hikari.scripts.r1_map

Functions

r1_map(a, b, c, al, be, ga[, space_group, axis, ...])

Calculate and draw a r1 map for a given crystal in diamond anvil cell

Module Contents

hikari.scripts.r1_map.r1_map(a, b, c, al, be, ga, space_group='P1', axis='', fix_scale=False, histogram=True, opening_angle=35, orientation=None, path='~/sortav.lst', output_quality=3, resolution=1.2, wavelength='MoKa')[source]

Calculate and draw a r1 map for a given crystal in diamond anvil cell (DAC) with a given opening angle, as a function of crystal orientation.

The script accepts unit cell & space group information, runs SHELXL, and reads value of R1 after single refinement. Results are logged into text files and drawn with gnuplot or matplotlib, depending on settings.

For further detail concerning r1_map, its basis and uses, refer to hikari.scripts.potency_map(), as well as selected terminology described in this paper.