Class: OpenBabel::OBConversion

Inherits:
Object
  • Object
show all
Defined in:
lib/rubabel/molecule.rb

Constant Summary collapse

OUT_OPTS_SHORT = 
{
  no_element_coloring: :u,
  no_internal_specified_color: :U,
  black_bkg: :b,
  no_terminal_c: :C,
  draw_all_carbon: :a,
  no_molecule_name: :d,
  embed_mol_as_cml: :e,
  scale_to_bondlength_pixels: :p,
  size: :P, # single number of pixels (e.g., 300, but will take dims for png: ('300x250'))
  add_atom_index: :i,
  no_javascript: :j,
  wedge_hash_bonds: :w,
  no_xml_declaration: :x,
  aliases: :A,
}

Instance Method Summary collapse

Instance Method Details

#add_opts!(type = :gen, *opts) ⇒ Object

adds the opts to the type, where type is :gen, :out, or :in. takes opts as either a hash or a list:

# hash
obconv.add_opts!(:out, d: true, u: true, p: 10 ) 

# list
obconv.add_opts!(:out, :d, :u, [:p, 10] )

returns self



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# File 'lib/rubabel/molecule.rb', line 42

def add_opts!(type=:gen, *opts)
  opt_type = OpenBabel::OBConversion.const_get(type.to_s.upcase.<<("OPTIONS"))
  hash = 
    if opts.first.is_a?(Hash)
      opts.first
    else
      opts.inject({}) do |hsh,v| 
        if v.is_a?(Array)
          hsh[v[0]] = v[1]
        else
          hsh[v] = true
        end
        hsh
      end
    end
  hash.each do |k,v|
    next if v == false
    args = [ (OUT_OPTS_SHORT[k] || k).to_s, opt_type ]
    if v && (v != true)
      args << v
    end
    self.add_option(*args)
  end
  self
end