Differences

This shows you the differences between two versions of the page.

--- macros [2021/12/23 13:24] – adding a new page rowlesmr3
+++ macros [2025/01/10 13:09] (current) – johnsoevans
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+====== User Macros ======
+The links in the table are to different macros that users have contributed (most are taken from the collection at [[http://www.dur.ac.uk/john.evans/topas_academic/macros.inc]]).  Please feel free to add your own macros.  Follow the format of one of the pages already created (or look at [[how_to_contribute#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 "local.inc" 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 topas.inc.  There's also a great forum post on this by Matthew Rowles.
+\\
+^ Title                  ^ Description                                ^ Contributed by ^
+| [[[[Abs_Lobanov|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                |
+| [[alt._gof|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                |
+| [[Atomic_Weight|Atomic_Weight]]      |Returns the atomic weight of an atomic symbol and calculate Cell_Z: number of molecules 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       |
+| [[Insert_Peak_hkl]]        | Add a peak to pattern at 2-theta fixed by hkl                   | 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|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       |
+| [[https://github.com/pachater/topas/blob/master/pdf.inc|PDF macros]] | A collection of macros for use with [[pdf_fitting|PDF data in TOPASv6]] | Phil Chater |
+| [[peak_shapes]]        | Various peak shapes for various means                   | Matthew Rowles |
+| [[pkshape_DC1]]        | Peak shape for area detector diffractometer             | Dimitry Chernyshove and John Evans |
+| [[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|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 |