Topics

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• Known Errors and workarounds

• Alternative space group settings

• Anisotropic crystallite size

• Anisotropic temperature factors

• Automating multiple refinements

• Background polynomial

• Background, straight line segments

• Bond valence restraints

• CIF file output

• CIF to INP format

• Command line running

• Command line commands to know

• Concatenate strings in input file and autonumber output files

• Conjugate Gradient versus SVD or LU decomposition

• Controlling number of cycles in continue_after_convergence

• Converting Q data files to 2Th data files

• optional sections #define and #prm

• del parameter

• Emission Profile Modelling

• Fixing background during refinement

• Get coordinates

• Get() values

• hkl dependent peak shapes

• List command #list

• Lorentz and Polarisation Factors

• Magnetic Refinements

• Mass attenuation coefficient corresponding to XRF results

• Matching a rigid body to a known fragment

• Nickel filter and background steps

• Noise simulation - Version 5

• OpenGL, 3D Viewing of atoms

• Outputting publication quality plots

• Outputting publication quality plots using EXPGUI

• Parameter dependences

• PDF fitting

• Pawley refinement and background fitting

• Penalties and restraints

• Powgen peak shape

• Refining/Setting Weight Percents directly

• Resources

• Retrieving coordinates of negative Fourier peaks

• Rigid Body - Matching to a known fragment

• Rwp jumps, continue_after_convergence, etc

• Saving OUT files as a function of Run_Number

• Scope and where to put parameters

• Sequential Refinements

• Set up on university computer

• Simplifying INP files - Refining on 1000s of patterns simultaneously

• Stacking faults

• String equations

• Structure solution

• Tagging objects with local and using Prm_There in for {} constructs

• Time of flight (tof) ISIS instrument standard files

• Time of flight (tof) peak fitting

• Test Page

• TLS refinement

• Updates

• User Meetings

• Using jEdit

• WPPM Macros