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 many 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 referenced in the home page.

• 1. Required Packages & Supported Platforms
  • 1.1. GUI Requirements
  • 1.2. Scripting Requirements
  • 1.3. Optional Packages
  • 1.4. External and Supplied Programs
  • 1.5. Supported Platforms
• 2. GSASII: GSAS-II GUI
• 3. GSASIIobj: Data objects
  • 3.1. Variable names in GSAS-II
  • 3.2. Constraints Tree Item
  • 3.3. Covariance Tree Item
  • 3.4. Phase Tree Items
  • 3.5. Rigid Body Objects
  • 3.6. Space Group Objects
  • 3.7. Phase Information
  • 3.8. Powder Diffraction Tree Items
  • 3.9. Powder Reflection Data Structure
  • 3.10. Single Crystal Tree Items
  • 3.11. Single Crystal Reflection Data Structure
  • 3.12. Image Data Structure
  • 3.13. Parameter Dictionary
  • 3.14. Texture implementation
  • 3.15. ISODISTORT implementation
  • 3.16. Parameter Limits
  • 3.17. 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 cells
  • 4.6. GSASIIspc: Space group module
  • 4.7. GSASIIdata: Data for computations
  • 4.8. GSASIIfiles: data (non-GUI) I/O routines
  • 4.9. GSASIImpsubs: routines used in multiprocessing
  • 4.10. ElementTable: Periodic Table Data
  • 4.11. FormFactors: Scattering Data
  • 4.12. ImageCalibrants: Calibration Standards
  • 4.13. atmdata: Table of atomic data
  • 4.14. defaultIparms: Table of instrument parameters
  • 4.15. ReadMarCCDFrame: Read Mar Files
• 5. GSAS-II GUI Utility Modules
  • 5.1. GSASIIctrlGUI: Custom GUI controls
  • 5.2. GSASIIIO: Misc I/O routines
  • 5.3. GSASIIpy3: Python 3.x Routines
  • 5.4. gltext: draw OpenGL text
• 6. GSAS-II GUI Submodules
  • 6.1. GSASIIdataGUI: Main GSAS-II GUI
  • 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. GSASIIimgGUI: Image GUI
  • 6.8. GSASIIpwdGUI: Powder Pattern GUI routines
  • 6.9. GSASIIrestrGUI: Restraint GUI routines
  • 6.10. GSASIIexprGUI: Expression Handling
  • 6.11. GSASIIfpaGUI: Fundamental Parameters Routines
• 7. GSAS-II Structure Submodules
  • 7.1. GSASIIstrMain: main structure routine
  • 7.2. GSASIIstrMath - structure math routines
  • 7.3. GSASIIstrIO: structure I/O routines
• 8. GSASIImapvars: Parameter constraints
  • 8.1. Externally-Accessible Routines
  • 8.2. Types of constraints
  • 8.3. Constraint Processing
  • 8.4. Global Variables
  • 8.5. GSASIImapvars Routines/variables
• 9. GSASIIimage: Image calc module
• 10. GSASIImath: computation module
• 11. GSASIIindex: Cell Indexing Module
• 12. GSASIIplot: plotting routines
• 13. GSASIIpwd: Powder calculations module
• 14. GSAS-II Small Angle Scattering Submodules
  • 14.1. GSASII small angle calculation module
  • 14.2. Substances: Define Materials
• 15. GSASIIscriptable: Scripting Interface
  • 15.1. Application Interface (API) Summary
  • 15.2. Refinement parameters
  • 15.3. Specifying Refinement Parameters
  • 15.4. Access to other parameter settings
  • 15.5. Code Examples
  • 15.6. Installation of GSASIIscriptable
  • 15.7. GSASIIscriptable Command-line Interface
  • 15.8. API: Complete Documentation
• 16. GSAS-II Misc Scripts
  • 16.1. testDeriv: Check derivative computation
  • 16.2. GSASIItestplot: Plotting for testDeriv
  • 16.3. scanCCD: reduce data from scanning CCD
  • 16.4. makeMacApp: Create Mac Applet
  • 16.5. makeBat: Create GSAS-II Batch File
  • 16.6. makeLinux: Create Linux Shortcuts
  • 16.7. makeTutorial: Make Tutorial Web Page
  • 16.8. unit_tests: Self-test Module
• 17. GSAS-II Import Modules
  • 17.1. Writing an Import Routine
  • 17.2. Phase Import Routines
  • 17.3. Powder Data Import Routines
  • 17.4. Single Crystal Data Import Routines
  • 17.5. Small Angle Scattering Data Import Routines
  • 17.6. Image Import Routines
  • 17.7. PDF Import Routines
  • 17.8. Reflectometry Import Routines
• 18. GSAS-II Export Modules
  • 18.1. Module G2export_examples: Examples
  • 18.2. Module G2export_csv: Spreadsheet export
  • 18.3. Module G2export_PDB: Macromolecular export
  • 18.4. Module G2export_image: 2D Image data export
  • 18.5. Module G2export_map: Map export
  • 18.6. Module G2export_shelx: Examples
  • 18.7. Module G2export_CIF: CIF Exports
  • 18.8. Module G2export_pwdr: Export powder input files
  • 18.9. Module G2export_FIT2D: Fit2D “Chi” export
• 19. GSAS-II Independent Tools
  • 19.1. GSASIIIntPDFtool: autointegration routines
  • 19.2. G2compare: Tool for project comparison
• 20. Indices
  • 20.1. General Index
  • 20.2. Module Index