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Python-based Hierarchical ENvironment for Integrated Xtallography
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Running SOLVE/RESOLVE in PHENIX

Author(s)
Purpose
Usage
Running SOLVE/RESOLVE from the command-line or in a script.
Literature
Additional information

Author(s)

  • SOLVE/RESOLVE: Tom Terwilliger

Purpose

SOLVE and RESOLVE can be run directly in the PHENIX environment. This feature is normally only for advanced SOLVE/RESOLVE users who want to access the keywords in SOLVE/RESOLVE directly.

Usage

Running SOLVE/RESOLVE from the command-line or in a script.

  • You can run solve with the command:
    phenix.solve
    
    This command will set the environmental variables CCP4_OPEN, SYMOP, SYMLIB, and SOLVEDIR and will run solve. If you want to run a different size of solve, then you can specify:
    phenix.solve --giant
    
    For a bigger version still, choose --huge, for biggest, --extra_huge.

  • Running resolve or resolve_pattern is similar:
    phenix.resolve
    phenix.resolve_pattern
    

  • Running solve/resolve from a command file is simple. Here is a command file to run resolve:
    phenix.resolve<<EOD
    hklin solve.mtz
    labin FP=FP SIGFP=SIGFP PHIB=PHIB FOM=FOM HLA=HLA HLB=HLB HLC=HLC HLD=HLD
    solvent_content 0.43
    database 5
    EOD
    

Literature

Additional information

All the solve/resolve keywords are available in the PHENIX versions of solve and resolve. See the full documentation for solve/resolve at http://solve.lanl.gov/ .