19. GSASII Independent Tools¶
The modules here are used for independent programs to be used as tools within the GSASII package and run independently of the main GSASII program.
 GSASIIIntPDFtool: Parallelized autointegration/PDF program
 G2compare: Project Comparison program
Both are under development.
19.1. GSASIIIntPDFtool: autointegration routines¶
Independentrunning GSASII based autointegration program with minimal GUI, no visualization but intended to implement significant levels of parallelization.

class
GSASIIIntPDFtool.
AutoIntFrame
(G2frame, PollTime=30.0)[source]¶ Creates a wx.Frame window for the Image AutoIntegration. The intent is that this will be used as a nonmodal dialog window.
Implements a Start button that morphs into a pause and resume button. This button starts a processing loop that is repeated every
PollTime()
seconds.Parameters:  G2frame (wx.Frame) – main GSASII frame
 PollTime (float) – frequency in seconds to repeat calling the processing loop. (Default is 30.0 seconds.)

OnPause
()[source]¶ Respond to Pause, changes text on button/Status line, if needed Stops timer self.Pause should already be True

OnTimerLoop
(event)[source]¶ A method that is called every
PollTime()
seconds that is used to check for new files and process them. Integrates new images. Also optionally sets up and computes PDF. This is called only after the “Start” button is pressed (then its label reads “Pause”).

GSASIIIntPDFtool.
LookupFromTable
(dist, parmList)[source]¶ Interpolate image parameters for a supplied distance value
Parameters: dist (float) – distance to use for interpolation Returns: a list with 2 items: * a dict with interpolated parameter values, * the closest imctrl

GSASIIIntPDFtool.
MapCache
= {'ThetaAzimMap': {}, 'distanceList': [], 'maskMap': {}}¶ caches for TA and Mask maps

GSASIIIntPDFtool.
ProcessImage
(newImage, imgprms, mskprms, xydata, PDFdict, InterpVals, calcModes, outputModes)[source]¶ Process one image that is read from file newImage and is integrated into one or more diffraction patterns and optionally each diffraction pattern can be transformed into a pair distribution function.
Parameters:  newImage (str) – file name (full path) for input image
 imgprms (dict) – dict with some nested lists & dicts describing the image settings and integration parameters
 mskprms (dict) – dict with areas of image to be masked
 xydata (dict) – contains histogram information with about background contributions, used for PDF computation (used if ComputePDF is True)
 PDFdict – contains PDF parameters (used if ComputePDF is True)
 InterpVals – contains interpolation table (used if TableMode is True)
 calcModes (tuple) – set of values for which computations are performed and how
 outputModes (tuple) – determines which files are written and where
19.2. G2compare: Tool for project comparison¶

class
G2compare.
MakeTopWindow
(parent)[source]¶ Define the main frame and its associated menu items

LoadPhase
(fil)[source]¶ Load Phase entries from a .GPX file to the tree. see
GSASIIIO.ProjFileOpen()

LoadProject
(fil)[source]¶ Load the Covariance entry from a .GPX file to the tree. see
GSASIIIO.ProjFileOpen()

LoadPwdr
(fil)[source]¶ Load PWDR entries from a .GPX file to the tree. see
GSASIIIO.ProjFileOpen()

getMode
()[source]¶ returns the display mode (one of “Histogram”,”Phase”,”Project”). Could return ‘?’ in case of an error.

onHistPrinceTest
(event)[source]¶ Compare two histograms (selected here if more than two are present) using the statistical test proposed by Ted Prince in Acta Cryst. B35 10991100. (1982). Also see Int. Tables Vol. C (1st Ed.) chapter 8.4, 618621 (1995).

onProjFtest
(event)[source]¶ Compare two projects (selected here if more than two are present) using the statistical Ftest (aka Hamilton Rfactor test), see:
 Hamilton, R. W. (1965), Acta Crystallogr. 18, 502510.
 Prince, E., Mathematical Techniques in Crystallography and Materials Science, Second ed. (SpringerVerlag, New York, 1994).


G2compare.
RC2Ftest
(npts, RChiSq0, nvar0, RChiSq1, nvar1)[source]¶ Compute the Ftest probability that a model expanded with added parameters (relaxed model) is statistically more likely than the constrained (base) model :param int npts: number of observed diffraction data points :param float RChiSq0: Reduced Chi**2 for the base model :param int nvar0: number of refined variables in the base model :param float RChiSq0: Reduced Chi**2 for the relaxed model :param int nvar1: number of refined variables in the relaxed model

G2compare.
RwFtest
(npts, Rwp0, nvar0, Rwp1, nvar1)[source]¶ Compute the Ftest probability that a model expanded with added parameters (relaxed model) is statistically more likely than the constrained (base) model :param int npts: number of observed diffraction data points :param float Rwp0: Weighted profile Rfactor or GOF for the base model :param int nvar0: number of refined variables in the base model :param float Rwp1: Weighted profile Rfactor or GOF for the relaxed model :param int nvar1: number of refined variables in the relaxed model