sergio-santos-group / ProtoSyn.jl

A Julia-based framework for molecular modelling
https://sergio-santos-group.github.io/ProtoSyn.jl/stable/
GNU Affero General Public License v3.0
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State.energy.comp as a dictionary or structure parameters #22

Closed JosePereiraUA closed 5 years ago

JosePereiraUA commented 5 years ago

State.energy.comp can be:

mutable struct Energy <: AbstractEnergy
    total::Float64
    comp::Dict{String, Float64}
end

or

mutable struct Energy <: AbstractEnergy
    total::Float64
    bonds::Float64
    angles::Float64
    dihedrals::Float64
    coulomb::Float64
    (...)
end
JosePereiraUA commented 5 years ago

As of bdcc9ac17d5fd584a114ebe54cb31f62f6948c98 (May 3):