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Functions
pyrosetta.toolbox.generate_resfile Namespace Reference

Functions

def generate_resfile_from_pose
 
def generate_resfile_from_pdb
 

Function Documentation

def pyrosetta.toolbox.generate_resfile.generate_resfile_from_pdb (   pdbfilename,
  resfilename,
  pack = True,
  design = False,
  input_sc = True,
  freeze = list(),
  specific = dict() 
)
Generate a resfile from a PDB file and write it to a file.

 Args:
     pdbfilename (str): the PDB filename to use to for resfile creation.

     pack (bool): True allows packing, False disallows. Defaults to True.

     design (bool): True allows design using all amino acids, False disables design.
        Defaults to False.

     input_sc (bool): Toggles the inclusion of the original side-chain conformations.
        Defaults to True.

    freeze (list): An optional list of residue numbers to exclude from packing and/or
        design.

    specific (dict): An optional dictionary with residue numbers and resfile keywords
        as key-value pairs.

References pyrosetta.toolbox.generate_resfile.generate_resfile_from_pose(), and pyrosetta.distributed.io.pose_from_file.

Referenced by pyrosetta.toolbox.generate_resfile.generate_resfile_from_pose().

def pyrosetta.toolbox.generate_resfile.generate_resfile_from_pose (   pack_or_pose,
  resfilename,
  pack = True,
  design = False,
  input_sc = True,
  freeze = list(),
  specific = dict() 
)
Generate a resfile from a pose and write it to a file.

Args:
    pack_or_pose (pyrosetta.rosetta.core.pose.Pose OR pyrosetta.distributed.packed_pose.PackedPose):
        the `Pose` instance to use to for resfile creation.

    pack (bool): True allows packing, False disallows. Defaults to True.

    design (bool): True allows design using all amino acids, False disables design.
        Defaults to False.

    input_sc (bool): Toggles the inclusion of the original side-chain conformations.
        Defaults to True.

    freeze (list): An optional list of residue numbers to exclude from packing and/or
        design.

    specific (dict): An optional dictionary with residue numbers and resfile keywords
        as key-value pairs.

References pyrosetta.toolbox.generate_resfile.generate_resfile_from_pdb(), fmt.join(), basic::options::OptionKeys::in::file.list, basic::database.open(), and ObjexxFCL.rjust().

Referenced by pyrosetta.toolbox.generate_resfile.generate_resfile_from_pdb().