Changeset 3380


Ignore:
Timestamp:
May 11, 2018 2:40:06 PM (3 years ago)
Author:
vondreele
Message:

Add several text blocks to tutorial listing & switch format to display them.
fix bug involving new restraint layout & an old gpx file.
add GetLittleGrpOps? routine to G2spc

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIctrlGUI.py

    r3370 r3380  
    48594859    # tutorial dir,      web page file name,      title for page,  description
    48604860    ['Getting started'],
    4861     ['StartingGSASII', 'Starting GSAS.htm', 'Starting GSAS-II'],
     4861    ['StartingGSASII', 'Starting GSAS.htm', 'Starting GSAS-II',
     4862     '''An introduction to GSAS-II with starting instructions and a brief description of the displays.'''],
    48624863
    48634864    ['Rietveld fitting'],
    4864     ['LabData', 'Laboratory X.htm', 'Fitting laboratory X-ray powder data for fluoroapatite'],
    4865     ['CWNeutron', 'Neutron CW Powder Data.htm', 'CW Neutron Powder fit for Yttrium-Iron Garnet'],
    4866     ['CWCombined', 'Combined refinement.htm', 'Combined X-ray/CW-neutron refinement of PbSO4'],
    4867     ['TOF-CW Joint Refinement', 'TOF combined XN Rietveld refinement in GSAS.htm', 'Combined X-ray/TOF-neutron Rietveld refinement'],
    4868     ['BkgFit', 'FitBkgTut.htm',  'Fitting the Starting Background using Fixed Points'],
    4869     ['Simulation', 'SimTutorial.htm',  'Simulating Powder Diffraction with GSAS-II'],
     4865    ['LabData', 'Laboratory X.htm', 'Fitting laboratory X-ray powder data for fluoroapatite',
     4866     '''This shows a simple Rietveld refinement with CuKa lab Bragg-Brentano powder data.'''],
     4867    ['CWNeutron', 'Neutron CW Powder Data.htm', 'CW Neutron Powder fit for Yttrium-Iron Garnet',
     4868     '''This shows a simple Rietveld refinement with constraints from CW neutron powder diffraction data.'''],
     4869    ['CWCombined', 'Combined refinement.htm', 'Combined X-ray/CW-neutron refinement of PbSO4',
     4870     '''This shows Rietveld refinement of a structure with room temperature lab CuKa data and low temperature CW neutron data;
     4871     use is made of the lattice parameter offsets to account for thermal expansion.'''],
     4872    ['TOF-CW Joint Refinement', 'TOF combined XN Rietveld refinement in GSAS.htm', 'Combined X-ray/TOF-neutron Rietveld refinement',
     4873     '''This shows Rietveld refinement with high resolution synchrotron powder data and neutron TOF data'''],
     4874    ['BkgFit', 'FitBkgTut.htm',  'Fitting the Starting Background using Fixed Points',
     4875     '''This shows how to get an initial estimate of background parameters from a suite of fixed points
     4876     before beginning Rietveld refinement.'''],
     4877    ['Simulation', 'SimTutorial.htm',  'Simulating Powder Diffraction with GSAS-II',
     4878     '''This show how to create a simulated powder pattern from a lab diffractometer.'''],
    48704879    ['CWInstDemo', 'FindProfParamCW.htm',  'Determining Starting Profile Parameters from a Standard',
    48714880     '''This shows how to determine approximate profile parameters by fitting individual peaks
     
