[cctbxbb] Fwd: Re: phenix.map_value_at_point does not work with ccp4 maps

Sorry if you get it twice... -------- Forwarded Message -------- Subject: Re: [cctbxbb] phenix.map_value_at_point does not work with ccp4 maps Date: Fri, 11 Dec 2015 09:51:27 -0800 From: Pavel Afonine To: cctbx mailing list , [email protected] Hi Takanori,

I encountered an error with phenix.map_value_at_point. It does not work when ccp4 maps are provided.

indeed! At present it only works with MTZ files. It is a trivial effort to extend it to accepting the map too. I will do it in a day or two (writing from airport..).

It works fine when an mtz file with map coefficients is provided.

As expected.

Probably this is related to the bug reported last September. http://phenix-online.org/pipermail/cctbxbb/2015-September/001155.html

Yes, maps are not expected in input!

It also has a problem that when there are multiple columns in an mtz file and the specified label does not match any of them, the last column is used without warning.

Hm.. this is not good, I will have a look!

phenix.fetch_pdb 3eml phenix.fetch_pdb -x 3eml phenix.maps 3eml.pdb 3eml-sf.cif

# Just to use the latest svn version cctbx.python ~/prog/dials/modules/cctbx_project/mmtbx/command_line/map_value_at_point.py point="1.0 2.0 3.0" 3eml_2mFo-DFc_map.ccp4

Default params::

label = None point = None resolution_factor = 0.25 scale = *sigma volume resolution = None low_resolution = None

Map values at specified points: Traceback (most recent call last): File "/mnt/wd_storage/nakane/prog/dials/modules/cctbx_project/mmtbx/command_line/map_value_at_point.py", line 162, in <module> run(sys.argv[1:]) File "/mnt/wd_storage/nakane/prog/dials/modules/cctbx_project/mmtbx/command_line/map_value_at_point.py", line 146, in run "%10.3f"%map_3d.eight_point_interpolation(point_frac)).strip() Boost.Python.ArgumentError: Python argument types in cctbx_maptbx_ext.eight_point_interpolation(double, tuple) did not match C++ signature: eight_point_interpolation(scitbx::af::const_ref >, scitbx::vec3<double>)

cctbx.python ~/prog/dials/modules/cctbx_project/mmtbx/command_line/map_value_at_point.py 3eml_map_coeffs.mtz point="1.0 2.0 3.0" label="2FOFCWT" # This works fine

cctbx.python ~/prog/dials/modules/cctbx_project/mmtbx/command_line/map_value_at_point.py 3eml_map_coeffs.mtz point="1.0 2.0 3.0" label="WRONG_LABEL" # but this also proceeds!

Thanks! I will investigate and get back to you! This is very valuable information. All the best, Pavel