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update docs
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lmiq committed Dec 15, 2023
1 parent 9395d5f commit 1bc25fe
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6 changes: 6 additions & 0 deletions docs/src/index.md
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[Packmol.jl](https://github.com/m3g/Packmol.jl) is in very early stages of development.

## See also

[MolSimToolkit.jl/Packmol-Input-Creator](https://m3g.github.io/MolSimToolkit.jl/stable/system_setup/#Packmol-Input-Creator)

# Reference

```@docs
run_packmol
```
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12 changes: 6 additions & 6 deletions src/rigid_body.jl
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"""
#=
eulermat(beta, gamma, theta, deg::String)
$(INTERNAL)
Expand All @@ -15,7 +15,7 @@ That means: `beta` is a counterclockwise rotation around `x` axis.
`gamma` is a counterclockwise rotation around `y` axis.
`theta` is a counterclockwise rotation around `z` axis.
"""
=#
function eulermat(beta, gamma, theta, deg::String)
if deg != "degree"
error("ERROR: to use radians just omit the last parameter")
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@test Packmol.eulermat(0.0, 0.0, π) [-1 0 0; 0 -1 0; 0 0 1]
end

"""
#=
move!(x::AbstractVector, newcm::AbstractVector, beta, gamma, theta)
$(INTERNAL)
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Translates and rotates a molecule according to the desired input center of coordinates and Euler rotations modifyies the vector x.
"""
=#
function move!(x::AbstractVector{T}, newcm::T, beta, gamma, theta) where {T<:SVector}
cm = mean(x)
A = eulermat(beta, gamma, theta)
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SVector{3,Float64}[[-0.5, 0.0, 0.0], [0.5, 0.0, 0.0]]
end

"""
#=
random_move!(x_ref::AbstractVector{T},
irefatom::Int,
unitcell,
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Function that generates a new random position for a molecule.
The new position is returned in `x_new`, a previously allocated array.
"""
=#
function random_move!(
x::AbstractVector{<:SVector{3}},
irefatom::Int,
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@lmiq lmiq commented on 1bc25fe Dec 15, 2023

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Release notes:

  • Fixed call with input file without path (in current directory).

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