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When creating MoleculPairPotential information of identical atoms is lost.
using PotentialFitting using PotentialCalculation m1 = MoleculeIdenticalInformation{AtomOnlySymbol}(["A","A","B","C","D"]) m2 = MoleculeIdenticalInformation{AtomOnlySymbol}(["E"]) push!(m1.identical,(1,2)) mpp = MoleculePairPotential(m1,m2, LJ)
Produces
julia> mpp.mol1.identical Identical(Set[Set([1]), Set([2]), Set([3]), Set([4]), Set([5])]) julia> m1.identical Identical(Set[Set([2, 1]), Set([3]), Set([4]), Set([5])])
Issue seems to stem from MoleculePairPotential.mol1 having defined type. When there is no type definition everythin works as intended.
A hack around this was implemented in 7f259e7 but a better way needs to be done.
ps. This might be a issue in Julia itself and would be good idea to explore this more.
The text was updated successfully, but these errors were encountered:
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When creating MoleculPairPotential information of identical atoms is lost.
Produces
Issue seems to stem from MoleculePairPotential.mol1 having defined type. When there is no type definition everythin works as intended.
A hack around this was implemented in 7f259e7 but a better way needs to be done.
ps. This might be a issue in Julia itself and would be good idea to explore this more.
The text was updated successfully, but these errors were encountered: