In general the con file format is great. However, there is a dependence on the Atom ID which is currently implicit, it determines the ordering of components, and therefore the order of counts and masses in the header as well.
There are a few options here:
Store Atomic ID in the Matter object explicitly, and use its ordering (current behavior)
This is implicitly enforced but it is a bit awkward
Would make it easier to ensure consistency wrt LAMMPS if this is explicit
Choose a default order, e.g. say the atomic mass order
Programmatically easier, but then mapping to say, LAMMPS might need more work
Basically for the first case, Matter needs some rework, so this is part of #170.
In general the
con
file format is great. However, there is a dependence on the Atom ID which is currently implicit, it determines the ordering of components, and therefore the order of counts and masses in the header as well.There are a few options here:
Basically for the first case, Matter needs some rework, so this is part of #170.