relax a requirement

relax requirement that all labels for all interactions must be defined
This commit is contained in:
jrgissing
2021-03-20 22:58:52 -04:00
parent ffa46ad951
commit e21c63192a
6 changed files with 98 additions and 60 deletions

View File

@ -623,10 +623,10 @@ integers (1, not 1.0).
Type labels can be used to make data files more general, by defining
atom, bond, etc. types in terms of user-provided strings instead of
numbers. If a type label section exists for any one interaction
numbers. If a type label section exists for a given interaction
(atom, bond, angle, dihedral or improper), then all types must be
assigned a type label for all interactions. All type label sections
must come before any section that includes types. The numeric types
assigned a type label for that interaction. Type label sections must
come before any section that utilizes that type. The numeric types
listed in the *Atoms*, *Bonds*, etc. section are first converted into
their corresponding type label before being read into LAMMPS; type
labels cannot be directly substituted for numeric types used in data

View File

@ -109,8 +109,10 @@ from :doc:`fix property/atom <fix_property_atom>`.
The *nolabelmap* keyword requests that the default label map should
not be written to the data file (see the Type Label sections of
:doc:`read_data <read_data>` command for details). By default, if the
default label map is fully defined, i.e. every atom, bond, etc. type
has an associated type label, it is written to the data file.
default label map is fully defined for a given interaction, i.e. every
atom, bond, angle, dihedral or improper type has an associated type
label, then a type label section for that interaction is written to
the data file.
The *pair* keyword lets you specify in what format the pair
coefficient information is written into the data file. If the value