FullProf, GSAS-II and the commercial programs refine crystal structures from laboratory X-ray, synchrotron and neutron powder patterns. Each one has strengths the others lack. This project first studies three of the most used (FullProf, GSAS-II and Jana2020) and records what they share and what is unique to each. It then designs and builds a native macOS app: a refinement core, a live cycle-by-cycle plot, interactive graphics, the complete space-group tables, a control-file builder and an editor made for the control and output files. This site holds the brief, that study, the design, the log, the release notes and the manuals.
No line of the core is written before the study closes. For each program: what it refines, with which peak shapes, backgrounds and corrections; how the user drives it (control file, GUI, scripting); what it shows while it runs; and what only it can do. The result is a feature matrix: the common set every serious refinement program has, and the union of the unique features. The design is drawn from that matrix.
Findings, decisions with their reasons, and the work done. Newest first.
Nine candidates, five shortlisted on measured evidence (L008), three studied (L009).
Named in the brief. Fortran engine driven by a .pcr control file, with WinPLOTR for the live cycle-by-cycle plot, EdPCR for editing the control file, and a suite of satellite tools. Strong in magnetic structures and neutron data.
Named in the brief (GSAS). Python with compiled kernels and a wxPython GUI; successor of GSAS/EXPGUI. Covers the whole path from 2D images to refinement, sequential and parametric refinement, and scripting.
Commercial. Fundamental-parameters peak shapes and a macro language for the input file; widely used for quantitative phase analysis and for restraints and rigid bodies.
Free. Modulated and composite structures, magnetic symmetry, powder and single crystal in one program.
Commercial. Phase identification with the ICDD and COD databases and Rietveld refinement aimed at routine laboratory work.
Free. Combined analysis: texture, residual stress and microstructure together with the crystal structure.
Free. A GUI around BGMN, with peak shapes computed from the instrument geometry; aimed at quantitative phase analysis.
Free. Rietveld and whole-pattern fitting, maximum-entropy method with Dysnomia, linked with VESTA.
Commercial. The Rigaku instrument suite's analysis package, with Rietveld refinement.
The founding request is on the Brief page verbatim and organised into numbered requirements, none left out. Every later page says which requirements it serves.
The programs that inspire the app are studied from their manuals and papers, each claim with its source, on the Background pages.
tools/build.py rebuilds the navigation, the brief, the long list, the log and the release notes from data/*.yml on each render. Decisions go in the log the day they are taken.
The manual follows the releases: how to use the app, and the core's theoretical basis, each equation pointing to the code that implements it.