-
Notifications
You must be signed in to change notification settings - Fork 0
MoleculePairPotential has problem with identical atoms #3
Copy link
Copy link
Open
Labels
bugSomething isn't workingSomething isn't working
Description
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.
Reactions are currently unavailable
Metadata
Metadata
Assignees
Labels
bugSomething isn't workingSomething isn't working