Changeset 5278 for trunk

Timestamp:

May 16, 2022 2:05:08 PM (3 years ago)

Author:

toby

Message:

pdffit2 binary split from .py files; works on Mac

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwd.py (modified) (8 diffs)
• PDFfit2 (moved) (moved from PDFfit2)
• PDFfit2/GSASII.notes.txt (added)
• PDFfit2/diffpy/pdffit2/pdffit.py (modified) (1 diff)

trunk/GSASIIctrlGUI.py ¶

@@ -2489 +2489 @@
 def G2MessageBox(parent,msg,title='Error'):
     '''Simple code to display a error or warning message
+
+    TODO: replace wx.MessageDialog with one derived from wx.Dialog because
+    on most platforms wx.MessageDialog is a native widget and CentreOnParent
+    will not function. 
     '''
     dlg = wx.MessageDialog(parent,StripIndents(msg), title, wx.OK|wx.CENTRE)

trunk/GSASIIphsGUI.py ¶

@@ -6350 +6350 @@
             G2frame.dataWindow.FRMCDataEdit.Enable(G2G.wxID_RUNRMC,True)
             RMCPdict = data['RMC']['PDFfit']
-            G2pwd.MakePDFfitAtomsFile(data,RMCPdict)
+            msg = G2pwd.MakePDFfitAtomsFile(data,RMCPdict)
+            if msg: 
+                G2G.G2MessageBox(G2frame,'ERROR: '+msg,'PDFfit setup failure')
+                return
             fname = G2pwd.MakePDFfitRunFile(data,RMCPdict)
             if fname is None:
@@ -6361 +6364 @@
         generalData = data['General']
         ISOdict = data['ISODISTORT']
-        PDFfit_exec = G2pwd.findPDFfit()  #returns location of python (not pdffit!)
+        PDFfit_exec,_ = G2pwd.findPDFfit()  #returns location of python with PDFfit installed and path(s) for  pdffit
         if not PDFfit_exec:
             wx.MessageBox(''' PDFfit2 is not currently installed for this platform. 

trunk/GSASIIpwd.py ¶

@@ -74 +74 @@
 sateln2 = np.sqrt(ateln2)
 nxs = np.newaxis
+is_exe = lambda fpath: os.path.isfile(fpath) and os.access(fpath, os.X_OK)
 
 #### Powder utilities ################################################################################
@@ -3164 +3165 @@
       have fullrmc installed or None, if it was not found.
     '''
-    is_exe = lambda fpath: os.path.isfile(fpath) and os.access(fpath, os.X_OK)
     if GSASIIpath.GetConfigValue('fullrmc_exec') is not None and is_exe(
             GSASIIpath.GetConfigValue('fullrmc_exec')):
@@ -3189 +3189 @@
         if len(fl) > 0:
             return os.path.abspath(sorted(fl)[0])
-        
+
 def findPDFfit():
     '''Find if PDFfit2 is installed (may be local to GSAS-II). Does the following:
-    :returns: the full path to a python executable or None, if it was not found.
+    :returns: two items: (1) the full path to a python executable or None, if 
+    it was not found and (2) path(s) to the PDFfit2 location(s) as a list.
+    
     '''
     if GSASIIpath.GetConfigValue('pdffit2_exec') is not None and is_exe(
             GSASIIpath.GetConfigValue('pdffit2_exec')):
-        return GSASIIpath.GetConfigValue('pdffit2_exec')
+        return GSASIIpath.GetConfigValue('pdffit2_exec'),None
+    pdffitloc = os.path.join(GSASIIpath.path2GSAS2,'PDFfit2')
+    if not os.path.exists(pdffitloc):
+        print('PDFfit2 not found in GSAS-II \n\t(expected in '+pdffitloc+')')
+        return None,[]
+    if pdffitloc not in sys.path: sys.path.append(pdffitloc)
     try:
-        if GSASIIpath.path2GSAS2 not in sys.path:
-            sys.path.insert(0,GSASIIpath.path2GSAS2)
         from diffpy.pdffit2 import PdfFit
-        return sys.executable
+        import diffpy
+        import inspect
+        pdffitloc = [os.path.dirname(os.path.dirname(inspect.getfile(diffpy)))]
+        # is this the original version of diffpy (w/pdffit2.py) 
+        try:
+            from diffpy.pdffit2 import pdffit2
+        except ImportError:
+            # or the GSAS-II version w/o; for this we need to find the binary's location
+            try:
+                import pdffit2     # added for GSAS-II to relocate binary file
+            except ImportError:
+                print('\nError: pdffit2 failed to load with this python\n')
+                return None,[]
+            except ModuleNotFoundError:
+                print('\nGSAS-II does not have a PDFfit2 module compatible\nwith this Python interpreter\n')
+                return None,[]
+            pdffitloc += [os.path.dirname(inspect.getfile(pdffit2))]
+        return sys.executable,pdffitloc
     except Exception as msg:
-        print('Error from PDFfit2 access:\n',msg)
-        return None
+        print('Error importing PDFfit2:\n',msg)
+        return None,[]
     
