fix __eq__ for special blocks

rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

https://rinikerlab.github.io/PyGromosTools/

MIT License

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fix eq for special blocks #129

Closed MTLehner closed 2 years ago

MTLehner commented 2 years ago

Some blocks need special attention and should maybe override the eq methode the inherit from the generic_block

[x] FORCEFIELD
[x] MAKETOPVERSION
[ ] DISTANCERESSPEC
[ ] MPERTATOM
[ ] PERTATOMPARAM
[x] TIMESTEP
[x] TITLE
[x] GENBOX
[ ] PERTDATA
[ ] RESIDUENAMELIB
[ ] ATOMNAMELIB
[x] _topology_block
[x] _iterable_gromos_block
[ ] repex_system

MTLehner commented 2 years ago

Not all of these necessarily need a override but we should check it

MTLehner commented 2 years ago

@SchroederB I checked

FORCEFIELD
MAKETOPVERSION
TIMESTEP
TITLE
GENBOX
_topology_block
_iterable_gromos_block

It seems to work fine. Do you want to check the rest manually?

MTLehner commented 2 years ago

All these should be covered by the new test in release 3

@SchroederB can we close this issue?

RiesBen commented 2 years ago

The unchecked blocks I guess where not checked? Looks like they were written by me. I did not check them yet.

rinikerlab / PyGromosTools

fix __eq__ for special blocks #129

fix eq for special blocks #129