Changeset 3613

Timestamp:

Sep 19, 2018 1:31:56 PM (5 years ago)

Author:

vondreele

Message:

add new tutorial to tutorialIndex & add some spaces to make it more readable
fix phase name problem for new mag phases & allow formation of constraints

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (8 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIctrlGUI.py

@@ -5039 +5039 @@
     ['CWNeutron', 'Neutron CW Powder Data.htm', 'CW Neutron Powder fit for Yttrium-Iron Garnet',
      '''This shows a simple Rietveld refinement with constraints from CW neutron powder diffraction data.'''],
+     
     ['LabData', 'Laboratory X.htm', 'Fitting laboratory X-ray powder data for fluoroapatite',
      '''This shows a simple Rietveld refinement with CuKa lab Bragg-Brentano powder data.'''],
+     
     ['CWCombined', 'Combined refinement.htm', 'Combined X-ray/CW-neutron refinement of PbSO4',
      '''This shows Rietveld refinement of a structure with room temperature lab CuKa data and low temperature CW neutron data; 
      use is made of the lattice parameter offsets to account for thermal expansion.'''],
+     
     ['TOF-CW Joint Refinement', 'TOF combined XN Rietveld refinement in GSAS.htm', 'Combined X-ray/TOF-neutron Rietveld refinement',
      '''This shows Rietveld refinement with high resolution synchrotron powder data and neutron TOF data'''],
-    ['SimpleMagnetic', 'SimpleMagnetic.htm',"Simple Magnetic Structure Analysis",
-     '''Analysis of a simple antiferromagnet and a simple ferromagnet from CW neutron powder data'''],
+     
     ['Simulation', 'SimTutorial.htm',  'Simulating Powder Diffraction with GSAS-II',
      '''This show how to create a simulated powder pattern from a lab diffractometer.'''],
+     
     ['BkgFit', 'FitBkgTut.htm',  'Fitting the Starting Background using Fixed Points',
      '''This shows how to get an initial estimate of background parameters from a suite of fixed points 
      before beginning Rietveld refinement.'''],
+     
     ['RietPlot', 'PublicationPlot.htm', 'Create a Publication-Ready Rietveld Plot',
      '''Shows how to create a customized version of a plot from a fit, 
@@ -5058 +5062 @@
      as a bitmap file, a pdf file or be exported to the Grace or Igor Pro 
      plotting programs.'''],
+     
+    ['Magnetic Structure Analysis'],
+    ['SimpleMagnetic', 'SimpleMagnetic.htm',"Simple Magnetic Structure Analysis",
+     '''Analysis of a simple antiferromagnet and a simple ferromagnet from CW neutron powder data'''],
+     
+    ['Magnetic-I', 'Magnetic Structures-I.htm',"Magnetic Structure Analysis with k-SUBGROUPSMAG-I",
+     '''Analysis of a simple antiferromagnet using Bilbao k-SUBGROUPSMAG from CW neutron powder data'''],
+     
     
