Added inside box check for fix_gcmc moves (aef75ace) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+22 −0

Original line number	Diff line number	Diff line
		@@ -718,6 +718,8 @@ void FixGCMC::attempt_atomic_translation()
		coord[2] = x[i][2] + displace*rz;
		}
		}
		if (!domain->inside(coord))
		error->one(FLERR,"Fix gcmc put atom outside box");

		double energy_after = energy(i,ngcmc_type,-1,coord);
		if (random_unequal->uniform() <
		@@ -805,6 +807,9 @@ void FixGCMC::attempt_atomic_insertion()
		coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
		}

		if (!domain->inside(coord))
		error->one(FLERR,"Fix gcmc put atom outside box");

		int proc_flag = 0;
		if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
		coord[1] >= sublo[1] && coord[1] < subhi[1] &&
		@@ -919,6 +924,8 @@ void FixGCMC::attempt_molecule_translation()
		coord[0] = x[i][0] + com_displace[0];
		coord[1] = x[i][1] + com_displace[1];
		coord[2] = x[i][2] + com_displace[2];
		if (!domain->inside(coord))
		error->one(FLERR,"Fix gcmc put atom outside box");
		energy_after += energy(i,atom->type[i],translation_molecule,coord);
		}
		}
		@@ -1002,6 +1009,8 @@ void FixGCMC::attempt_molecule_rotation()
		xtmp[1] = atom_coord[n][1];
		xtmp[2] = atom_coord[n][2];
		domain->remap(xtmp);
		if (!domain->inside(xtmp))
		error->one(FLERR,"Fix gcmc put atom outside box");
		energy_after += energy(i,atom->type[i],rotation_molecule,xtmp);
		n++;
		}
		@@ -1121,6 +1130,8 @@ void FixGCMC::attempt_molecule_insertion()
		xtmp[1] = atom_coord[i][1];
		xtmp[2] = atom_coord[i][2];
		domain->remap(xtmp);
		if (!domain->inside(xtmp))
		error->one(FLERR,"Fix gcmc put atom outside box");

		procflag[i] = false;
		if (xtmp[0] >= sublo[0] && xtmp[0] < subhi[0] &&
		@@ -1313,6 +1324,8 @@ void FixGCMC::attempt_atomic_translation_full()
		coord[2] = x[i][2] + displace*rz;
		}
		}
		if (!domain->inside(coord))
		error->one(FLERR,"Fix gcmc put atom outside box");
		xtmp[0] = x[i][0];
		xtmp[1] = x[i][1];
		xtmp[2] = x[i][2];
		@@ -1426,6 +1439,9 @@ void FixGCMC::attempt_atomic_insertion_full()
		coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
		}

		if (!domain->inside(coord))
		error->one(FLERR,"Fix gcmc put atom outside box");

		int proc_flag = 0;
		if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
		coord[1] >= sublo[1] && coord[1] < subhi[1] &&
		@@ -1540,6 +1556,8 @@ void FixGCMC::attempt_molecule_translation_full()
		x[i][0] += com_displace[0];
		x[i][1] += com_displace[1];
		x[i][2] += com_displace[2];
		if (!domain->inside(x[i]))
		error->one(FLERR,"Fix gcmc put atom outside box");
		}
		}

		@@ -1621,6 +1639,8 @@ void FixGCMC::attempt_molecule_rotation_full()
		x[i][2] += com[2];
		image[i] = imagetmp;
		domain->remap(x[i],image[i]);
		if (!domain->inside(x[i]))
		error->one(FLERR,"Fix gcmc put atom outside box");
		n++;
		}
		}
		@@ -1787,6 +1807,8 @@ void FixGCMC::attempt_molecule_insertion_full()
		xtmp[2] += com_coord[2];

		domain->remap(xtmp);
		if (!domain->inside(xtmp))
		error->one(FLERR,"Fix gcmc put atom outside box");

		if (xtmp[0] >= sublo[0] && xtmp[0] < subhi[0] &&
		xtmp[1] >= sublo[1] && xtmp[1] < subhi[1] &&

src/domain.cpp

+34 −0

Original line number	Diff line number	Diff line
		@@ -583,6 +583,40 @@ void Domain::pbc()
		}
		}

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

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

		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 (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;
		}

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

src/domain.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -126,6 +126,7 @@ class Domain : protected Pointers {
		virtual void x2lamda(int);
		virtual void lamda2x(double , double );
		virtual void x2lamda(double , double );
		int inside(double *);
		void x2lamda(double , double , double , double );
		void bbox(double , double , double , double );
		void box_corners();

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