0][1] = yxshift;
h[0][1] = xy;
h[0][2] = xz;
h[1][1] = yhi - ylo;
h[0][2] = zxshift;
h[1][2] = zyshift;
h[1][2] = yz;
h[2][2] = zhi - zlo;
hinv[0][0] = 1.0/h[0][0];
hinv[0][1] = -h[0][1] / (h[0][0]*h[1][1]);
hinv[1][1] = 1.0/h[1][1];
hinv[0][2] = (h[0][1]*h[1][2] - h[0][2]*h[1][1]) / (h[0][0]*h[1][1]*h[2][2]);
hinv[1][1] = 1.0/h[1][1];
hinv[1][2] = -h[1][2] / (h[1][1]*h[2][2]);
hinv[2][2] = 1.0/h[2][2];
}
/* ----------------------------------------------------------------------
check xyz against prism
abc = Hinv * (xyz - xyzlo)
abc = Hinv * (xyz - xyz/lo)
abc = tilt coords (0-1)
Hinv = transformation matrix from box coords to tilt coords
xyz = box coords
xyzlo = lower-left corner of prism
xyz/lo = lower-left corner of prism
------------------------------------------------------------------------- */
int RegPrism::match(double x, double y, double z)