lib/PDB.rb
# active_set array of atoms that are in use
#
# :molecule => holds a hash, key is chain and value is Molecule class
#
active_set array of atoms that are in use
:molecule => holds a hash, key is chain and value is Molecule class
active_set array of atoms that are in use : molecule = > holds a hash key is chain and value is Molecule class
def center_molecule
      calculateCenteringCoordinates
      @active_set.each do |atom|
        atom.xpos = atom.xpos - @centering_coordinates[0]
        atom.ypos = atom.ypos - @centering_coordinates[1]
        atom.zpos = atom.zpos - @centering_coordinates[2]
      end
    end
def center_molecule calculateCenteringCoordinates @active_set . each do | atom | atom . xpos = atom . xpos - @centering_coordinates [ 0 ] atom . ypos = atom . ypos - @centering_coordinates [ 1 ] atom . zpos = atom . zpos - @centering_coordinates [ 2 ] end end
active_set array of atoms that are in use
:molecule => holds a hash, key is chain and value is Molecule class
active_set array of atoms that are in use : molecule = > holds a hash key is chain and value is Molecule class