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enforce unique labels when using labelmap command

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This commit is contained in:
Jacob Gissinger
2021-11-15 23:24:57 -05:00
parent 5bc399c22b
commit c4330298e1
2 changed files with 11 additions and 9 deletions
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18
doc/src/labelmap.rst
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@ -56,12 +56,11 @@ Type Label sections.
The label map of only one type of interaction (atom, bond, etc.) may
be modified by a given *labelmap* command. Any number of
numeric-type/type-label pairs may follow. If a type label already
exists for a given numeric type, it will be overwritten. Assigning the
same type label to multiple numeric types is permitted; how this
ambiguity is treated may depend on the feature utilizing type labels.
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.
exists for a given numeric type, it will be overwritten. Types labels
must be unique; assigning the same type label to multiple numeric
types is not permitted. 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
@ -95,9 +94,10 @@ substring "::". The default label map has no prefix.
Restrictions
""""""""""""
This command must come after the simulation box is defined by a
:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`, or
:doc:`create_box <create_box>` command.
Type labels cannot contain the symbols '#' or '*'. This command must
come after the simulation box is defined by a :doc:`read_data <read_data>`,
:doc:`read_restart <read_restart>`, or :doc:`create_box <create_box>`
command.
Related commands
""""""""""""""""

2
src/label_map.cpp
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@ -101,6 +101,8 @@ void LabelMap::modify_lmap(int narg, char **arg)
std::string slabel(arg[iarg++]);
if (isdigit(slabel[0]))
error->all(FLERR,"Type labels cannot start with a number");
if (search(slabel,(*labels),ntypes) != -1)
error->all(FLERR,"Type label already exists: types labels must be unique");
(*labels)[itype-1] = slabel;
}
}