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 reset_extremes
      temp = "ATOM      1  N   ASP A   1       0.000   0.000   0.000  0.00  0.00           N"
      @extrema[0] = Atom.new(temp) 
      @extrema[0].xpos = -100000
      @extrema[1] = Atom.new(temp) 
      @extrema[1].xpos = 100000
      @extrema[2] = Atom.new(temp) 
      @extrema[2].ypos = -100000
      @extrema[3] = Atom.new(temp) 
      @extrema[3].ypos = 100000
      @extrema[4] = Atom.new(temp) 
      @extrema[4].zpos = -100000
      @extrema[5] = Atom.new(temp) 
      @extrema[5].zpos = 100000
      @abcdefgh[0] = -1000000  
      @abcdefgh[1] = -1000000  
      @abcdefgh[2] = -1000000  
      @abcdefgh[3] = -1000000  
      @abcdefgh[4] = 1000000   
      @abcdefgh[5] = 1000000   
      @abcdefgh[6] = 1000000   
      @abcdefgh[7] = 1000000   
      PDB::report_log("EXTREMA POINTS RESET")
    end
def reset_extremes temp = "ATOM      1  N   ASP A   1       0.000   0.000   0.000  0.00  0.00           N" @extrema [ 0 ] = Atom . new ( temp ) @extrema [ 0 ] . xpos = - 100000 @extrema [ 1 ] = Atom . new ( temp ) @extrema [ 1 ] . xpos = 100000 @extrema [ 2 ] = Atom . new ( temp ) @extrema [ 2 ] . ypos = - 100000 @extrema [ 3 ] = Atom . new ( temp ) @extrema [ 3 ] . ypos = 100000 @extrema [ 4 ] = Atom . new ( temp ) @extrema [ 4 ] . zpos = - 100000 @extrema [ 5 ] = Atom . new ( temp ) @extrema [ 5 ] . zpos = 100000 @abcdefgh [ 0 ] = - 1000000 @abcdefgh [ 1 ] = - 1000000 @abcdefgh [ 2 ] = - 1000000 @abcdefgh [ 3 ] = - 1000000 @abcdefgh [ 4 ] = 1000000 @abcdefgh [ 5 ] = 1000000 @abcdefgh [ 6 ] = 1000000 @abcdefgh [ 7 ] = 1000000 PDB :: report_log ( "EXTREMA POINTS RESET" ) 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
# holds max X # holds min X # holds max Y # holds min Y # holds max Z # holds min Z # 6 # 7 # 8 # 9 # 10 # 11 # 12 # 13