Names in other programs

This page gives the name each rietx parameter has in GSAS-II, GSAS, TOPAS and FullProf, and the unit conversions between them.

Each foreign name is one that rietx’s own readers and writers for that format use, and a test checks every name in the table against that code. An empty cell means rietx neither reads nor writes that quantity in that format. The conversions below the table are the ones the code applies.

The table

rietx	GSAS-II	GSAS	TOPAS	FullProf
phases.*.cell.a, b, c	Cell	ABC	a, b, c	a, b, c
phases.*.cell.alpha, beta, gamma	Cell	ANGLES	al, be, ga	alpha, beta, gamma
phases.*.atoms.*.x, y, z	atom row	atom record	x, y, z	X, Y, Z
phases.*.atoms.*.occ	atom row	atom record	occ	Occ
phases.*.atoms.*.biso	Uiso	atom record	beq	Biso
phases.*.atoms.*.u11 to u23			u11 to u23
phases.*.atoms.*.moment.crystalaxis_*			mlx, mly, mlz
phases.*.scale	Scale		scale	Scale
instrument.zero_shift	Zero		th2_offset	Zero
instrument.source.lines.*.wavelength	Lam, Lam1, Lam2		lo	Lambda1, Lambda2
instrument.source.lines.*.weight	I(L2)/I(L1)		la	Ratio
instrument.polarization	Polariz.		LP_Factor
instrument.profile.u, v, w	U, V, W	GU, GV, GW		U, V, W
instrument.profile.x	X	LX		Y
instrument.profile.y	Y	LY		X
instrument.geometry.axial_sl, axial_hl	SH/L	S/L, H/L	Finger_et_al
instrument.background.c*			bkg
phases.*.gauss_size				GauSiz
instrument.source.difc, difa, difb	difC, difA, difB
instrument.source.tzero	Zero
instrument.source.profile_tof.alpha1	alpha
instrument.source.profile_tof.beta0, beta1	beta-0, beta-1
instrument.source.profile_tof.sig0, sig1, sig2	sig-0, sig-1, sig-2

What each reader builds

The GSAS-II .gpx reader and the TOPAS reader each build a Structure from the cell, the atoms and their displacement parameters. GSAS-II’s instrument names come from its .instprm file, which rietx reads and writes separately. TOPAS’s instrument and profile names, and FullProf’s profile, zero and wavelength names, are written by rietx’s exporters and not read back. A TOPAS file’s size and strain macros, its 2θ corrections and its preferred orientation are reported when the file is read, and not carried.

Conversions

Caglioti U, V and W

GSAS-II and GSAS state a Gaussian variance in centidegrees². rietx states the Gaussian FWHM² in degrees², so rietx’s value is the GSAS-II value × 8 ln 2 × 10⁻⁴. FullProf’s U, V and W are FWHM² in degrees², the same as rietx’s.

Lorentzian X and Y

GSAS-II and GSAS state X and Y in centidegrees, so rietx’s value is theirs ÷ 100. FullProf swaps the letters. FullProf’s X is the tan θ term and its Y the 1/cos θ term, the reverse of rietx and GSAS-II. FullProf also states widths per phase, so its X is rietx’s y plus the phase’s lor_strain, and its Y is x plus lor_size.

Displacement parameter

GSAS-II and GSAS state Uiso, and B = 8π²·Uiso. TOPAS’s beq and FullProf’s Biso are B already.

Axial divergence

GSAS-II states one SH/L, the sum of the specimen and detector terms. Reading one splits it evenly between axial_sl and axial_hl, and writing one sums them. GSAS states S/L and H/L separately.

Polarisation

GSAS-II’s Polariz. is rietx’s K. TOPAS states an angle c in LP_Factor(c), and K = 1/(1 + cos² c).

Magnetic moment

TOPAS’s mlx, mly and mlz are components along the fractional axes. rietx’s crystal-axis component is each one times its own lattice parameter in Å.

Phase scale

A GSAS-II or GSAS scale does not compare with rietx’s, so rietx seeds its own on reading. TOPAS’s scale is read as the file states it by default. to_structure(scale="rietx") converts it with the file’s LP_Factor or its neutron flag.