Added inside_nonperiodic() (f110488d) · Commits · 郑智淋 / lammps

src/domain.cpp

+36 −0

Original line number	Diff line number	Diff line
		@@ -617,6 +617,42 @@ int Domain::inside(double* x)
		else return 1;
		}

		/* ----------------------------------------------------------------------
		check that point is inside nonperiodic boundaries, in [lo,hi) sense
		return 1 if true, 0 if false
		------------------------------------------------------------------------- */

		int Domain::inside_nonperiodic(double* x)
		{
		double lo,hi,*period;
		double delta[3];

		if (xperiodic && yperiodic && zperiodic) return 1;

		if (triclinic == 0) {
		lo = boxlo;
		hi = boxhi;
		period = prd;
		} else {
		lo = boxlo_lamda;
		hi = boxhi_lamda;
		period = prd_lamda;

		delta[0] = x[0] - boxlo[0];
		delta[1] = x[1] - boxlo[1];
		delta[2] = x[2] - boxlo[2];

		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 && (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;
		}

		/* ----------------------------------------------------------------------
		warn if image flags of any bonded atoms are inconsistent
		could be a problem when using replicate or fix rigid

+1 −0

Original line number	Diff line number	Diff line
		@@ -127,6 +127,7 @@ class Domain : protected Pointers {
		virtual void lamda2x(double , double );
		virtual void x2lamda(double , double );
		int inside(double *);
		int inside_nonperiodic(double *);
		void x2lamda(double , double , double , double );
		void bbox(double , double , double , double );
		void box_corners();