Trace: • macros

# 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 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 | 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 |