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.
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.