toolbox.generate_resfile Namespace Reference

Classes
class	ResfileWriter

Functions
def	generate_resfile_from_pose
def	generate_resfile_from_pdb

Function Documentation

def toolbox.generate_resfile.generate_resfile_from_pdb	(		pdbfilename,
			resfilename,
			pack = True,
			design = False,
			input_sc = True,
			freeze = [],
			specific = {}
	)

  Writes a resfile for the PDB file <pdbfilename>  named  <resfilename>
     <pack> = True allows packing by default
     <design> = True allows design using all amino acids by default
     <input_sc> = True allows usage of the original side chain conformation
     <freeze> is an optional list of (pose) residue numbers to exclude
          (preserve the side chain conformations of these residues)
     <specific> is an optional dictionary with (pose) residue numbers as keys
          and resfile keywords as corresponding values
          (for setting individual residue options, it may be easier to add
          these numbers to freeze and edit the resfile manually)

example:
    generate_resfile_from_pdb('1YY8.pdb','1YY8.resfile')
See also:
    generate_resfile_from_pose
    Pose
    PackRotamersMover
    TaskFactory

References toolbox.generate_resfile.generate_resfile_from_pose().

Referenced by toolbox.generate_resfile.generate_resfile_from_pose().

def toolbox.generate_resfile.generate_resfile_from_pose	(		pose,
			resfilename,
			pack = True,
			design = False,
			input_sc = True,
			freeze = [],
			specific = {}
	)

Writes a resfile for  <pose>  named  <resfilename>
   <pack> = True allows packing by default
   <design> = True allows design using all amino acids by default
   <input_sc> = True allows usage of the original side chain conformation
   <freeze> is an optional list of (pose) residue numbers to exclude
        (preserve the side chain conformations of these residues)
   <specific> is an optional dictionary with (pose) residue numbers as keys
        and resfile keywords as corresponding values
        (for setting individual residue options, it may be easier to add
        these numbers to freeze and edit the resfile manually)

example:
    generate_resfile_from_pose(pose,'1YY8.resfile')
See also:
    Pose
    PackRotamersMover
    TaskFactory

References basic::options::OptionKeys::run.chain, toolbox.generate_resfile.generate_resfile_from_pdb(), basic::database.open(), and ObjexxFCL.rjust().

Referenced by toolbox.generate_resfile.generate_resfile_from_pdb(), and toolbox.generate_resfile.ResfileWriter.write_resfile().