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:

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.

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.

phenix.fmodel model.pdb high_resolution=1.5 algorithm=direct

is similar to "1)" but the Fcalc are computed using direct summation algorithm.

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.

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.

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 }.

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.

phenix.fmodel model.pdb reflection_data.mtz data_column_label="FOBS,SIGMA"

similar to "7)", where the specific data array is selected.

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.