diff --git a/src/Atom.jl b/src/Atom.jl index 932451d..8c9fa9f 100644 --- a/src/Atom.jl +++ b/src/Atom.jl @@ -29,25 +29,30 @@ Fields: ```jldoctest julia> using PDBTools -julia> pdb = readPDB(PDBTools.TESTPDB); # testing PDB file - -julia> printatom(pdb[1]) +julia> atoms = readPDB(PDBTools.SMALLPDB) + Array{Atoms,1} with 35 atoms with fields: index name resname chain resnum residue x y z occup beta model segname index_pdb - 1 N ALA A 1 1 -9.229 -14.861 -5.481 0.00 0.00 1 PROT 1 - -julia> resname(pdb[1]) + 1 N ALA A 1 1 -9.229 -14.861 -5.481 0.00 0.00 1 - 1 + 2 HT1 ALA A 1 1 -10.048 -15.427 -5.569 0.00 0.00 1 - 2 + 3 HT2 ALA A 1 1 -9.488 -13.913 -5.295 0.00 0.00 1 - 3 + ⋮ + 33 OD2 ASP A 3 3 -6.974 -11.289 -9.300 1.00 0.00 1 - 33 + 34 C ASP A 3 3 -2.626 -10.480 -7.749 1.00 0.00 1 - 34 + 35 O ASP A 3 3 -1.940 -10.014 -8.658 1.00 0.00 1 - 35 + +julia> resname(atoms[1]) "ALA" -julia> chain(pdb[1]) +julia> chain(atoms[1]) "A" -julia> element(pdb[1]) +julia> element(atoms[1]) "N" -julia> mass(pdb[1]) +julia> mass(atoms[1]) 14.0067 -julia> position(pdb[1]) +julia> position(atoms[1]) 3-element StaticArraysCore.SVector{3, Float64} with indices SOneTo(3): -9.229 -14.861