labelmap doc update, for reference
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@ -19,7 +19,7 @@ Examples
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.. code-block:: LAMMPS
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.. code-block:: LAMMPS
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labelmap atom 3 carbon
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labelmap atom 3 carbon
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labelmap bond 1 c1,c2 2 c1,hc
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labelmap bond 1 [c1][c2] 2 [c1][hc]
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Description
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Description
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"""""""""""
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"""""""""""
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@ -39,11 +39,12 @@ sections.
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If substituting numeric types with type labels is currently
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If substituting numeric types with type labels is currently
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supported by a given command, this feature will be mentioned on
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supported by a given command, this feature will be mentioned on
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that command's doc page.
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that command's doc page. Or, for input script commands, type labels
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can be processed using :doc:`variable <variable>` syntax.
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.. note::
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.. note::
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Type labels must begin with a letter.
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Type labels cannot start with a number.
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The label map of only one type of interaction (atom, bond, etc.) may
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The label map of only one type of interaction (atom, bond, etc.) may
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be modified by a given *labelmap* command. Any number of
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be modified by a given *labelmap* command. Any number of
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@ -55,6 +56,17 @@ There does not need to be a type label associated with every numeric
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type; in this case, those types without a label must be referenced by
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type; in this case, those types without a label must be referenced by
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their numeric type.
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their numeric type.
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For certain features, it is necessary to be able to extract the
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atom types that make up a given bond, angle, dihedral or improper. The
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standard way to write multi-atom interaction types is to enclose the
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constituent atom types in brackets. For example, a bond type between
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atom type 'C' and 'H' is written as:
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.. code-block:: LAMMPS
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bond_style harmonic
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bond_coeff [C][H] 80.0 1.2
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----------
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----------
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Restrictions
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Restrictions
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