Closed BvB93 closed 1 year ago
Merging #299 (c180d34) into master (b348650) will decrease coverage by
0.10%
. The diff coverage is57.89%
.
@@ Coverage Diff @@
## master #299 +/- ##
==========================================
- Coverage 74.65% 74.55% -0.10%
==========================================
Files 71 71
Lines 8111 8144 +33
Branches 1719 1725 +6
==========================================
+ Hits 6055 6072 +17
- Misses 1614 1626 +12
- Partials 442 446 +4
Impacted Files | Coverage Δ | |
---|---|---|
FOX/io/_top_concat.py | 59.52% <9.09%> (-3.54%) |
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FOX/recipes/top.py | 73.91% <50.00%> (-1.09%) |
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FOX/io/_read_top.py | 79.94% <82.60%> (-0.06%) |
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Adds
FOX.TOPContainer
support for the GROMACSpairs_nb
directive, which is used for specifying explicit non-bonded pairs for atoms that are either more than 3 bonds removed or are not indirectly connected by any bonds at all.This includes:
TOPContainer.pairs_nb
attributeTOPContainer.concatenate.pairs_nb()
function for manually adding newpairs_nb
entriesTOPContainer.generate_pairs_nb()
function for automatically generating all pairs given a set of atoms and bonds.