New version: MolSimToolkit v1.24.0

[JuliaRegistrator]

• Registering package: MolSimToolkit
• Repository: https://github.com/m3g/MolSimToolkit.jl
• Created by: @lmiq
• Version: v1.24.0
• Commit: f38a94f9383d6d1212aa76aa5eb5fd745cfe42ae
• Reviewed by: @lmiq
• Reference: m3g/MolSimToolkit.jl@f38a94f#commitcomment-151819791
• Description: A set of tools for analyzing molecular dynamics simulations
• Release notes:

# New feature

The simulation object can be initialized with the `frames` keyword argument, which can be set to a range or a vector of indices of the frames. For example:

```julia-repl
julia> using MolSimToolkit, MolSimToolkit.Testing

julia> sim = Simulation(Testing.namd2_pdb, Testing.namd2_traj; frames=[1,3,5])
Simulation 
    Atom type: PDBTools.Atom{Nothing}
    PDB file: /home/leandro/.julia/dev/MolSimToolkit/test/data/namd/protein_in_water_tmao/structure.pdb
    Trajectory file: /home/leandro/.julia/dev/MolSimToolkit/test/data/namd/protein_in_water_tmao/trajectory.dcd
    Total number of frames: 20
    Frames to consider: 1, 3, 5
    Number of frames to consider: 3
    Current frame: nothing
```

This allows computing properties from any subset of the frames of the simulations. For example, to compute the average dihedral angle of the first two residues of the example file above, only considering the selected frames, one would do, as before:

```julia-repl
julia> using PDBTools

julia> d1 = select(atoms(sim), "residue 1 and backbone");

julia> d2 = select(atoms(sim), "residue 2 and backbone")
   Array{Atoms,1} with 4 atoms with fields:
   index name resname chain   resnum  residue        x        y        z occup  beta model segname index_pdb
      13    N     CYS     A        2        2   -6.351  -14.461   -5.695  1.00  0.00     1    PROT        13
      15   CA     CYS     A        2        2   -5.113  -13.737   -5.466  1.00  0.00     1    PROT        15
      22    C     CYS     A        2        2   -4.610  -13.207   -6.811  1.00  0.00     1    PROT        22
      23    O     CYS     A        2        2   -4.443  -13.972   -7.759  1.00  0.00     1    PROT        23

julia> average_dihedrals(sim, [d1, d2])
2-element Vector{Float64}:
 -13.971039748471016
 -34.44560612678544
```

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