    48734882   
    48744883    ['Parametric Rietveld fitting'],
    4875     ['SeqRefine', 'SequentialTutorial.htm', 'Sequential refinement of multiple datasets'],
    4876     ['SeqParametric', 'ParametricFitting.htm', '     Parametric Fitting and Pseudo Variables for Sequential Fits'],
     4884    ['SeqRefine', 'SequentialTutorial.htm', 'Sequential refinement of multiple datasets',
     4885     '''This shows the fitting of a structural model to multiple data sets collected as a function of temperature (7-300K).
     4886     This tutorial is the prerequisite for the next one.'''],
     4887    ['SeqParametric', 'ParametricFitting.htm', '     Parametric Fitting and Pseudo Variables for Sequential Fits',
     4888     '''This explores the results of the sequential refinement obtained in the previous tutorial; includes
     4889     plotting of variables and fitting the changes with simple equations.'''],
    48774890
    48784891    ['Structure solution'],
    4879     ['FitPeaks', 'Fit Peaks.htm', 'Fitting individual peaks & autoindexing'],
    4880     ['CFjadarite', 'Charge Flipping in GSAS.htm', '     Charge Flipping structure solution for jadarite'],
    4881     ['CFsucrose', 'Charge Flipping - sucrose.htm','     Charge Flipping structure solution for sucrose'],
    4882     ['CFXraySingleCrystal', 'CFSingleCrystal.htm', 'Charge Flipping structure solution with Xray single crystal data'],       
    4883     ['TOF Charge Flipping', 'Charge Flipping with TOF single crystal data in GSASII.htm', 'Charge flipping with neutron TOF single crystal data'],
    4884     ['MCsimanneal', 'MCSA in GSAS.htm', 'Monte-Carlo simulated annealing structure determination'],
     4892    ['FitPeaks', 'Fit Peaks.htm', 'Fitting individual peaks & autoindexing',
     4893     '''This covers two examples of selecting individual powder diffraction peaks, fitting them and then
     4894     indexing to determine the crystal lattice and possible space group. This is the prerequisite for the next two tutorials.'''],
     4895    ['CFjadarite', 'Charge Flipping in GSAS.htm', '     Charge Flipping structure solution for jadarite',
     4896     '''Solving the structure of jadarite (HLiNaSiB3O8) by charge flipping from Pawley extracted intensities
     4897     from a high resolution synchrotron powder pattern.'''],
     4898    ['CFsucrose', 'Charge Flipping - sucrose.htm','     Charge Flipping structure solution for sucrose',
     4899          '''Solving the structure of sucrose (C12H22O11) by charge flipping from Pawley extracted intensities
     4900     from a high resolution synchrotron powder pattern.'''],
     4901    ['CFXraySingleCrystal', 'CFSingleCrystal.htm', 'Charge Flipping structure solution with Xray single crystal data',
     4902     '''Solving the structure of dipyridyl disulfate by charge flipping and then refine the structure by least-squares.'''],       
     4903    ['TOF Charge Flipping', 'Charge Flipping with TOF single crystal data in GSASII.htm', 'Charge flipping with neutron TOF single crystal data',
     4904     '''Solving the crystal structure ubrene (C42H28) from single crystal neutron data via charge flipping and then refine the structure by least squares.'''],
     4905    ['MCsimanneal', 'MCSA in GSAS.htm', 'Monte-Carlo simulated annealing structure determination',
     4906     '''Solving the structures of 3-aminoquinoline and α-d-lactose monohydrate from powder diffraction data via Monte Carlo/Simulated Annealing (MC/SA).'''],
    48854907
    48864908    ['Stacking Fault Modeling'],
    4887     ['StackingFaults-I', 'Stacking Faults-I.htm', 'Stacking fault simulations for diamond'],
    4888     ['StackingFaults-II', 'Stacking Faults II.htm', 'Stacking fault simulations for Keokuk kaolinite'],
    4889     ['StackingFaults-III', 'Stacking Faults-III.htm', 'Stacking fault simulations for Georgia kaolinite'],
     4909    ['StackingFaults-I', 'Stacking Faults-I.htm', 'Stacking fault simulations for diamond',
     4910     '''This shows how to simulate the diffraction patterns from faulted diamond.'''],
     4911    ['StackingFaults-II', 'Stacking Faults II.htm', 'Stacking fault simulations for Keokuk kaolinite',
     4912     '''This shows how to simulate some diffraction patterns from well ordered Keokuk kaolinite (Al2Si2O5(OH)4) clay.'''],
     4913    ['StackingFaults-III', 'Stacking Faults-III.htm', 'Stacking fault simulations for Georgia kaolinite',
     4914     '''This shows how to simulate some diffraction patterns from poorly ordered Georgia kaolinite (Al2Si2O5(OH)4) clay.'''],
    48904915
    48914916    ['Image Calibration/Integration'],
     
    50305055            G2MessageBox(self,'All tutorials are downloaded','None to download')
    50315056            return
    5032         choices = [tutorialCatalog[i][2] for i in indices]
    5033         selected = self.ChooseTutorial(choices)
    5034         #choices2 = [tutorialCatalog[i][2:4] for i in indices]
    5035         #selected = self.ChooseTutorial2(choices2)
     5057#        choices = [tutorialCatalog[i][2] for i in indices]
     5058#        selected = self.ChooseTutorial(choices)
     5059        choices2 = [tutorialCatalog[i][2:4] for i in indices]
     5060        selected = self.ChooseTutorial2(choices2)
    50365061        if selected is None: return
    50375062        j = indices[selected]
     
    50565081                         'None downloaded')
    50575082            return
    5058         choices = [tutorialCatalog[i][2] for i in indices]
    5059         selected = self.ChooseTutorial(choices)
    5060         #choices2 = [tutorialCatalog[i][2:4] for i in indices]
    5061         #selected = self.ChooseTutorial2(choices2)
     5083#        choices = [tutorialCatalog[i][2] for i in indices]
     5084#        selected = self.ChooseTutorial(choices)
     5085        choices2 = [tutorialCatalog[i][2:4] for i in indices]
     5086        selected = self.ChooseTutorial2(choices2)
    50625087        if selected is None: return
    50635088        j = indices[selected]
     
    50705095        '''Make a list of all tutorials on web and allow user to view one.
    50715096        '''
    5072         choices = [i[2] for i in tutorialCatalog]
    5073         selected = self.ChooseTutorial(choices)
    5074         #choices2 = [i[2:4] for i in tutorialCatalog]
    5075         #selected = self.ChooseTutorial2(choices2)
     5097#        choices = [i[2] for i in tutorialCatalog]
     5098#        selected = self.ChooseTutorial(choices)
     5099        choices2 = [i[2:4] for i in tutorialCatalog]
     5100        selected = self.ChooseTutorial2(choices2)
    50765101        if selected is None: return       
    50775102        tutdir = tutorialCatalog[selected][0]
  • trunk/GSASIIspc.py

    r3379 r3380  
    17271727        print (l)
    17281728       
     1729def GetLittleGrpOps(SGData,vec):
     1730    ''' Find rotation part of operators that leave vec unchanged
     1731   
     1732    :param SGData: space group data structure as defined in SpcGroup above.
     1733    :param vec: a numpy array of fractional vector coordinates
     1734    '''
     1735    Little = []
     1736    for [M,T] in SGData['SGOps']:
     1737        if np.allclose(np.inner(M,vec),vec):
     1738            Little.append([M,T])
     1739    return Little
     1740       
    17291741def SGProd(OpA,OpB):
    17301742    '''
  • trunk/GSASIIstrMath.py

    r3374 r3380  
    331331            pWsum[name] = 0.
    332332            pWnum[name] = 0
     333            if name not in phaseRest:
     334                continue
    333335            itemRest = phaseRest[name]
    334336            if itemRest[rest] and itemRest['Use']:
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