User Macros

The links in the table are to different macros that users have contributed (most are taken from the collection at Please feel free to add your own macros. Follow the format of one of the pages already created (or look at formatting_macros). Please add enough documentation that others can follow it! Try and keep the table roughly alphabetical. More detailed instructions are available on how to add a macro.

The page all_macros contains many macros in a single file.

You can just copy/paste a macro into an INP file OR (not and!) place it in “” which is in the main topas directory. Note that you topas will throw an exception if a macro is defined twice. You can learn the syntax by looking at the predefined macros which are in There's also a great forum post on this by Matthew Rowles.

Title Description Contributed by
Abs_Lobanov Absorption correction for TOF neutrons Pamela Whitfield
adp_no_limits Remove positive definite limits on adps Alan Coelho
adps with symmetry constraints Put symmetry constraints on ADPs Matthew Rowles
Alternative Goodness of Fit Alternative Goodness of Fit Matthew Rowles
Anisotropic_hkl Anisotropic broadening correction based on the Alan Coelho reply in the Riet List on 31 Oct 2008 Carlos Paiva-Santos and Selma G Antonio
Anisotropic_broadening Anisotropic broadening correction based on an antiphase boundaries description by Her, Stephens et al Emma McCabe and John S. O. Evans
Anisotropic_crystallite_size Anisotropic broadening correction for triaxial-ellipsoids/elliptic-cylinders/cuboids Dominique Ectors
Atomic_Number Returns the atomic number of an atomic symbol and calculate total electron number in unit cell Tony Wang
bkg_file User-supplied background from a file Phil Chater
Bkg_GSAS_f2 Cosine fourier series background function (GSAS#2) Pamela Whitfield
Bkg_GSAS_f5 GSAS background function #5 (low Q air-scatter) Pamela Whitfield
Bkg_GSAS_f6 GSAS background function #6 (low Q air-scatter and high Q diffuse scattering) Pamela Whitfield
Out_GSAS_f2 Output coefficients for cosine fourier series (GSAS#2) Pamela Whitfield
Out_GSAS_f5 Output coefficients for GSAS background #5 Pamela Whitfield
Out_GSAS_f6 Output coefficients for GSAS background function #6 Pamela Whitfield
capillary absorption Sabine capillary absorption John Evans
DAC_Abs_Correction Diamond anvil cell absorption correction Martin Fisch
Damp GSAS-style damping factors Phil Chater
Debye-Scherrer_Specimen_Displacement Capillary displacement correction (Debye-Scherrer) Matthew Rowles
Direct-Derivation Method QPA Quantitative phase analysis by the Direct-Derivation Methodology Matthew Rowles
DS_Capillary_SD Capillary displacement correction (Debye-Scherrer) Pamela Whitfield
EoS_Macro Determine equation of state parameters Martin Etter and Robert E. Dinnebier
Fixed_Incident_Beam A collections of corrections for use with flat-plate samples with a fixed angle incident beam Matthew Rowles
Flat-plate transmission Macros to deal with intensity, absorption, and specimen displacement Matthew Rowles
FCF_Vesta Shelx LIST 3 like FCF file for Vesta Martin Fisch
Fourier maps Input file for superflip to calculate Fourier map Lynne McCusker
gem_instrumental_peakshape Gem tof peak shape Bill David
Get_Distance Get_Angle Get the distance between two sites and report it in the .inp file John Evans
H_ride Ride H atoms in organic structures Alan Coelho
Inel_Flat_Plate_V1 Fixed sample angle I & disp. correct'n V1 Ian Madsen
Inel_Flat_Plate_V2 Fixed sample angle I & disp. correct'n V2 Ian Madsen
Insert_Peak Add a peak to a Rietveld fit John Evans
Integral breadth Find the integral breadth of some various peak shapes Matthew Rowles
K-Factor K-Factor Quantification Martin Fisch
Linear interpolation GSAS-style linear interpolation background functions Phil Chater
Mass attenuation coefficient Calculate the mass attenuation coefficient of a mixture given an elemental composition Matthew Rowles
Out_CIF_crystalmaker Output cif with adps for crystalmaker John Evans
Out_CIF_ADPs_diamond Cif with adps that diamond will read directly Pamela Whitfield
Out_CIF_diamond Cif with Bisos that diamond will read directly Pamela Whitfield
Out_CIF_mag Output magnetic CIF John Evans and Emma McCabe
Out_Out_General_CIF_test More general cif output Alex McClennan
Out_pdCIF pdCIF output with a focus on multi-pattern,multi-str Matthew Rowles
Out_Dif Generate dif file in uxd format for Bruker eva software John Evans
Out_Gnuplot_ Produce hkl labels and plots to use in gnuplot John Evans
Out_min_max Output coordinates in controlable formats John Evans
Out_PowderCIFDataBlock Output fit data in IUCr-friendly CIF Pamela Whitfield
Out_with_suffix Versatile output for multipattern files Martin Fisch
Out_xtl Simple xtl format for various packages John Evans
Out_Int&Out_Ins Export .int data and .ins instruction file for RIETAN-FP & Dysnomia to calculate 3D e-cloud using MEM Tony Wang
Out_MEM Export .mem data and .prf preference file for Dysnomia to calculate 3D e-cloud using MEM Tony Wang
PDF macros A collection of macros for use with PDF data in TOPASv6 Phil Chater
peak_shapes Various peak shapes for various means Matthew Rowles
Preferred_Orientation Generalised March-Dollase PO corrections Matthew Rowles
Refine_Weight_Percentage Set or refine weight percentages directly Matthew Rowles
Robust_refinement_xye Robust Refinement Peter Stephens
Sequential refinements Refine multipattern datasets - Version 6 Matthew Rowles
Sequential refinements - save phase pattern Extract certain phase contribution from a set of patterns - Version 6 Tony Wang
Space_Group_Number Returns Space Group Number based on SGCOM5.txt Tony Wang
Stephens peakshape Anisotropic peak broadening Peter Stephens
Texture_Index Texture index from spherical harmonics coefficients - Version 5 Pamela Whitfield
TOF_Powder_extinction Extinction correction for TOF neutrons Pamela Whitfield
tof_sample_peakshape Sample contribution to tof peak shape John Evans
Variable_Divergence_lpsd Variable divergence correction with lpsd convolution Matthew Rowles
Weight percentage in original Get the weight percentages in the original specimen when using an internal standard Matthew Rowles
wifd_mic , wifd_mic_new tof peak shape GEM Bill David
wifd_pkshape tof peak shape HRPD Bill David
write_atoms Write out coordinates for Atoms John Evans
write_atoms_adp Write atoms for .inp with adps for Atoms John Evans
wppm_macros WPPM macros for TOPAS Paolo Scardi
xml_from_xdds Create xml output files from TOPAS for input into other software Phil Chater

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