Structural Crystallography in 1d
Gaussian atom
Suggests unit cell side, a, based on atom content
Simulation of 1D diffraction pattern
Error function for real values
Expand content of asymmetric unit to whole unit cell
Find optimal wavelength for anomalous phasing
From structure factors to density using Fourier synthesis
Heaviside function (step function)
From density to structure factors using inverse Fourier synthesis
Constant normalizing wrapped gaussian
Load anomalous data for a specific chemical element
Load observed structure factors from 1D structure data in workspace.
Load 1D structure data in workspace.
Find local maxima in a vector of real values.
Plot of absorption curves
Read data from a reflections file
Read unit cell content (atom and coordinates).
Reduce content of unit cell to asymmetric unit.
Scattering factor for 1D gaussian atoms
Generation of structure factors with errors
Standardise reflections data
Organise atom data in a standard format for later use
Structure of gaussian atoms
Calculation of structure factors
Write structure factors to a reflections file
Write atomic coordinates to a file.
Functions to carry out the most important crystallographic calculations for crystal structures made of 1d Gaussian-shaped atoms, especially useful for methods development. Main reference: E. Smith, G. Evans, J. Foadi (2017) <doi:10.1088/1361-6404/aa8188>.