     ['Parametric sequential fitting'],
@@ -5063 +5075 @@
      '''This shows the fitting of a structural model to multiple data sets collected as a function of temperature (7-300K). 
      This tutorial is the prerequisite for the next one.'''],
+     
     ['SeqParametric', 'ParametricFitting.htm', '     Parametric Fitting and Pseudo Variables for Sequential Fits',
      '''This explores the results of the sequential refinement obtained in the previous tutorial; includes 
      plotting of variables and fitting the changes with simple equations.'''],
+     
      ['TOF Sequential Single Peak Fit','TOF Sequential Single Peak Fit.htm','Sequential fitting of single peaks and strain analysis of result',
       '''This shows the fitting of single peaks in a sequence of TOF powder patterns from a sample under load; includes
@@ -5074 +5088 @@
      '''This covers two examples of selecting individual powder diffraction peaks, fitting them and then 
      indexing to determine the crystal lattice and possible space group. This is the prerequisite for the next two tutorials.'''],
+     
     ['CFjadarite', 'Charge Flipping in GSAS.htm', '     Charge Flipping structure solution for jadarite',
      '''Solving the structure of jadarite (HLiNaSiB3O8) by charge flipping from Pawley extracted intensities
      from a high resolution synchrotron powder pattern.'''],
+     
     ['CFsucrose', 'Charge Flipping - sucrose.htm','     Charge Flipping structure solution for sucrose',
           '''Solving the structure of sucrose (C12H22O11) by charge flipping from Pawley extracted intensities
      from a high resolution synchrotron powder pattern.'''],
+     
     ['CFXraySingleCrystal', 'CFSingleCrystal.htm', 'Charge Flipping structure solution with Xray single crystal data',
-     '''Solving the structure of dipyridyl disulfate by charge flipping and then refine the structure by least-squares.'''],       
-    ['TOF Charge Flipping', 'Charge Flipping with TOF single crystal data in GSASII.htm', 'Charge flipping with neutron TOF single crystal data',
-     '''Solving the crystal structure or rubrene (C42H28) from single crystal neutron data via charge flipping and then refine the structure by least squares.'''],
+     '''Solving the structure of dipyridyl disulfate by charge flipping and then refine the structure by least-squares.'''],
+       
+    ['TOF Charge Flipping', 'Charge Flipping with TOF single crystal data in GSASII.htm', 
+     'Charge flipping with neutron TOF single crystal data',
+     '''Solving the crystal structure or rubrene (C42H28) from single crystal neutron data 
+     via charge flipping and then refine the structure by least squares.'''],
+     
     ['MCsimanneal', 'MCSA in GSAS.htm', 'Monte-Carlo simulated annealing structure determination',
-     '''Solving the structures of 3-aminoquinoline and α-d-lactose monohydrate from powder diffraction data via Monte Carlo/Simulated Annealing (MC/SA).'''],
+     '''Solving the structures of 3-aminoquinoline and α-d-lactose monohydrate from powder diffraction data 
+     via Monte Carlo/Simulated Annealing (MC/SA).'''],
 
