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Model vs. Data

Compare the PDB model to the diffraction data.


Usage: ffxc ModelvsData [-AhpStUw] [--rmo] [--sf] [--aRadBuffer=0.75] [--FSigFCutoff=-1.0] [--nBins=10] [--nResidueBFactor=0] [--sigmaATol=0.05] [--sol=POLYNOMIAL] [--wA=1.0] [--xrayScaleTol=1.0e-4] [-B=1.0] [-G=0.6] [-m=coordinates] [-R=-1] [-X=<data> <data> <data>]... files...
Compare the PDB model to the diffraction data.
    files...                    PDB and Diffraction input files.
    --aRadBuffer=0.75           Set the distance beyond the atomic radius to evaluate scattering (A).
    --FSigFCutoff=-1.0          F / SigF cutoff (-1.0 is no cutoff).
    --nBins=10                  The number of refection bins.
    --nResidueBFactor=0         Number of residues per B-factor. 0 uses atomic B-factors (default).
    --rmo, --refineMolOcc       Refine on molecules.
    --sf, --splineFit           Use a resolution dependent spline scale.
    --sigmaATol=0.05            Sigma A optimization tolerance.
    --sol, --solvent=POLYNOMIAL Bulk solvent scattering model [Polynomial/Gaussian/Binary/None]
    --wA, --dataWeight=1.0      The weight of the real space data (wA).
    --xrayScaleTol=1.0e-4       X-ray scale optimization tolerance.
-A, --allGaussians              Use all defined Gaussiansfor atomic scattering density (the default is to use the top 3).
-B, --bSimWeight=1.0            B-Factor similarity weight.
-G, --sampling=0.6              The number of grid spaces per Angstrom for the scattering FFT grid.
-h, --help                      Print this help message.
-m, --mode=coordinates          Refinement mode: coordinates, bfactors and/or occupancies.
-p, --maps                      Output sigmaA weighted 2Fo-Fc and Fo-Fc electron density maps.
-R, --rFreeFlag=-1              R-Free Flag value (-1 attempts to auto-determine from the data).
-S, --solventGridSearch         Perform a grid search for optimal bulk solvent parameters.
-t, --timings                   Perform FFT timings.
-U, --addAnisoU                 Add Anisotropic B-Factors to refinement.
-w, --mtz                       write out MTZ containing structure factor coefficients.
-X, --data=<data> <data> <data> Specify input data filename, its weight (wA) and if its from a neutron experiment (e.g. -X filename 1.0 false).