Changeset 3437

Timestamp:

Jun 18, 2018 11:25:20 AM (5 years ago)

Author:

toby

Message:

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

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (4 diffs)
• GSASIIscriptable.py (modified) (1 diff)

trunk/GSASIIphsGUI.py

@@ -321 +321 @@
                         SGErr,SGData = G2spc.SpcGroup(self.newSpGrp)
                         self.Phase['General']['SGData'] = SGData
-                        SGTxt.SetValue(self.newSpGrp)
+                        SGTxt.SetLabel(self.newSpGrp)
             OnTest(event)
        
@@ -327 +327 @@
             event.Skip()
             SpcGp = GetSpGrpfromUser(self.panel,self.newSpGrp)
-            if SpcGp == self.newSpGrp: #didn't change it!
+            if SpcGp == self.newSpGrp or SpcGp is None: #didn't change it!
                 return
             # try a lookup on the user-supplied name
@@ -337 +337 @@
             if SGErr:
                 text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
-                SGTxt.SetValue(self.newSpGrp)
+                SGTxt.SetLabel(self.newSpGrp)
                 msg = 'Space Group Error'
                 Text = '\n'.join(text)
@@ -345 +345 @@
                 self.Phase['General']['SGData'] = SGData
                 self.newSpGrp = SpcGp
-                SGTxt.SetValue(self.Phase['General']['SGData']['SpGrp'])
+                SGTxt.SetLabel(self.Phase['General']['SGData']['SpGrp'])
                 msg = 'Space Group Information'
                 G2G.SGMessageBox(self.panel,msg,text,table).Show()

trunk/GSASIIscriptable.py

@@ -2318 +2318 @@
                 raise ValueError("Unknown key:", key)
 
+    def add_peak(self,area,dspace=None,Q=None,ttheta=None):
+        '''Adds a single peak to the peak list
+        :param float area: peak area
+        :param float dspace: peak position as d-space (A)
+        :param float Q: peak position as Q (A-1)
+        :param float ttheta: peak position as 2Theta (deg)
+
+        Note: only one of the parameters dspace, Q or ttheta may be specified
+        '''
+        import GSASIIlattice as G2lat
+        import GSASIImath as G2mth
+        if (not dspace) + (not Q) + (not ttheta) != 2:
+            print('add_peak error: too many or no peak position(s) specified')
+            return
+        pos = ttheta
+        Parms,Parms2 = self.data['Instrument Parameters']
+        if Q:
+            pos = G2lat.Dsp2pos(Parms,2.*np.pi/Q)
+        elif dspace:
+            pos = G2lat.Dsp2pos(Parms,dspace)
+        peaks = self.data['Peak List']
+        peaks['sigDict'] = {}        #no longer valid
+        peaks['peaks'].append(G2mth.setPeakparms(Parms,Parms2,pos,area))
+
+    def set_peakFlags(self,peaklist=None,area=None,pos=None,sig=None,gam=None):
+        '''Set refinement flags for peaks
+        :param list peaklist: a list of peaks to change flags. If None (default), changes
+          are made to all peaks.
+        :param bool area: Sets or clears the refinement flag for the peak area value.
+          If None (the default), no change is made.
+        :param bool pos: Sets or clears the refinement flag for the peak position value.
+          If None (the default), no change is made.
+        :param bool sig: Sets or clears the refinement flag for the peak sig (Gaussian width) value.
+          If None (the default), no change is made.
+        :param bool gam: Sets or clears the refinement flag for the peak sig (Lorentzian width) value.
+          If None (the default), no change is made.
+          
+        Note that when peaks are first created the area flag is on and the other flags are
+        initially off.
+
+        Example::
+        
+           set_peakFlags(sig=False,gam=True)
+
+        causes the sig refinement flag to be cleared and the gam flag to be set, in both cases for
+        all peaks. The position and area flags are not changed from their previous values.
+        '''
+        peaks = self.data['Peak List']
+        if peaklist is None:
+            peaklist = range(len(peaks['peaks']))
+        for i in peaklist:
+            for var,j in [(area,3),(pos,1),(sig,5),(gam,7)]:
+                if var is not None:
+                    peaks['peaks'][i][j] = var
+            
+    def refine_peaks(self):
+        '''Causes a refinement of peak position, background and instrument parameters
+        '''
+        import GSASIIpwd as G2pwd
+        controls = self.proj.data.get('Controls',{})
+        controls = controls.get('data',
+                            {'deriv type':'analytic','min dM/M':0.001,}     #fill in defaults if needed
+                            )
+        peaks = self.data['Peak List']
+        Parms,Parms2 = self.data['Instrument Parameters']
+        background = self.data['Background']
+        limits = self.data['Limits'][1]
+        bxye = np.zeros(len(self.data['data'][1][1]))
+        peaks['sigDict'] = G2pwd.DoPeakFit('LSQ',peaks['peaks'],background,limits,
+                                           Parms,Parms2,self.data['data'][1],bxye,[],
+                                           False,controls,None)[0]
 
 class G2Phase(G2ObjectWrapper):