     ['Stacking Fault Modeling'],
     ['StackingFaults-I', 'Stacking Faults-I.htm', 'Stacking fault simulations for diamond',
      '''This shows how to simulate the diffraction patterns from faulted diamond.'''],
+     
     ['StackingFaults-II', 'Stacking Faults II.htm', 'Stacking fault simulations for Keokuk kaolinite',
      '''This shows how to simulate some diffraction patterns from well ordered Keokuk kaolinite (Al2Si2O5(OH)4) clay.'''],
+     
     ['StackingFaults-III', 'Stacking Faults-III.htm', 'Stacking fault simulations for Georgia kaolinite',
      '''This shows how to simulate some diffraction patterns from poorly ordered Georgia kaolinite (Al2Si2O5(OH)4) clay.'''],
@@ -5099 +5123 @@
      '''This shows how to determine profile parameters by fitting individual peaks
         with data collected on a standard using a lab diffractometer.'''],
+     
     ['TOF Calibration', 'Calibration of a TOF powder diffractometer.htm', 'Calibration of a Neutron TOF diffractometer',
      '''This uses the fitted positions of all visible peaks in a pattern of NIST SRM 660b La11B6 
@@ -5111 +5136 @@
      '''A demonstration of calibrating a Perkin-Elmer area detector,  where the detector was intentionally tilted at 45 degrees.
      This exercise is the prerequisite for the next one.'''],
+     
     ['2DIntegration', 'Integration of area detector data in GSAS.htm', '     Integration of area detector data',
      '''Integration of the image from a Perkin-Elmer area detector, where the detector was intentionally tilted at 45 degrees.'''],
+     
     ['2DStrain', 'Strain fitting of 2D data in GSAS-II.htm', 'Strain fitting of 2D data',
      '''This show how to determine 3 strain tensor values using the method of He & Smith (Adv. in X-ray Anal. 41, 501, 1997) 
      directly froom a sequence of 2D imges from a loaded sample.'''],
+    
     ['2DTexture', 'Texture analysis of 2D data in GSAS-II.htm', 'Texture analysis of 2D data',
      '''This shows 3 different methods for determining texture via spherical harmonics from 2D x-ray diffraction images. '''],
+     
     ['DeterminingWavelength', 'DeterminingWavelength.html', 'Area Detector Calibration with Multiple Distances: Determine Wavelength',
      '''To get an accurate wavelength, without knowing the sample-to-detector distance accurately, images recorded with
      several different distances can be used. This exercise shows how to determine the wavelength from such a series. 
      This exercise is the prerequisite for the next one.'''],
+     
     ['CalibrationTutorial', 'CalibrationTutorial.html', '    Area Detector Calibration with Multiple Distances: Calibrate Detector Distances',
      '''To get an accurate wavelength, without knowing the sample-to-detector distance accurately, images recorded with
@@ -5132 +5162 @@
      '''This shows how to determine the size distribution of particles using data from a constant 
      wavelength synchrotron X-ray USAXS instrument. This is the prerequisite for the next tutorial'''],
+     
     ['SAfit', 'Fitting Small Angle Scattering Data.htm', '     Fitting small angle x-ray data (alumina powder)',
      '''This shows how to fit small angle scattering data using data from a constant wavelength synchrotron X-ray USAXS instrument. '''],
+     
     ['SAimages', 'Small Angle Image Processing.htm', 'Image Processing of small angle x-ray data',
      '''This shows how to  reduce 2D SAXS data to create 1D absolute scaled data. '''],
+     
     ['SAseqref', 'Sequential Refinement of Small Angle Scattering Data.htm', 'Sequential refinement with small angle scattering data',
      '''This shows how to fit USAXS small angle scattering data for a suite of samples to demonstrate the 
@@ -5144 +5177 @@
     ['MerohedralTwins', 'Merohedral twin refinement in GSAS.htm', 'Merohedral twin refinements',
      '''This shows how to use GSAS-II to refine the structure of a few single crystal structures where there is merohedral twinning. '''],
+     
     ['TOF Single Crystal Refinement', 'TOF single crystal refinement in GSAS.htm', 'Single crystal refinement from TOF data',
      '''This shows how to refine the structure of sapphire (really corundum, Al2O3) from single crystal diffraction data 
      collected at the SNS on the TOPAZ instrument at room temperature.  '''],
+     
     ['PythonScript','Scripting.htm','Scripting a GSAS-II Refinement from Python',
      '''This demonstrates the use of the GSASIIscriptable module. This uses a Python script to perform a refinement or 
      computation, but without use of the GSAS-II graphical user interface. This is a prerequisite for the next tutorial.'''],
+     
     ['PythonScript','CommandLine.htm','     Running a GSAS-II Refinement from the Command Line',
      '''This shows a unix script that duplicates the previous Python Scripting GSAS-II tutorial. '''],

trunk/GSASIIphsGUI.py

@@ -2489 +2489 @@
             del newPhase['magPhases']
             generalData = newPhase['General']
+            generalData['Name'] = phaseName
             generalData['SGData'] = copy.deepcopy(magchoice['SGData'])            
             generalData['Cell'][1:] = magchoice['Cell'][:]
@@ -2536 +2537 @@
         G2frame.GPXtree.SetItemPyData(sub,newPhase)
         newPhase['Drawing'] = []
-#        G2cnstG.TransConstraints(G2frame,data,newPhase,magchoice['Trans'],vvec,atCodes)     #data is old phase
+        G2cnstG.TransConstraints(G2frame,data,newPhase,magchoice['Trans'],vvec,atCodes)     #data is old phase
         G2frame.newGPXfile = phaseName+'.gpx'
         G2frame.OnFileSaveas(event)