Changeset 3437


Ignore:
Timestamp:
Jun 18, 2018 11:25:20 AM (3 years ago)
Author:
toby
Message:

fix bugs after replacing w/space group button in xform; save scriptable work

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r3435 r3437  
    321321                        SGErr,SGData = G2spc.SpcGroup(self.newSpGrp)
    322322                        self.Phase['General']['SGData'] = SGData
    323                         SGTxt.SetValue(self.newSpGrp)
     323                        SGTxt.SetLabel(self.newSpGrp)
    324324            OnTest(event)
    325325       
     
    327327            event.Skip()
    328328            SpcGp = GetSpGrpfromUser(self.panel,self.newSpGrp)
    329             if SpcGp == self.newSpGrp: #didn't change it!
     329            if SpcGp == self.newSpGrp or SpcGp is None: #didn't change it!
    330330                return
    331331            # try a lookup on the user-supplied name
     
    337337            if SGErr:
    338338                text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
    339                 SGTxt.SetValue(self.newSpGrp)
     339                SGTxt.SetLabel(self.newSpGrp)
    340340                msg = 'Space Group Error'
    341341                Text = '\n'.join(text)
     
    345345                self.Phase['General']['SGData'] = SGData
    346346                self.newSpGrp = SpcGp
    347                 SGTxt.SetValue(self.Phase['General']['SGData']['SpGrp'])
     347                SGTxt.SetLabel(self.Phase['General']['SGData']['SpGrp'])
    348348                msg = 'Space Group Information'
    349349                G2G.SGMessageBox(self.panel,msg,text,table).Show()
  • trunk/GSASIIscriptable.py

    r3365 r3437  
    23182318                raise ValueError("Unknown key:", key)
    23192319
     2320    def add_peak(self,area,dspace=None,Q=None,ttheta=None):
     2321        '''Adds a single peak to the peak list
     2322        :param float area: peak area
     2323        :param float dspace: peak position as d-space (A)
     2324        :param float Q: peak position as Q (A-1)
     2325        :param float ttheta: peak position as 2Theta (deg)
     2326
     2327        Note: only one of the parameters dspace, Q or ttheta may be specified
     2328        '''
     2329        import GSASIIlattice as G2lat
     2330        import GSASIImath as G2mth
     2331        if (not dspace) + (not Q) + (not ttheta) != 2:
     2332            print('add_peak error: too many or no peak position(s) specified')
     2333            return
     2334        pos = ttheta
     2335        Parms,Parms2 = self.data['Instrument Parameters']
     2336        if Q:
     2337            pos = G2lat.Dsp2pos(Parms,2.*np.pi/Q)
     2338        elif dspace:
     2339            pos = G2lat.Dsp2pos(Parms,dspace)
     2340        peaks = self.data['Peak List']
     2341        peaks['sigDict'] = {}        #no longer valid
     2342        peaks['peaks'].append(G2mth.setPeakparms(Parms,Parms2,pos,area))
     2343
     2344    def set_peakFlags(self,peaklist=None,area=None,pos=None,sig=None,gam=None):
     2345        '''Set refinement flags for peaks
     2346        :param list peaklist: a list of peaks to change flags. If None (default), changes
     2347          are made to all peaks.
     2348        :param bool area: Sets or clears the refinement flag for the peak area value.
     2349          If None (the default), no change is made.
     2350        :param bool pos: Sets or clears the refinement flag for the peak position value.
     2351          If None (the default), no change is made.
     2352        :param bool sig: Sets or clears the refinement flag for the peak sig (Gaussian width) value.
     2353          If None (the default), no change is made.
     2354        :param bool gam: Sets or clears the refinement flag for the peak sig (Lorentzian width) value.
     2355          If None (the default), no change is made.
     2356         
     2357        Note that when peaks are first created the area flag is on and the other flags are
     2358        initially off.
     2359
     2360        Example::
     2361       
     2362           set_peakFlags(sig=False,gam=True)
     2363
     2364        causes the sig refinement flag to be cleared and the gam flag to be set, in both cases for
     2365        all peaks. The position and area flags are not changed from their previous values.
     2366        '''
     2367        peaks = self.data['Peak List']
     2368        if peaklist is None:
     2369            peaklist = range(len(peaks['peaks']))
     2370        for i in peaklist:
     2371            for var,j in [(area,3),(pos,1),(sig,5),(gam,7)]:
     2372                if var is not None:
     2373                    peaks['peaks'][i][j] = var
     2374           
     2375    def refine_peaks(self):
     2376        '''Causes a refinement of peak position, background and instrument parameters
     2377        '''
     2378        import GSASIIpwd as G2pwd
     2379        controls = self.proj.data.get('Controls',{})
     2380        controls = controls.get('data',
     2381                            {'deriv type':'analytic','min dM/M':0.001,}     #fill in defaults if needed
     2382                            )
     2383        peaks = self.data['Peak List']
     2384        Parms,Parms2 = self.data['Instrument Parameters']
     2385        background = self.data['Background']
     2386        limits = self.data['Limits'][1]
     2387        bxye = np.zeros(len(self.data['data'][1][1]))
     2388        peaks['sigDict'] = G2pwd.DoPeakFit('LSQ',peaks['peaks'],background,limits,
     2389                                           Parms,Parms2,self.data['data'][1],bxye,[],
     2390                                           False,controls,None)[0]
    23202391
    23212392class G2Phase(G2ObjectWrapper):
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