wrapper script for easy command-line refmac refinement with extensible options.
By default, refinement is repeated until atoms stop moving. Easiest thing to do is simply provide a *.pdb and *.mtz file on the command line and it will do the rest. Output file is always refmacout.pdb and refmacout.mtz. Best Rwork and Rfree trials are automatically saved, as are the last 10 iterations. Log files sumarize the results: refmac_Rplot.txt : appended with the most recent R factors and geometry stats. refmac_shifts.txt : appened with largest shifts since the last iteration refmac_scales.txt : scale factors for model and bulk solvent Partial structures for externally supplied bulk solvent are automatically detected and incorporated. Ligands supplied as any number of *.cif files on the command line are automatically run through libcheck and incorporated. Other options include: F000 estimation anomalous refinement pruning of atoms with too-high B factors pruning of atoms that refine to zero occupancy limit maximum shifts of xyz, B or occupancy with either clipping or overall scale-back incremental nudge to occupancy for atoms with highest and lowest B factors. Support for maximum run time for use in cluster environments.