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phenix.fmodel: a tool to compute structure factors, Fmodel:

Fmodel = scale * exp(AnisoScale) * (Fcalc + k_sol * exp(-b_sol*s^2/4) * Fmask) where:
  • Fmodel - total model structure factor (complex value)
  • AnisoScale = -ht*A(-1)*b_cart*A(-1)th/4
  • h - column vector with Miller indices
  • A - orthogonalization matrix
  • b_cart - anisotropic scale matrix
  • t and (-1) denotes transposition and inversion operations
  • scale - overall scale factor
  • Fcalc - structure factors calculated from atomic model
  • k_sol and b_sol - Flat Bulk solvent model parameters
  • Fmask - structure factors calculated from bulk solvent mask
Usage examples:
  1. phenix.fmodel model.pdb high_resolution=1.5 will result in a file containing complete set of Fmodel = Fcalc computed from atomic model up to 1.5A resolution.

  2. phenix.fmodel model.pdb scale=2 k_sol=0.35 b_sol=50 b_cart="1 2 3 0 4 7" high_res=1.5 low_res=10 will result in a file containing complete set of Fmodel computed using the above formula in resolution range 1.5-20.0A.

  3. phenix.fmodel model.pdb high_resolution=1.5 algorithm=direct is similar to "1)" but the Fcalc are computed using direct summation algorithm.

  4. phenix.fmodel model.pdb high_res=1.5 format=cns label=FOBS type=real r_free=0.1 will result in CNS formatted file containing complete set of amplitudes of Fmodel = Fcalc computed up to 1.5A resolution, labelled as FOBS, and free-R flags with 10% of test reflections. This is a typical command to simulate Fobs.

  5. phenix.fmodel model.pdb high_res=1.5 scattering_table=neutron will result in a file containing complete set of Fmodel = Fcalc computed from atomic model up to 1.5A resolution using neutron scattering table.

  6. phenix.fmodel model.pdb parameters.txt will result in a structure factor file, where Fmodel were computed using parameters defined in parameters.txt file. The parameters.txt file can contain all or any subset of parameters listed below. Note, that each { must have a matching one }.

  7. phenix.fmodel model.pdb reflection_data.mtz will result in a file containing a set of Fmodel = Fcalc that will match the set of Miller indices of the data in reflection_data.mtz file.

  8. phenix.fmodel model.pdb reflection_data.mtz data_column_label="FOBS,SIGMA" similar to "7)", where the specific data array is selected.

  9. phenix.fmodel model.pdb reflection_data.mtz twin_law="l,-k,h" twin_fraction=0.3 generates twin data set (real type) with given twin law and fraction.

See below for complete list of available parameters.