From add904ea4ef46a2c53310eb77e1f20a33e2801f8 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 28 Jan 2021 10:53:44 -0500 Subject: [PATCH] labelmap doc update, for reference --- doc/src/labelmap.rst | 18 +++++++++++++++--- 1 file changed, 15 insertions(+), 3 deletions(-) diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst index a73f06652e..c64d7b3fb5 100755 --- a/doc/src/labelmap.rst +++ b/doc/src/labelmap.rst @@ -19,7 +19,7 @@ Examples .. code-block:: LAMMPS labelmap atom 3 carbon - labelmap bond 1 c1,c2 2 c1,hc + labelmap bond 1 [c1][c2] 2 [c1][hc] Description """"""""""" @@ -39,11 +39,12 @@ sections. If substituting numeric types with type labels is currently supported by a given command, this feature will be mentioned on - that command's doc page. + that command's doc page. Or, for input script commands, type labels + can be processed using :doc:`variable ` syntax. .. note:: - Type labels must begin with a letter. + Type labels cannot start with a number. The label map of only one type of interaction (atom, bond, etc.) may be modified by a given *labelmap* command. Any number of @@ -55,6 +56,17 @@ There does not need to be a type label associated with every numeric type; in this case, those types without a label must be referenced by their numeric type. +For certain features, it is necessary to be able to extract the +atom types that make up a given bond, angle, dihedral or improper. The +standard way to write multi-atom interaction types is to enclose the +constituent atom types in brackets. For example, a bond type between +atom type 'C' and 'H' is written as: + +.. code-block:: LAMMPS + + bond_style harmonic + bond_coeff [C][H] 80.0 1.2 + ---------- Restrictions