Import, export, and visualisation

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Revision as of 17:26, 3 January 2018 by Kuprov (talk | contribs) (Data export and plotting)

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Spinach is not intended to be a data processing package. The functions listed below assist in importing simulation settings and exporting simulation results into formats that are readable to data processing software.

Tensor visualisation

cst_display.m – visualizes chemical shielding tensors and their eigensystems.

hfc_display.m – visualizes hyperfine coupling tensors and their eigensystems.

Data import

fatty_acid.m - a reasonable approximation to a fatty acid spin system.

gparse.m – a parser for Gaussian03 and Gaussian09 calculation logs.

g2spinach.m – converts gparse.m output into Spinach input structures.

karplus_fit.m – performs Karplus coefficient estimation from a Gaussian J-coupling scan.

killcross.m - zeroes the specified rows and columns of a matrix.

killdiag.m - zeroes out the diagonal of a 2D spectrum.

nuclacid.m - nucleic acid data import from PDB and BMRB data.

oparse.m - a parser for ORCA logs.

ocparse.m - a parser for ORCA cubes.

parsexml.m - converts an XML file into a Matlab structure.

protein.m – protein data import from PDB and BMRB data.

s2spinach.m – reads SIMPSON spin system specification and converts it into Spinach format.

strychnine.m – returns Spinach input structures for the spin system of strychnine.

x2spinach.m - reads SpinXML files and forms Spinach data structures.

Data export and plotting

axis_1d.m - axis ticks for plotting 1D spectra.

bwr_cmap.m - blue-white-red colour map with white at zero.

crop_2d.m - Crops 2D spectra to user-specified ranges.

fid2ascii.m – writes out 1D, 2D and 3D free induction decays generated by Spinach as ASCII files.

int_2d.m – 2D spectral integration utility.

molplot.m – stick plots of molecules.

mri_plot_2d.m - MRI image plotting with a black-and-white colour map.

plot_1d.m – 1D spectral plotting utility.

plot_2d.m – 2D spectral plotting utility.

plot_3d.m – 3D spectral plotting utility.

s2json.m - writes out JSON files that can be read by MestreNova.

slice_2d.m – displays slices of 2D spectra.

volplot.m – volumetric ploting.

zoom_3d.m - zooming into 3D data cubes.

Artefact removal

destreak.m – reduces streak artefacts in 2D and 3D NMR spectra.

External calls

bootstrap.m - creates an empty spin_system structure that allows many Spinach functions to be used externally.

Version 2.1, authors: Ilya Kuprov