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GSAS-II Developer’s Documentation
The documentation here is intended for those wishing to extend the
capabilities within the GSAS-II framework, for scientists/students
working to understand how
GSAS-II works, or for people wishing to develop scripting applications
using the GSAS-II Python API (module GSASIIscriptable
). Note that most
data structures used in GSAS-II are defined in module GSASIIobj
.
For information on downloading/installing GSAS-II, please see the GSAS-II home page: https://subversion.xray.aps.anl.gov/trac/pyGSAS. To learn how to use GSAS-II, please see the tutorials, which can be accessed from the GSAS-II Help menu or from this web page: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/help/Tutorials.html.
Argonne Information:: Argonne has assigned Software Invention #SF-22-147 to GSAS-II.
Documentation Version:
This documentation was prepared from GSAS-II version 5579
Contents:
- 1. GSAS-II Requirements and Options
- 2. Main routine: GSASII.py
- 3. GSASIIobj: Data objects & Docs
- 3.1. Summary/Contents
- 3.2. Variable names in GSAS-II
- 3.3. Constraints Tree Item
- 3.4. Covariance Tree Item
- 3.5. Phase Tree Items
- 3.6. Rigid Body Objects
- 3.7. Space Group Objects
- 3.8. Phase Information
- 3.9. Powder Diffraction Tree Items
- 3.10. Powder Reflection Data Structure
- 3.11. Single Crystal Tree Items
- 3.12. Single Crystal Reflection Data Structure
- 3.13. Image Data Structure
- 3.14. Parameter Dictionary
- 3.15. Texture implementation
- 3.16. ISODISTORT implementation
- 3.17. Parameter Limits
- 3.18. GSASIIobj Classes and routines
- 4. GSAS-II Utility Modules
- 4.1. GSASIIpath: locations & updates
- 4.2. GSASIIlog: Logging of “Actions”
- 4.3. config_example.py: Configuration options
- 4.4. GSASIIElem: functions for element types
- 4.5. GSASIIlattice: Unit Cell Computations
- 4.6. GSASIIspc: Space Group Computations
- 4.7. GSASIIfiles: data (non-GUI) I/O routines
- 4.8. GSASIImpsubs: routines used in multiprocessing
- 4.9. Module nistlat: NIST*LATTICE cell computations
- 4.10. ReadMarCCDFrame: Read Mar Files
- 4.11. G2shapes: Compute SAS particle shapes
- 5. GSAS-II GUI Utility Modules
- 6. GSAS-II GUI Components
- 6.1. GSASIIdataGUI: Main GUI for GSAS-II
- 6.2. GSASIIseqGUI: Sequential Results GUI
- 6.3. GSASIIphsGUI: Phase GUI
- 6.4. GSASIIddataGUI: Phase Diffraction Data GUI
- 6.5. GSASIIElemGUI: GUI to select and delete element lists
- 6.6. GSASIIconstrGUI: Constraint GUI routines
- 6.7. GSASIIrestrGUI: Restraint GUI routines
- 6.8. GSASIIimgGUI: Image GUI
- 6.9. GSASIIpwdGUI: Powder Pattern GUI routines
- 6.10. GSASIIexprGUI: Expression Handling
- 6.11. GSASIIfpaGUI: Fundamental Parameters Routines
- 6.12. fprime: compute f’ & f”
- 6.13. Absorb: Compute X-ray Absorption
- 7. GSAS-II Data Storage Modules
- 8. GSAS-II Structure Submodules
- 9. GSASIImapvars: Param Constraints
- 10. GSASIIimage: Image calc module
- 11. GSASIImath: computation module
- 12. GSASIIindex: Cell Indexing Module
- 13. GSASIIplot: plotting routines
- 14. GSASIIpwd: Powder calculations
- 15. GSAS-II Small Angle Scattering
- 16. GSASIIscriptable: Scripting Interface
- 16.1. Summary/Contents
- 16.2. Application Interface (API) Summary
- 16.3. Refinement parameters
- 16.4. Specifying Refinement Parameters
- 16.5. Access to other parameter settings
- 16.6. Code Examples
- 16.7. Installation of GSASIIscriptable
- 16.8. GSASIIscriptable Command-line Interface
- 16.9. API: Complete Documentation
- 17. GSAS-II Misc Scripts
- 17.1. testDeriv: Check derivative computation
- 17.2. GSASIItestplot: Plotting for testDeriv
- 17.3. scanCCD: reduce data from scanning CCD
- 17.4. makeMacApp: Create Mac Applet
- 17.5. makeBat: Create GSAS-II Batch File
- 17.6. makeLinux: Create Linux Shortcuts
- 17.7. makeTutorial: Make Tutorial Web Page
- 17.8. makeVarTbl: Make Variables Table
- 17.9. unit_tests: Self-test Module
- 17.10. testSytSym: Test Site Symmetry
- 17.11. testSSymbols: Test Superspace Group Symbols
- 18. GSAS-II Web Modules
- 19. GSAS-II Import Modules
- 20. GSAS-II Export Modules
- 20.1. Module G2export_examples: Examples
- 20.2. Module G2export_csv: Spreadsheet export
- 20.3. Module G2export_PDB: Macromolecular export
- 20.4. Module G2export_image: 2D Image data export
- 20.5. Module G2export_map: Map export
- 20.6. Module G2export_shelx: Examples
- 20.7. Module G2export_CIF: CIF Exports
- 20.8. Module G2export_pwdr: Export powder input files
- 20.9. Module G2export_FIT2D: Fit2D “Chi” export
- 20.10. Module G2export_JSON: ASCII .gpx Export
- 20.11. Module G2export_Bracket: ASCII .gpx Export
- 21. GSAS-II Independent Tools
- 22. Indices