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Reference: 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). Inputs: - 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[kick][filled]. Examples: 2mFo-DFc, 3.2Fo-2.3Fc, Fc, anom, fo-fc_kick, etc. sf_obs_label = None .type = str r_free_flags_label = None .type = str scattering_table = wk1995 it1992 *n_gaussian neutron .type = choice map = None .type = str .multiple = True high_resolution = None .type = float comprehensive = False .type = bool dump_result_object_as_pickle = False .type = bool ignore_giant_models_and_datasets = True .type = bool skip_twin_detection = False .type = bool .expert_level = 3 unmerged_data = None .type = path unmerged_labels = None .type = str n_bins = 20 .type = int cC sU|s|dIJntjjtƒ}|sD|jddd|ƒn|sQ|Jn|S(NsDefault params:: tprefixs tout(tiotbxtphiltparsetmaster_params_strR“(R€R3tparsed((sA/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/model_vs_data.pytdefaultsTs smmtbx.model_vs_datai€8i@Bg‰@c EC s( ddl} t|ƒdks-|dgkrN|tIJtd|dtƒdStd|dtƒ} tƒ} tjd|d|d| ƒ} | j j ƒ} | j }t|ƒdkrÃt dƒ‚n| j }|dkrçt d ƒ‚nt| jƒdkr t d ƒ‚n| j}td |d |ƒ}tjƒj ƒ}| jdk rY| j|_n| jdk rz| j|j_n| jdk r˜| j|_ntjd 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