A Julia package for representing system topologies for molecular simulations.
The package currently only supporting reading atom names, residues names, and
residue indices from a GROMACS-format .gro file. Other formats may be
supported in the future.
julia> using MolecularTopologies
julia> gro_path = joinpath(dirname(pathof(MolecularTopologies)), "../test/test.gro")
"/some/directories/MolecularTopologies.jl/src/../test/test.gro"
julia> topology = open(gro_topology, gro_path)
GroTopology(["CG1", "CG2", "CG3", "N", "CB", "CA", "OA", "P", "OP1", "OP2" … "HW2", "OW", "HW1", "HW2", "OW", "HW1", "HW2", "OW", "HW1", "HW2"], [1, 1, 1, 1, 1, 1, 1, 1, 1, 1 … 17141, 17142, 17142, 17142, 17143, 17143, 17143, 17144, 17144, 17144], ["DLPC", "DLPC", "DLPC", "DLPC", "DLPC", "DLPC", "DLPC", "DLPC", "DLPC", "DLPC" … "SOL", "SOL", "SOL", "SOL", "SOL", "SOL", "SOL", "SOL", "SOL", "SOL"])
julia> topology.atom_names[60]
"C2C"
julia> topology.residue_names[60]
"DLPC"
julia> topology.residue_indices[60]
2
julia> topology.atom_names[topology.residue_indices .== 10000]
3-element Array{String,1}:
"OW"
"HW1"
"HW2"