Structural Crystallography in 1d

Documentation for package ‘crone’ version 0.1.1

anomalous_data	Theoretical scattering factors for all atomic species
atoms	Atom names and atomic number
atom_gauss	Gaussian atom
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 synthesis
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 workspace.
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.