 def GetPDFfitAtomVar(Phase,RMCPdict):
@@ -3238 +3260 @@
     '''
     General = Phase['General']
+    if General['SGData']['SpGrp'] != 'P 1':
+        return 'Space group symmetry must be lowered to P 1 for PDFfit'
     fName = General['Name']+'-PDFfit.stru'
     fName = fName.replace(' ','_')
@@ -3298 +3322 @@
     General = Phase['General']
     Cell = General['Cell'][1:7]
-    G2path = GSASIIpath.path2GSAS2
-    rundata = '''
-#!/usr/bin/env python
+    rundata = '''#!/usr/bin/env python
 # -*- coding: utf-8 -*-
 import sys
-sys.path.append('%s') 
-from diffpy.pdffit2 import PdfFit
-pf = PdfFit()
-'''%G2path
+'''
+    PDFfit_exe,PDFfit_path = findPDFfit()  # returns python loc and path(s) for pdffit
+    if not PDFfit_exe:
+        GSASIIpath.IPyBreak()
+        return None
+    for p in PDFfit_path:
+        rundata += "sys.path.append('{:}')\n".format(p)
+    rundata += 'from diffpy.pdffit2 import PdfFit\n'
+    rundata += 'pf = PdfFit()\n'
     Nd = 0
     Np = 0
@@ -3315 +3342 @@
         rundata += '#sequential data here\n'
     else:
-        for file in RMCPdict['files']:
-            if 'Select' in RMCPdict['files'][file][0]:
+        for fil in RMCPdict['files']:
+            filNam = RMCPdict['files'][fil][0]
+            if 'Select' in filNam:
                 continue
-            if 'Neutron' in file:
+            if 'Neutron' in fil:
                 Nd += 1
                 dType = 'Ndata'
@@ -3324 +3352 @@
                 Nd += 1
                 dType = 'Xdata'
-            rundata += "pf.read_data('%s', '%s', 30.0, %.4f)\n"%(RMCPdict['files'][file][0],dType[0],RMCPdict[dType]['qdamp'][0])
+            filNam = os.path.abspath(filNam)
+            rundata += "pf.read_data('%s', '%s', 30.0, %.4f)\n"%(filNam,dType[0],RMCPdict[dType]['qdamp'][0])
             rundata += 'pf.setdata(%d)\n'%Nd
             rundata += 'pf.pdfrange(%d, %6.2f, %6.2f)\n'%(Nd,RMCPdict[dType]['Fitrange'][0],RMCPdict[dType]['Fitrange'][1])
@@ -3338 +3367 @@
         fName = 'Sequential_PDFfit.stru'
     Np = 9
-    rundata += "pf.read_struct('%s')\n"%(fName)
+    rundata += "pf.read_struct('{:}')\n".format(os.path.abspath(fName))
     for item in ['delta1','delta2','sratio']:
         if RMCPdict[item][1]:

trunk/PDFfit2/diffpy/pdffit2/pdffit.py ¶

@@ -27 +27 @@
 # crash with AttributeError when executed during imports of
 # parent packages.
-from diffpy.pdffit2 import pdffit2
+try:
+    from diffpy.pdffit2 import pdffit2
+except:
+    import pdffit2     # added for GSAS-II to relocate binary file
 from diffpy.pdffit2 import output