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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms

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This commit is contained in:
Axel Kohlmeyer
2015-12-12 08:04:57 -05:00
parent 9b01eec436 06370a8d7a
commit 9195c252ee
11 changed files with 585 additions and 182 deletions
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47
src/domain.cpp
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@ -599,28 +599,30 @@ void Domain::pbc()
int Domain::inside(double* x)
{
double *lo,*hi;
double delta[3];
double lamda[3];
if (triclinic == 0) {
lo = boxlo;
hi = boxhi;
if (x[0] < lo[0] || x[0] >= hi[0] ||
x[1] < lo[1] || x[1] >= hi[1] ||
x[2] < lo[2] || x[2] >= hi[2]) return 0;
else return 1;
} else {
lo = boxlo_lamda;
hi = boxhi_lamda;
delta[0] = x[0] - boxlo[0];
delta[1] = x[1] - boxlo[1];
delta[2] = x[2] - boxlo[2];
x2lamda(x,lamda);
x[0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2];
x[1] = h_inv[1]*delta[1] + h_inv[3]*delta[2];
x[2] = h_inv[2]*delta[2];
if (lamda[0] < lo[0] || lamda[0] >= hi[0] ||
lamda[1] < lo[1] || lamda[1] >= hi[1] ||
lamda[2] < lo[2] || lamda[2] >= hi[2]) return 0;
else return 1;
}
if (x[0] < lo[0] || x[0] >= hi[0] ||
x[1] < lo[1] || x[1] >= hi[1] ||
x[2] < lo[2] || x[2] >= hi[2]) return 0;
else return 1;
}
/* ----------------------------------------------------------------------
@ -631,30 +633,31 @@ int Domain::inside(double* x)
int Domain::inside_nonperiodic(double* x)
{
double *lo,*hi;
double delta[3];
double lamda[3];
if (xperiodic && yperiodic && zperiodic) return 1;
if (triclinic == 0) {
lo = boxlo;
hi = boxhi;
if (!xperiodic && (x[0] < lo[0] || x[0] >= hi[0])) return 0;
if (!yperiodic && (x[1] < lo[1] || x[1] >= hi[1])) return 0;
if (!zperiodic && (x[2] < lo[2] || x[2] >= hi[2])) return 0;
return 1;
} else {
lo = boxlo_lamda;
hi = boxhi_lamda;
delta[0] = x[0] - boxlo[0];
delta[1] = x[1] - boxlo[1];
delta[2] = x[2] - boxlo[2];
x2lamda(x,lamda);
x[0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2];
x[1] = h_inv[1]*delta[1] + h_inv[3]*delta[2];
x[2] = h_inv[2]*delta[2];
if (!xperiodic && (lamda[0] < lo[0] || lamda[0] >= hi[0])) return 0;
if (!yperiodic && (lamda[1] < lo[1] || lamda[1] >= hi[1])) return 0;
if (!zperiodic && (lamda[2] < lo[2] || lamda[2] >= hi[2])) return 0;
return 1;
}
if (!xperiodic && (x[0] < lo[0] || x[0] >= hi[0])) return 0;
if (!yperiodic && (x[1] < lo[1] || x[1] >= hi[1])) return 0;
if (!zperiodic && (x[2] < lo[2] || x[2] >= hi[2])) return 0;
return 1;
}
/* ----------------------------------------------------------------------