Changeset 3991

Timestamp:

May 22, 2019 4:25:14 PM (4 years ago)

Author:

vondreele

Message:

process Dysnomia reflection table result saving new Fosq & phase in ReflData?. Then compute new fourier map.

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwd.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -4203 +4203 @@
         Csizer.Add(Cyc,0,WACV)
         mainSizer.Add(Csizer)
-        
-        
-        
-        
-        
         SetPhaseWindow(G2frame.MEMData,mainSizer)
 
     def OnLoadDysnomia(event):
-        print('Load MEM')
+        print('Load MEM - might not be implemented')
         
     def OnSaveDysnomia(event):
-        print('Save MEM')
+        print('Save MEM - might not be implemented')
 
     def OnRunDysnomia(event):
         
-#data['Dysnomia'] = {'DenStart':'uniform','Optimize':'ZSPA','Lagrange':['user',0.001,0.05],
-#    'wt pwr':0,'E_factor':1.,'Ncyc':5000,'prior':'uniform','Lam frac':[1,0,0,0,0,0,0,0]}
-
         generalData = data['General']
         Map = generalData['Map']
@@ -4246 +4238 @@
         
         path2GSAS2 = os.path.dirname(os.path.abspath(os.path.expanduser(__file__)))
-        DYSNOMIA = os.path.join(path2GSAS2,'Dysnomia','Dysnomia64.exe')
+        DYSNOMIA = os.path.join(path2GSAS2,'Dysnomia','Dysnomia64.exe')     #TODO; need check if DYSNOMIA exists!
         print('Run '+DYSNOMIA)
         
         subp.call([DYSNOMIA,prfName])
+        
+        G2pwd.MEMupdateReflData(prfName,reflData)   #auto run Fourier?
+        OnFourierMaps(event)        
             
         

trunk/GSASIIpwd.py

@@ -2887 +2887 @@
     try:
         SGId = G2spc.spgbyNum.index(SGSym)
-    except IndexError:
+    except ValueError:
         return False
     org = 1
@@ -2981 +2981 @@
     mem.close()
     return True
+
+def MEMupdateReflData(prfName,reflData):
+    ''' Update reflection data with new Fosq, phase result from Dysnomia
+    ;param str prfName: phase.mem file name
+    :param list reflData: GSAS-II reflection data
+    '''
+    
+    reflDict = {}
+    for iref,ref in enumerate(reflData):
+        reflDict[hash('%5d%5d%5d'%(ref[0],ref[1],ref[2]))] = iref
+    fbaName = os.path.splitext(prfName)[0]+'.fba'
+    fba = open(fbaName,'r')
+    fba.readline()
+    Nref = int(fba.readline()[:-1])
+    fbalines = fba.readlines()
+    for line in fbalines[:Nref]:
+        info = line.split()
+        h = int(info[0])
+        k = int(info[1])
+        l = int(info[2])
+        FoR = float(info[3])
+        FoI = float(info[4])
+        refId = reflDict[hash('%5d%5d%5d'%(h,k,l))]
+        Fosq = FoR**2+FoI**2
+        phase = npatan2d(FoI,FoR)
+        reflData[refId][8] = Fosq
+        reflData[refId][10] = phase
+    
 #testing data
 NeedTestData = True