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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 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
numeric-type/type-label pairs may follow. If a type label already numeric-type/type-label pairs may follow. If a type label already
exists for a given numeric type, it will be overwritten. Assigning the exists for a given numeric type, it will be overwritten. Types labels
same type label to multiple numeric types is permitted; how this must be unique; assigning the same type label to multiple numeric
ambiguity is treated may depend on the feature utilizing type labels. types is not permitted. There does not need to be a type label
There does not need to be a type label associated with every numeric associated with every numeric type; in this case, those types without
type; in this case, those types without a label must be referenced by a label must be referenced by their numeric type.
their numeric type.
For certain features, it is necessary to be able to extract the 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 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 Restrictions
"""""""""""" """"""""""""
This command must come after the simulation box is defined by a Type labels cannot contain the symbols '#' or '*'. This command must
:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`, or come after the simulation box is defined by a :doc:`read_data <read_data>`,
:doc:`create_box <create_box>` command. :doc:`read_restart <read_restart>`, or :doc:`create_box <create_box>`
command.
Related commands Related commands
"""""""""""""""" """"""""""""""""

2
src/label_map.cpp
View File

@ -101,6 +101,8 @@ void LabelMap::modify_lmap(int narg, char **arg)
std::string slabel(arg[iarg++]); std::string slabel(arg[iarg++]);
if (isdigit(slabel[0])) if (isdigit(slabel[0]))
error->all(FLERR,"Type labels cannot start with a number"); 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; (*labels)[itype-1] = slabel;
} }
} }