Switched some inside() checks to inside_nonperiodic() checks (d9be5d7d) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -718,7 +718,7 @@ void FixGCMC::attempt_atomic_translation()
		coord[2] = x[i][2] + displace*rz;
		}
		}
		if (!domain->inside(coord))
		if (!domain->inside_nonperiodic(coord))
		error->one(FLERR,"Fix gcmc put atom outside box");

		double energy_after = energy(i,ngcmc_type,-1,coord);
		@@ -807,7 +807,7 @@ void FixGCMC::attempt_atomic_insertion()
		coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
		}

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

		int proc_flag = 0;
		@@ -924,7 +924,7 @@ 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))
		if (!domain->inside_nonperiodic(coord))
		error->one(FLERR,"Fix gcmc put atom outside box");
		energy_after += energy(i,atom->type[i],translation_molecule,coord);
		}
		@@ -1009,7 +1009,7 @@ void FixGCMC::attempt_molecule_rotation()
		xtmp[1] = atom_coord[n][1];
		xtmp[2] = atom_coord[n][2];
		domain->remap(xtmp);
		if (!domain->inside(xtmp))
		if (!domain->inside_nonperiodic(xtmp))
		error->one(FLERR,"Fix gcmc put atom outside box");
		energy_after += energy(i,atom->type[i],rotation_molecule,xtmp);
		n++;
		@@ -1130,7 +1130,7 @@ void FixGCMC::attempt_molecule_insertion()
		xtmp[1] = atom_coord[i][1];
		xtmp[2] = atom_coord[i][2];
		domain->remap(xtmp);
		if (!domain->inside(xtmp))
		if (!domain->inside_nonperiodic(xtmp))
		error->one(FLERR,"Fix gcmc put atom outside box");

		procflag[i] = false;

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