[phenixbb] Phenix.ligandfit is not happy with my labels

Nathaniel Echols NEchols at lbl.gov
Wed Feb 24 10:29:27 PST 2010

On Feb 24, 2010, at 10:23 AM, ucbccka wrote:
> *********************************
> Sorry, input labels or map type unclear for
>      phaser_1.1_refmac1.mtz
> For lig_map_type=pre_calculated_map_coeffs supply F and PHI (optionally FOM)
> (or 2FOFCWT and PH2FOFCWT)
> For lig_map_type=fo-fc_difference_map supply one column label for FP
> For lig_map_type=fobs_map supply one column label for FP
> Please specify which lig_map_type above you would like and also specify the
> necessary input column labels for your map like one of these samples:
> input_labels="FP"
> input_labels="2FOFCWT PH2FOFCWT"
> input_labels="FP PHIB FOM"
> *************************************
> phenix.ligandfit data=phaser_1.1_refmac1.mtz
> model=phaser_1.1_refmac1.pdb ligand=ATP.pdb input_labels="DELFWT

What happens when you add "lig_map_type=pre_calculated_map_coeffs"

> I even used the GUI, it recognises all the pairs of labels giving me the
> options to look at each map if I want and then..... complains that my
> labels are unclear.

Might be a bug - I'll see if I can reproduce this.  Could you please send me (not the list) the log file from the GUI run?


Nathaniel Echols
Lawrence Berkeley Lab
NEchols at lbl.gov

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