anomalous_data | Theoretical scattering factors for all atomic species |
atom_gauss | Gaussian atom |
atoms | Atom names and atomic number |
choose_a | Suggests unit cell side, a, based on atom content |
diffraction | Simulation of 1D diffraction pattern |
erf | Error function for real values |
expand_to_cell | Expand content of asymmetric unit to whole unit cell |
fluorescent_scan | Find optimal wavelength for anomalous phasing |
fousynth | From structure factors to density using Fourier synthesis |
heaviside | Heaviside function (step function) |
invfousynth | From density to structure factors using inverse Fourier... |
Kgauss | Constant normalizing wrapped gaussian |
load_anomalous_data | Load anomalous data for a specific chemical element |
load_data | Load observed structure factors from 1D structure data in... |
load_structure | Load 1D structure data in workspace. |
local_maxima | Find local maxima in a vector of real values. |
plot_absorption_curves | Plot of absorption curves |
read_h | Read data from a reflections file |
read_x | Read unit cell content (atom and coordinates). |
reduce_to_asu | Reduce content of unit cell to asymmetric unit. |
scafac | Scattering factor for 1D gaussian atoms |
SFobs | Generation of structure factors with errors |
standardise_fdata | Standardise reflections data |
standardise_sdata | Organise atom data in a standard format for later use |
structure_gauss | Structure of gaussian atoms |
strufac | Calculation of structure factors |
write_h | Write structure factors to a reflections file |
write_x | Write atomic coordinates to a file. |
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