Hi, the problem is fixed. You can get it now from svn or next nightly build will have it. Also, I changed (hopefully improved and simplified the interface). To illustrate, here are a few examples: - compute map CC and 2mFo-DFc and mFo-DFc density values: -- overall and per residue or per atom (programs makes the choice): phenix.real_space_correlation m.pdb d.mtz -- overall and per atom: phenix.real_space_correlation m.pdb d.mtz detail=atom -- overall and per residue: phenix.real_space_correlation m.pdb d.mtz detail=residue -- you can specify which data from input file to use: phenix.real_space_correlation m.pdb d.mtz data_labels=FOBS -- you can choose to use neutron scattering table: phenix.real_space_correlation m.pdb d.mtz scattering_table=neutron -- force program to show cc and map values for H atoms (decision is made automatically otherwise): phenix.real_space_correlation m.pdb d.mtz detail=atom use_hydrogens=true -- you can specify maps to use, for example: phenix.real_space_correlation m.pdb d.mtz map_1.type=Fc map_2.type="2mFo-DFc" phenix.real_space_correlation m.pdb d.mtz map_1.type="12Fo - 9.75Fcalc" map_2.type="2mFo-DFc" Pavel On 8/20/12 11:42 AM, Bradley Hintze wrote:
Hey Phenix team,
I am trying to get real space correlation measurements for 1eao and ran into a problem.
$ phenix.fetch_pdb --mtz 1eao $ phenix.real_space_correlation 1eao.pdb 1eao.mtz
Multiple equally suitable arrays of observed xray data found.
Possible choices: 1eao.mtz:FOBS,SIGFOBS 1eao.mtz:F(+),SIGF(+),F(-),SIGF(-)
Please use .labels to specify an unambiguous substring of the target label.
Looking in the options for phenix.real_space_correlation it is unclear how to specify the labels for the reflection file. Any assistance on this would greatly be appreciated.
Thanks, Bradley