force-h2020 / force-bdss-plugin-gromacs

Gromacs BDSS data sources, as well as a stand-alone wrappers around Gromacs tools.
MIT License
0 stars 0 forks source link

FEAT: Introduce new IParticle classes and refactor of GromacsFragment #30

Closed flongford closed 4 years ago

flongford commented 4 years ago

This PR takes further steps towards introducing generic chemical objects described in #26 , following on from #27. We now introduce several interface / base classes that can be used as a general representation of a single or collection of particles:

Consequently, the following refactoring has taken place:

Additional changes include

codecov[bot] commented 4 years ago

Codecov Report

Merging #30 into master will increase coverage by <.01%. The diff coverage is 98.76%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #30      +/-   ##
==========================================
+ Coverage    98.7%   98.71%   +<.01%     
==========================================
  Files          65       72       +7     
  Lines        2170     2249      +79     
  Branches      138      158      +20     
==========================================
+ Hits         2142     2220      +78     
- Misses         16       17       +1     
  Partials       12       12
Impacted Files Coverage Δ
force_gromacs/io/gromacs_coordinate_reader.py 95.08% <100%> (+0.16%) :arrow_up:
...ources/molecule/tests/test_molecule_data_source.py 100% <100%> (ø) :arrow_up:
force_gromacs/chemicals/tests/test_molecule.py 100% <100%> (ø) :arrow_up:
force_gromacs/chemicals/gromacs_particle.py 100% <100%> (ø)
...ources/fragment/tests/test_fragment_data_source.py 100% <100%> (ø) :arrow_up:
...macs/data_sources/fragment/fragment_data_source.py 100% <100%> (ø) :arrow_up:
force_gromacs/chemicals/i_particle.py 100% <100%> (ø)
...macs/data_sources/molecule/molecule_data_source.py 100% <100%> (ø) :arrow_up:
...e_gromacs/io/tests/test_gromacs_topology_writer.py 100% <100%> (ø) :arrow_up:
...ation_builders/tests/test_gromacs_topology_data.py 100% <100%> (ø) :arrow_up:
... and 24 more

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 688677e...2b10ca8. Read the comment docs.