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feat: handle shift potential boolean in IO
1 parent 0c0c5be commit 4574b08

1 file changed

Lines changed: 7 additions & 5 deletions

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src/IO/IO.jl

Lines changed: 7 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -131,7 +131,7 @@ function get_model(data, i::Int, j::Int)
131131
m = data[key]
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if m["name"] == "GeneralKG"
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rcut = get(m, "rcut", nothing)
134-
134+
135135
return GeneralKG(m["epsilon"], m["sigma"], m["k"], m["r0"];
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filter_kwargs(
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:rcut => get(m, "rcut", nothing),
@@ -146,7 +146,9 @@ function get_model(data, i::Int, j::Int)
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elseif m["name"] == "LennardJones"
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return LennardJones(m["epsilon"], m["sigma"];
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filter_kwargs(
149-
:rcut => get(m, "rcut", nothing))...)
149+
:rcut => get(m, "rcut", nothing),
150+
:shift_potential => get(m, "shift_potential", true),
151+
)...)
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else
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error("Model $(m["name"]) is not implemented")
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return nothing
@@ -156,7 +158,7 @@ end
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function read_bonds(data, N, format::Arianna.Format)
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selrow = get_selrow(format, N, 1)
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bonds_data = data[N+selrow:end]
159-
161+
160162
if length(bonds_data) == 0
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error("No bonds found in the file")
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else
@@ -306,7 +308,7 @@ function formatted_string(num::Real, digits::Integer)
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end
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308310
function write_position(io, position, digits::Int)
309-
for position_i in position
311+
for position_i in position
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formatted_position_i = formatted_string(position_i, digits)
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print(io, " ")
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print(io, formatted_position_i)
@@ -360,4 +362,4 @@ function Arianna.store_lastframe(io, system::Molecules, t, format::Arianna.Forma
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return nothing
361363
end
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363-
end # module IO
365+
end # module IO

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