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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 Description
""""""""""" """""""""""
.. versionadded:: TBD
Define alphanumeric type labels to associate with one or more numeric Define alphanumeric type labels to associate with one or more numeric
atom, bond, angle, dihedral or improper types. A collection of type 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. 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 <Howto_type_labels>` doc page for a general discussion of how type
labels can be used. labels can be used.
As explained on the Howto page, valid type labels can contain any Valid type labels may contain any alphanumeric character, but must not
alphanumeric character, but cannot start with a number. They can also start with a number. They can also contain other standard ASCII
contain standard characters such as square brackets "[" and "]", dash characters such as angular or square brackets '<' and '>' or '[' and
"-", underscore "_", plus "+" and equals "=" signs. Note that type ']', parenthesis '(' and ')', dash '-', underscore '_', plus '+' and
labels must be put in quotation marks if they contain the comment symbol '#'. 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 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 (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 type, it will be overwritten. Type labels must be unique; assigning
the same type label to multiple numeric types is not allowed. In some 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 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 that when type labels are used, that there is a label defined for
type-kind). *every* numeric type.
The *clear* option resets the labelmap and thus discards all previous The *clear* option resets the labelmap and thus discards all previous
settings. 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)); ASSERT_FALSE(atom->lmap->is_complete(Atom::ATOM));
BEGIN_HIDE_OUTPUT(); 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(); END_HIDE_OUTPUT();
ASSERT_TRUE(atom->lmap->is_complete(Atom::ATOM)); ASSERT_TRUE(atom->lmap->is_complete(Atom::ATOM));
ASSERT_EQ(atom->lmap->find("C1", Atom::ATOM), 1); ASSERT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);