simbad.mr.molrep_mr module¶

Module to run molrep on a model

class Molrep(enant, hklin, logfile, nmol, pdbin, pdbout, space_group, work_dir)[source]¶

Bases: object

Class to run Molrep

Attributes:	enant : bool Whether to check for enantimophic space groups hklin : str The input hkl file logfile : str The logfile output pdbin : str The input pdb file pdbout : str The output pdb file space_group : str The input space group work_dir : str The path to the working directory

Methods

molrep(hklin, pdbin, key, logfile)	Function to run molecular replacement using MOLREP
run()	Function to run molecular replacement using MOLREP

enant¶

Whether to check for enantimophic space groups

hklin¶

The input hkl file

logfile¶

The logfile output

static molrep(hklin, pdbin, key, logfile)[source]¶

Function to run molecular replacement using MOLREP

Parameters:	hklin : str Path to input hkl file pdbin : str Path to input pdb file key : str MOLREP keywords logfile : Path to output log file
Returns:	file The output pdb from MOLREP file The output log file

nmol¶

The number of molecules to look for

pdbin¶

The input pdb file

pdbout¶

The output pdb file

run()[source]¶

Function to run molecular replacement using MOLREP

Returns:	file The output pdb from MOLREP

space_group¶

The input space group

work_dir¶

The path to the working directory

check_contrast(logfile)[source]¶

Check the logfile of the job for the contrast value

Parameters:	logfile : str Path to the logfile
Returns:	float Contrast score in log file