labelmap doc update, for reference

This commit is contained in:
Jacob Gissinger
2021-01-28 10:53:44 -05:00
parent 0b4256e67a
commit add904ea4e

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@ -19,7 +19,7 @@ Examples
.. code-block:: LAMMPS .. code-block:: LAMMPS
labelmap atom 3 carbon labelmap atom 3 carbon
labelmap bond 1 c1,c2 2 c1,hc labelmap bond 1 [c1][c2] 2 [c1][hc]
Description Description
""""""""""" """""""""""
@ -39,11 +39,12 @@ sections.
If substituting numeric types with type labels is currently If substituting numeric types with type labels is currently
supported by a given command, this feature will be mentioned on 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 <variable>` syntax.
.. note:: .. 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 The label map of only one type of interaction (atom, bond, etc.) may
be modified by a given *labelmap* command. Any number of 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 type; in this case, those types without a label must be referenced by
their numeric type. 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 Restrictions