Sha256: b73b3b07d5ee1360db33052d82b70a8615ff2177ffd52c5db12cf8ecb6652e61
Contents?: true
Size: 1.93 KB
Versions: 11
Compression:
Stored size: 1.93 KB
Contents
require 'openbabel'
module Rubabel
# A hash-like interface for dealing with tag data in molecules inspired by
# the MoleculeData implementation in pybel. This does not actually hash the
# data, it just reads it from the OBMol object each time and acts like a
# hash.
class MoleculeData
include Enumerable
OB_PAIR_DATA_TYPE = OpenBabel::OBPairData.new.get_data_type
OB_COMMENT_DATA_TYPE = OpenBabel::OBCommentData.new.get_data_type
DATA_TYPES = [OB_PAIR_DATA_TYPE, OB_COMMENT_DATA_TYPE]
attr_accessor :obmol
def initialize(obmol)
@obmol = obmol
end
def pair_data(&block)
block or return enum_for(__method__)
# TODO: should do this with an ob iterator
@obmol.get_data.each do |ob_gd|
if DATA_TYPES.include?( ob_gd.get_data_type )
block.call( OpenBabel.to_pair_data( ob_gd ) )
end
end
end
def each(&block)
block or return enum_for(__method__)
pair_data.each do |pd|
block.call [pd.get_attribute, pd.get_value]
end
end
def to_a
each.to_a
end
def size
pair_data.to_a.size
end
alias_method :length, :size
def [](key)
pair_data.find {|pd| pd.get_attribute == key }.get_value
end
# returns the val
def []=(key,val)
if key?(key)
OpenBabel.to_pair_data(@obmol.get_data(key)).set_value(val)
val
else
pd = OpenBabel::OBPairData.new
pd.set_attribute(key)
pd.set_value(val)
@obmol.clone_data(pd)
val
end
end
def key?(key)
pair_data.any? {|pd| pd.get_attribute == key }
end
def keys
pair_data.map(&:get_attribute)
end
def values
pair_data.map(&:get_value)
end
def delete(key, &block)
if key?(key)
val = self[key]
@obmol.delete_data( @obmol.get_data(key) )
val
else
block ? block.call : nil
end
end
end
end
Version data entries
11 entries across 11 versions & 1 rubygems