Module to run molrep on a model
Molrep
(hklin, hklout, logfile, nmol, pdbin, pdbout, sgalternative, space_group, work_dir)[source]¶Bases: object
Class to run Molrep
Attributes
hklin |
The input hkl file |
logfile |
The logfile output |
pdbin |
The input pdb file |
pdbout |
The output pdb file |
sgalternative |
Whether to check for alternative space groups |
space_group |
The input space group |
work_dir |
The path to the working directory |
Methods
evaluate_results (results) |
Function to evaluate molrep results and move the result with the best contrast score to the output pdb |
molrep (key, logfile) |
Function to run molecular replacement using MOLREP |
run () |
Function to run molecular replacement using MOLREP |
evaluate_results
(results)[source]¶Function to evaluate molrep results and move the result with the best contrast score to the output pdb
Parameters: | results : dict
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Returns: | file
file
|
hklin
¶The input hkl file
logfile
¶The logfile output
molrep
(key, logfile)[source]¶Function to run molecular replacement using MOLREP
Parameters: | key : str
logfile :
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Returns: | file
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
|
---|
sgalternative
¶Whether to check for alternative space groups
space_group
¶The input space group
work_dir
¶The path to the working directory