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Make some functions more AD friendly #91

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Make some functions more AD friendly #91

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604e9ed
feat: make AD friendly iteration cheaply
DhairyaLGandhi Nov 17, 2023
e248b8b
feat: add AD iteration elsewhere
DhairyaLGandhi Nov 20, 2023
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10 changes: 5 additions & 5 deletions src/interface.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -136,7 +136,7 @@ should be a vector of vectors each containing `D` elements that are
`<:Unitful.Length`. If an index is passed or the action is on a `species`,
return only the position of the referenced `species` / species on that index.
"""
position(sys::AbstractSystem) = position.(sys) # in Cartesian coordinates!
position(sys::AbstractSystem) = map(position, sys.particles) # in Cartesian coordinates!
position(sys::AbstractSystem, index) = position(sys[index])


Expand All @@ -151,7 +151,7 @@ type should be a vector of vectors each containing `D` elements that are
return only the velocity of the referenced `species`. Returned value of the function
may be `missing`.
"""
velocity(sys::AbstractSystem) = velocity.(sys) # in Cartesian coordinates!
velocity(sys::AbstractSystem) = map(velocity, sys.particles) # in Cartesian coordinates!
velocity(sys::AbstractSystem, index) = velocity(sys[index])


Expand All @@ -163,7 +163,7 @@ velocity(sys::AbstractSystem, index) = velocity(sys[index])
Vector of atomic masses in the system `sys` or the atomic mass of a particular `species` /
the `i`th species in `sys`. The elements are `<: Unitful.Mass`.
"""
atomic_mass(sys::AbstractSystem) = atomic_mass.(sys)
atomic_mass(sys::AbstractSystem) = map(atomic_mass, sys.particles)
atomic_mass(sys::AbstractSystem, index) = atomic_mass(sys[index])


Expand All @@ -180,7 +180,7 @@ of identifying the type of a `species` (e.g. the element for the case of an atom
[`atomic_symbol`](@ref) may return a more unique identifier. For example for a deuterium atom
this may be `:D` while `atomic_number` is still `1`.
"""
atomic_symbol(sys::AbstractSystem) = atomic_symbol.(sys)
atomic_symbol(sys::AbstractSystem) = map(atomic_symbol, sys.particles)
atomic_symbol(sys::AbstractSystem, index) = atomic_symbol(sys[index])


Expand All @@ -197,7 +197,7 @@ of identifying the type of a `species` (e.g. the element for the case of an atom
[`atomic_symbol`](@ref) may return a more unique identifier. For example for a deuterium atom
this may be `:D` while `atomic_number` is still `1`.
"""
atomic_number(sys::AbstractSystem) = atomic_number.(sys)
atomic_number(sys::AbstractSystem) = map(atomic_number, sys.particles)
atomic_number(sys::AbstractSystem, index) = atomic_number(sys[index])

"""
Expand Down