Module to run REFMAC on a model
Refmac
(hklin, hklout, logfile, pdbin, pdbout, work_dir)[source]¶Bases: object
Class to run refmac
Examples
>>> from simbad.mr.refmac_refine import Refmac
>>> refmac = Refmac('<hklin>', '<hklout>', '<logfile>', '<pdbin>', '<pdbout>', '<work_dir>')
>>> refmac.run('<ncyc>')
Files relating to the REFMAC run will be contained within the work_dir however the location of the output hkl, pdb and logfile can be specified.
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Methods
refmac (hklin, hklout, pdbin, pdbout, …) |
Function to run refinement using REFMAC |
run (type[, ncyc]) |
Function to run refinement using REFMAC |
hklin
¶The input hkl file
hklout
¶The output hkl file
logfile
¶The logfile output
pdbin
¶The input pdb file
pdbout
¶The output pdb file
refmac
(hklin, hklout, pdbin, pdbout, logfile, key)[source]¶Function to run refinement using REFMAC
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Returns: |
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run
(type, ncyc=30)[source]¶Function to run refinement using REFMAC
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work_dir
¶The path to the working directory