Rosetta  2020.37
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Functions | Variables
mp_ddG Namespace Reference

Functions

def main
 Main - Add Membrane to Pose, Compute ddG. More...
 
def compute_ddG
 Compute ddG of mutation in a protein at specified residue and AA position. More...
 
def mutate_residue
 
def print_ddG_breakdown
 Print ddG breakdown from the pose Extract weighted energies from the native and mutated pose. More...
 
def print_score_labels_to_file
 Get header for ddG breakdown output Save the score labels, to be printed at the top of the output breakdown file. More...
 
def convert_array_to_str
 Convert an array to a space deliminted string Save the score labels, to be printed at the top of the output breakdown file. More...
 

Variables

tuple _script_path_ = os.path.dirname( os.path.realpath(__file__) )
 

Function Documentation

def mp_ddG.compute_ddG (   pose,
  sfxn,
  resnum,
  aa,
  repack_radius,
  sc_file 
)

Compute ddG of mutation in a protein at specified residue and AA position.

References mutate_residue(), print_ddG_breakdown(), round(), and test.T120_core.sfxn.

Referenced by main().

def mp_ddG.convert_array_to_str (   array)

Convert an array to a space deliminted string Save the score labels, to be printed at the top of the output breakdown file.

References main().

Referenced by print_ddG_breakdown(), and print_score_labels_to_file().

def mp_ddG.main (   args)
def mp_ddG.mutate_residue (   pose,
  mutant_position,
  mutant_aa,
  pack_radius,
  pack_scorefxn 
)
def mp_ddG.print_ddG_breakdown (   native_pose,
  mutated_pose,
  sfxn,
  resnum,
  aa,
  fn 
)

Print ddG breakdown from the pose Extract weighted energies from the native and mutated pose.

Calculate the ddG of each and print the component-wise ddG vlaues

References convert_array_to_str(), basic::options::OptionKeys::in::file.file, basic::options::OptionKeys::mh::filter.filter, ObjexxFCL.len(), basic::options::OptionKeys::relax::range.range, and round().

Referenced by compute_ddG().

def mp_ddG.print_score_labels_to_file (   native_pose,
  sfxn,
  fn 
)

Get header for ddG breakdown output Save the score labels, to be printed at the top of the output breakdown file.

References convert_array_to_str(), basic::options::OptionKeys::in::file.file, basic::options::OptionKeys::mh::filter.filter, ObjexxFCL.len(), basic::options::OptionKeys::relax::range.range, and pyrosetta.bindings.pose.translate().

Referenced by main().

Variable Documentation

tuple mp_ddG._script_path_ = os.path.dirname( os.path.realpath(__file__) )