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clarify comments

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This commit is contained in:
Axel Kohlmeyer
2022-09-03 14:13:38 -04:00
parent fa1584cc17
commit 8d9adeef16
2 changed files with 13 additions and 8 deletions
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19
doc/src/labelmap.rst
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@ -26,6 +26,8 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
Define alphanumeric type labels to associate with one or more numeric
atom, bond, angle, dihedral or improper types. A collection of type
labels for all atom types, bond types, etc is stored as a label map.
@ -36,11 +38,14 @@ Bond Type Labels, etc. See the :doc:`Howto type labels
<Howto_type_labels>` doc page for a general discussion of how type
labels can be used.
As explained on the Howto page, valid type labels can contain any
alphanumeric character, but cannot start with a number. They can also
contain standard characters such as square brackets "[" and "]", dash
"-", underscore "_", plus "+" and equals "=" signs. Note that type
labels must be put in quotation marks if they contain the comment symbol '#'.
Valid type labels may contain any alphanumeric character, but must not
start with a number. They can also contain other standard ASCII
characters such as angular or square brackets '<' and '>' or '[' and
']', parenthesis '(' and ')', dash '-', underscore '_', plus '+' and
equals '=' signs and more. Note that type labels must be put in
quotation marks if they contain the '#' character when used in a context
where the '#' character would be interpreted as starting a comment like
in the LAMMPS input file.
A *labelmap* command can only modify the label map for one type-kind
(atom types, bond types, etc). Any number of numeric-type/type-label
@ -48,8 +53,8 @@ pairs may follow. If a type label already exists for a given numeric
type, it will be overwritten. Type labels must be unique; assigning
the same type label to multiple numeric types is not allowed. In some
cases, such as when reading and writing data files, it is required
that a type label be defined for every numeric type (within a given
type-kind).
that when type labels are used, that there is a label defined for
*every* numeric type.
The *clear* option resets the labelmap and thus discards all previous
settings.

2
unittest/commands/test_labelmap.cpp
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@ -105,7 +105,7 @@ TEST_F(SetTest, NoBoxAtoms)
ASSERT_FALSE(atom->lmap->is_complete(Atom::ATOM));
BEGIN_HIDE_OUTPUT();
command("labelmap atom 1 C1 2 N2 3 'O#' 1 C1 4 H#");
command("labelmap atom 1 C1 2 N2 3 'O#' 1 C1 4 H# 2 N3"); // second '#' starts comment
END_HIDE_OUTPUT();
ASSERT_TRUE(atom->lmap->is_complete(Atom::ATOM));
ASSERT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);