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…e log file still appears in the log files section.
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I have reverted to draft. I have decided the report should be prettier. |
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I see no easy way to override the |
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As requested in https://github.com/ccp4/ccp4i2-issues/issues/111 an Areaimol task.
This task offers:
DIFFMODE OFFfunctionality to calculate SAS and produce output file with either atom, residue averaged orGXGRATIO"normalised" areas in "B-factor" column.DIFFMODE IMOLto calculate surface of intermoleculat contacts using a symmetry translation in each direction. Output can be by atom or residue averaged.DIFFMODE COMPAREto compare the surface area of 2 models. The residue numbers must be matched in order for this to work. Output can be by atom or residue averaged.EXCLUDEkeyword for space separated list of residue types to exclude from calculation.NB.
DIFFMODE WATERSis not supported because it does not appear to work. TheWATERexample in$CCP4/examples/unix/runnable/areaimol.examcrashes when running from command line.