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support operation on combatible ResidueContribution objects #56

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Dec 2, 2024
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support operation on combatible ResidueContribution objects #56

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24 changes: 20 additions & 4 deletions src/tools/residue_contributions.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -217,11 +217,24 @@ function ResidueContributions(
end

function _check_identity_of_residues(rc1::ResidueContributions, rc2::ResidueContributions)
if rc1.xticks != rc2.xticks
throw(ArgumentError("The residues in the two ResidueContributions objects differ."))
end
if rc1.d != rc2.d
throw(ArgumentError("The distances in the two ResidueContributions objects differ."))
throw(ArgumentError("""\n
Cannot operate on these contributions: the distance vectors in the two ResidueContributions objects differ.

"""))
end
if length(rc1) != length(rc2)
throw(ArgumentError("""\n
Cannot operate on these contributions: the number of residues in the two ResidueContributions objects differ.

"""))
end
if rc1.xticks[2] != rc2.xticks[2]
@warn """\n
The residue tick labels in the two ResidueContributions objects differ.
The resulting tick labels will be from the first object.

""" _file=nothing _line=nothing
end
return nothing
end
Expand Down Expand Up @@ -663,6 +676,9 @@ end
@test_throws ArgumentError ResidueContributions(result, select(atoms, "protein and resname XXX"))
@test_throws ArgumentError ResidueContributions(result, SoluteGroup("ALA"))

# Sum contributions of different, but compatible, objects (throws a warning message):
@test sum(rc[1:10] + rc[11:20]).residue_contributions ≈ sum(rc[1:20]).residue_contributions

acidic_residues = select(atoms, "protein and acidic")
basic_residues = select(atoms, "protein and basic")
protein = AtomSelection(select(atoms, "protein"), nmols=1,
Expand Down
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