Class: Bio::PDB::ChemicalComponent

Inherits:
Object
  • Object
show all
Defined in:
lib/bio/db/pdb/chemicalcomponent.rb

Overview

Bio::PDB::ChemicalComponet is a parser for a entry of the PDB Chemical Component Dictionary.

The PDB Chemical Component Dictionary is available in deposit.pdb.org/het_dictionary.txt

Defined Under Namespace

Classes: Record

Constant Summary collapse

DELIMITER =

delimiter for reading via Bio::FlatFile

RS = "\n\n"

Instance Attribute Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize(str) ⇒ ChemicalComponent

Creates a new object.



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 124

def initialize(str)
  @data = str.split(/[\r\n]+/)
  @hash = {}

  #Flag to say whether the current line is part of a continuation
  cont = false
  
  #Goes through each line and replace that line with a PDB::Record
  @data.collect! do |line|
    #Go to next if the previous line was contiunation able, and
    #add_continuation returns true. Line is added by add_continuation
    next if cont and cont = cont.add_continuation(line)

    #Make the new record
    f = Record.get_record_class(line).new.initialize_from_string(line)
    #p f
    #Set cont
    cont = f if f.continue?
    #Set the hash to point to this record either by adding to an
    #array, or on it's own
    key = f.record_name
    if a = @hash[key] then
      a << f
    else
      @hash[key] = [ f ]
    end
    f
  end #each
  #At the end we need to add the final model
  @data.compact!
end

Instance Attribute Details

#data ⇒ Object (readonly)

all records in this entry as an array.



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 157

def data
  @data
end

#hash ⇒ Object (readonly)

all records in this entry as an hash accessed by record names.



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 160

def hash
  @hash
end

Instance Method Details

#conect ⇒ Object

Returns an hash of bindings of atoms. Note that each white spaces are stripped for atom symbols.



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 193

def conect
  unless defined? @conect
    c = {}
    @hash["CONECT"].each do |e|
      key = e.name.to_s.strip
      unless key.empty?
        val = e.other_atoms.collect { |x| x.strip }
        #warn "Warning: #{key}: atom name conflict?" if c[key]
        c[key] = val
      end
    end
    @conect = c
  end
  @conect
end

#entry_id ⇒ Object

Identifier written in the first line “RESIDUE” record. (e.g. CMP)



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 163

def entry_id
  @data[0].hetID
end

#formul ⇒ Object

The chemical formula of the chemical component. Returns a string (or nil, if the entry is something wrong).



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 187

def formul
  @hash["FORMUL"][0].text
end

#hetnam ⇒ Object

The name of the chemical component. Returns a string (or nil, if the entry is something wrong).



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 181

def hetnam
  @hash["HETNAM"][0].text
end

#hetsyn ⇒ Object

Synonyms for the comical component. Returns an array of strings.



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 168

def hetsyn
  unless defined? @hetsyn
    if r = @hash["HETSYN"]
      @hetsyn = r[0].hetSynonyms.to_s.split(/\;\s*/)
    else
      return []
    end
  end
  @hetsyn
end

#record(name = nil) ⇒ Object

Gets all records whose record type is name. Returns an array of Bio::PDB::Record::* objects.

if name is nil, returns hash storing all record data.

Example: p pdb.record(‘CONECT’) p pdb.record



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# File 'lib/bio/db/pdb/chemicalcomponent.rb', line 218

def record(name = nil)
  name ? @hash[name] : @hash
end