Merge pull request #1512 from mkanski/rotate_molecules (3eadfa15) · Commits · 郑智淋 / lammps

doc/src/create_atoms.txt

+2 −3

Original line number	Diff line number	Diff line
		@@ -242,9 +242,8 @@ write_dump all atom sinusoid.lammpstrj :pre

		:c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg)

		The {rotate} keyword can only be used with the {single} style and
		when adding a single molecule. It allows to specify the orientation
		at which the molecule is inserted. The axis of rotation is
		The {rotate} keyword allows specification of the orientation
		at which molecules are inserted. The axis of rotation is
		determined by the rotation vector (Rx,Ry,Rz) that goes through the
		insertion point. The specified {theta} determines the angle of
		rotation around that axis. Note that the direction of rotation for

+6 −4

Original line number	Diff line number	Diff line
		@@ -173,8 +173,6 @@ void CreateAtoms::command(int narg, char **arg)
		} else error->all(FLERR,"Illegal create_atoms command");
		iarg += 3;
		} else if (strcmp(arg[iarg],"rotate") == 0) {
		if (style != SINGLE)
		error->all(FLERR,"Cannot use create_atoms rotate unless single style");
		if (iarg+5 > narg) error->all(FLERR,"Illegal create_atoms command");
		double thetaone;
		double axisone[3];
		@@ -675,7 +673,9 @@ void CreateAtoms::add_random()
		coord[1] >= sublo[1] && coord[1] < subhi[1] &&
		coord[2] >= sublo[2] && coord[2] < subhi[2]) {
		if (mode == ATOM) atom->avec->create_atom(ntype,xone);
		else add_molecule(xone);
		else if (quatone[0] == 0 && quatone[1] == 0 && quatone[2] == 0)
		add_molecule(xone);
		else add_molecule(xone, quatone);
		}
		}

		@@ -829,7 +829,9 @@ void CreateAtoms::add_lattice()
		// add the atom or entire molecule to my list of atoms

		if (mode == ATOM) atom->avec->create_atom(basistype[m],x);
		else add_molecule(x);
		else if (quatone[0] == 0 && quatone[1] == 0 && quatone[2] == 0)
		add_molecule(x);
		else add_molecule(x,quatone);
		}
		}
		}