Changeset 3786

Timestamp:

Jan 17, 2019 2:31:32 PM (5 years ago)

Author:

vondreele

Message:

fix problem of import ElementTable? inside spyder
allow import o q-steped powder data from a cif file
fix problem of indexing after load incommensurate phase in Unit cells

Location:

trunk

Files:

• GSASIIElem.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)
• imports/G2pwd_CIF.py (modified) (5 diffs)

trunk/GSASIIElem.py

@@ -22 +22 @@
 import atmdata
 import GSASIImath as G2mth
+import ElementTable as ET
+
 
 getElSym = lambda sym: sym.split('+')[0].split('-')[0].capitalize()
@@ -163 +165 @@
 
     '''
-    import ElementTable as ET
     Elements = []
     for elem in ET.ElTable:
@@ -188 +189 @@
 def GetAtomInfo(El,ifMag=False):
     'reads element information from atmdata.py'
-    import ElementTable as ET
     Elem = ET.ElTable
     if ifMag:

trunk/GSASIIpwdGUI.py

@@ -3335 +3335 @@
             SGData = G2spc.SpcGroup(SGData['SpGrp'])[1]
         G2frame.dataWindow.RunSubGroups.Enable(True)
+        ssopt.update({'Use':False,'ssSymb':'(abg)','ModVec':[0.1,0.1,0.1],'maxH':1})
         if 'SuperSg' in Phase['General'] or SGData.get('SGGray',False):
             ssopt.update({'SGData':SGData,'ssSymb':Phase['General']['SuperSg'],'ModVec':Phase['General']['SuperVec'][0],'Use':True,'maxH':1})
@@ -3347 +3348 @@
                     caption='Unusable super space group',style=wx.ICON_EXCLAMATION)
             G2frame.dataWindow.RunSubGroups.Enable(False)
-        ssopt.update({'Use':False,'ssSymb':'(abg)','ModVec':[0.1,0.1,0.1],'maxH':1})
         SpGrp = SGData['SpGrp']
         if 'mono' in SGData['SGSys']:

trunk/imports/G2pwd_CIF.py

@@ -21 +21 @@
 import CifFile as cif # PyCifRW from James Hester
 import GSASIIpath
+asind = lambda x: 180.*np.arcsin(x)/np.pi
 GSASIIpath.SetVersionNumber("$Revision$")
 
@@ -56 +57 @@
             #'_pd_proc_energy_incident',
             #'_pd_proc_energy_detection',
-            #'_pd_proc_recip_len_q',
+            '_pd_proc_recip_len_q',
             #'_pd_proc_wavelength',
         )
@@ -226 +227 @@
             xi,yi,sui,modi = res
 
-        # now read in the values
-        # x-values
+            # now read in the values
+            # x-values
+            self.powderentry[0] = filename
+            #self.powderentry[1] = pos # bank offset (N/A here)
+            #self.powderentry[2] = 1 # xye file only has one bank
+            self.idstring = os.path.basename(filename) + ': ' + blk
+            if cf[blk].get('_diffrn_radiation_probe'):
+                if cf[blk]['_diffrn_radiation_probe'] == 'neutron':
+                    self.instdict['type'] = 'PNC'
+                    #if cf[blk].get('_pd_meas_time_of_flight'): self.instdict['type'] = 'PNT' # not supported yet
+                else:
+                    self.instdict['type'] = 'PXC'
+            if cf[blk].get('_diffrn_radiation_wavelength'):
+                val = cf[blk]['_diffrn_radiation_wavelength']
+                wl = []
+                if type(val) is list:
+                    for v in val:
+                        w,e = cif.get_number_with_esd(v)
+                        if w: wl.append(w)
+                else:
+                    w,e = cif.get_number_with_esd(val)
+                    if w: wl.append(w)
+                if wl: 
+                    if len(wl) > 1:
+                        self.instdict['wave'] = wl
+                    else:
+                        self.instdict['wave'] = wl[0]
+            if cf[blk].get('_diffrn_ambient_temperature'):
+                val = cf[blk]['_diffrn_ambient_temperature']
+                w,e = cif.get_number_with_esd(val)
+                if w: 
+                    self.Sample['Temperature'] = w
         xcf = xch[xi]
         if type(xcf) is tuple:
@@ -241 +272 @@
                     vl.append(v)
             x = np.array(vl)
+            if 'recip_len_q' in xcf and 'wave' in self.instdict:
+                wl = self.instdict['wave']
+                x = 2.*asind(wl*x/(4.*np.pi))
         # y-values
         ycf = ych[yi]
@@ -315 +349 @@
                 np.zeros(N), # obs-calc profiles
             ]
-        self.powderentry[0] = filename
-        #self.powderentry[1] = pos # bank offset (N/A here)
-        #self.powderentry[2] = 1 # xye file only has one bank
-        self.idstring = os.path.basename(filename) + ': ' + blk
-        if cf[blk].get('_diffrn_radiation_probe'):
-            if cf[blk]['_diffrn_radiation_probe'] == 'neutron':
-                self.instdict['type'] = 'PNC'
-                #if cf[blk].get('_pd_meas_time_of_flight'): self.instdict['type'] = 'PNT' # not supported yet
-            else:
-                self.instdict['type'] = 'PXC'
-        if cf[blk].get('_diffrn_radiation_wavelength'):
-            val = cf[blk]['_diffrn_radiation_wavelength']
-            wl = []
-            if type(val) is list:
-                for v in val:
-                    w,e = cif.get_number_with_esd(v)
-                    if w: wl.append(w)
-            else:
-                w,e = cif.get_number_with_esd(val)
-                if w: wl.append(w)
-            if wl: 
-                if len(wl) > 1:
-                    self.instdict['wave'] = wl
-                else:
-                    self.instdict['wave'] = wl[0]
-        if cf[blk].get('_diffrn_ambient_temperature'):
-            val = cf[blk]['_diffrn_ambient_temperature']
-            w,e = cif.get_number_with_esd(val)
-            if w: 
-                self.Sample['Temperature'] = w
         return True