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added functionity to lib interface

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This commit is contained in:
Steve Plimpton
2016-12-13 16:22:17 -07:00
parent fb3f597f41
commit ae5764beac
28 changed files with 386 additions and 160 deletions
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70
src/domain.cpp
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@ -1499,22 +1499,78 @@ void Domain::image_flip(int m, int n, int p)
/* ----------------------------------------------------------------------
return 1 if this proc owns atom with coords x, else return 0
x is returned remapped into periodic box
if image flag is passed, flag is updated via remap(x,image)
if image = NULL is passed, no update with remap(x)
if shrinkexceed, atom can be outside shrinkwrap boundaries
called from create_atoms() in library.cpp
------------------------------------------------------------------------- */
int Domain::ownatom(double *x)
int Domain::ownatom(int id, double *x, imageint *image, int shrinkexceed)
{
double lamda[3];
double *coord;
double *coord,*blo,*bhi,*slo,*shi;
remap(x);
if (image) remap(x,*image);
else remap(x);
if (triclinic) {
x2lamda(x,lamda);
coord = lamda;
} else coord = x;
if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
coord[1] >= sublo[1] && coord[1] < subhi[1] &&
coord[2] >= sublo[2] && coord[2] < subhi[2]) return 1;
// box and subbox bounds for orthogonal vs triclinic
if (triclinic == 0) {
blo = boxlo;
bhi = boxhi;
slo = sublo;
shi = subhi;
} else {
blo = boxlo_lamda;
bhi = boxhi_lamda;
slo = sublo_lamda;
shi = subhi_lamda;
}
if (coord[0] >= slo[0] && coord[0] < shi[0] &&
coord[1] >= slo[1] && coord[1] < shi[1] &&
coord[2] >= slo[2] && coord[2] < shi[2]) return 1;
// check if atom did not return 1 only b/c it was
// outside a shrink-wrapped boundary
if (shrinkexceed) {
int outside = 0;
if (coord[0] < blo[0] && boundary[0][0] > 1) outside = 1;
if (coord[0] >= bhi[0] && boundary[0][1] > 1) outside = 1;
if (coord[1] < blo[1] && boundary[1][0] > 1) outside = 1;
if (coord[1] >= bhi[1] && boundary[1][1] > 1) outside = 1;
if (coord[2] < blo[2] && boundary[2][0] > 1) outside = 1;
if (coord[2] >= bhi[2] && boundary[2][1] > 1) outside = 1;
if (!outside) return 0;
// newcoord = coords pushed back to be on shrink-wrapped boundary
// newcoord is a copy, so caller's x[] is not affected
double newcoord[3];
if (coord[0] < blo[0] && boundary[0][0] > 1) newcoord[0] = blo[0];
else if (coord[0] >= bhi[0] && boundary[0][1] > 1) newcoord[0] = bhi[0];
else newcoord[0] = coord[0];
if (coord[1] < blo[1] && boundary[1][1] > 1) newcoord[1] = blo[1];
else if (coord[1] >= bhi[1] && boundary[1][1] > 1) newcoord[1] = bhi[1];
else newcoord[1] = coord[1];
if (coord[2] < blo[2] && boundary[2][2] > 1) newcoord[2] = blo[2];
else if (coord[2] >= bhi[2] && boundary[2][1] > 1) newcoord[2] = bhi[2];
else newcoord[2] = coord[2];
// re-test for newcoord inside my sub-domain
// use <= test for upper-boundary since may have just put atom at boxhi
if (newcoord[0] >= slo[0] && newcoord[0] <= shi[0] &&
newcoord[1] >= slo[1] && newcoord[1] <= shi[1] &&
newcoord[2] >= slo[2] && newcoord[2] <= shi[2]) return 1;
}
return 0;
}