phenix.model_vs_data: compute model, data and model-to-data fit statistics.

phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics. P.V. Afonine, R.W. Grosse-Kunstleve, V.B. Chen, J.J. Headd, N.W. Moriarty, J.S. Richardson, D.C. Richardson, A. Urzhumtsev, P.H. Zwart, P.D. Adams J. Appl. Cryst. 43, 677-685 (2010).
  • File with reflection data (Fobs or Iobs), and R-free flags (optionally);
  • label(s) selecting which reflection data arrays should be used (in case there are multiple choices in input file, there is no need to provide labels otherwise);
  • PDB file with input model;
  • some other optional parameters.
Usage examples:
  1. phenix.model_vs_data model.pdb data.hkl
  2. phenix.model_vs_data model.pdb data.hkl f_obs_label="F" r_free_flags_label="FREE"
  3. phenix.model_vs_data model.pdb data.hkl scattering_table=neutron
  4. phenix.model_vs_data model.pdb data.hkl map="2mFo-DFc"
  5. phenix.model_vs_data model.pdb data.hkl map="3Fo-2Fc" map="mFo-DFc"

Note: Map type string: [p][m]Fo+[q][D]Fc[filled]. Examples: 2mFo-DFc, 3.2Fo-2.3Fc, Fc, anom, fo-fc, etc.

Default params:

f_obs_label = None
r_free_flags_label = None
scattering_table = wk1995 it1992 *n_gaussian neutron
map = None
high_resolution = None
comprehensive = False
dump_result_object_as_pickle = False
ignore_giant_models_and_datasets = True
skip_twin_detection = False
unmerged_data = None
unmerged_labels = None
n_bins = 20