Changeset 1102 for trunk/exports/G2export_examples.py

Timestamp:

Oct 12, 2013 10:47:06 PM (9 years ago)

Author:

toby

Message:

change exports to always have lists of phases & histograms; new export examples; CIF export fixes

File:

• trunk/exports/G2export_examples.py (moved) (moved from trunk/exports/G2export_example.py) (3 diffs, 1 prop)

trunk/exports/G2export_examples.py

@@ -2 +2 @@
 # -*- coding: utf-8 -*-
 ########### SVN repository information ###################
-# $Date: $
-# $Author: $
-# $Revision: -1 $
-# $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/exports/G2export_CIF.py $
-# $Id: G2export_CIF.py -1   $
+# $Date$
+# $Author$
+# $Revision$
+# $URL$
+# $Id$
 ########### SVN repository information ###################
 '''Code to demonstrate how export routines are created
@@ -12 +12 @@
 import os.path
 import GSASIIpath
-GSASIIpath.SetVersionNumber("$Revision: -1 $")
+GSASIIpath.SetVersionNumber("$Revision$")
 import GSASIIIO as G2IO
 #import GSASIIgrid as G2gd
-import GSASIIstrIO as G2stIO
-#import GSASIImath as G2mth
-import GSASIIlattice as G2lat
-import GSASIIspc as G2spc
+#import GSASIIstrIO as G2stIO
+import GSASIImath as G2mth
+#import GSASIIlattice as G2lat
+#import GSASIIspc as G2spc
 #import GSASIIphsGUI as G2pg
 #import GSASIIstrMain as G2stMn
 
-class ExportPhaseShelx(G2IO.ExportBaseclass):
-    '''Used to create a SHELX .ins file for a phase
-
-    :param wx.Frame G2frame: reference to main GSAS-II frame
-    '''
-    def __init__(self,G2frame):
-        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
-            G2frame=G2frame,
-            formatName = 'SHELX',
-            extension='.ins',
-            longFormatName = 'Export phase as SHELX .ins file'
+class ExportPhaseText(G2IO.ExportBaseclass):
+    '''Used to create a text file for a phase
+
+    :param wx.Frame G2frame: reference to main GSAS-II frame
+    '''
+    def __init__(self,G2frame):
+        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
+            G2frame=G2frame,
+            formatName = 'text',
+            extension='.txt',
+            longFormatName = 'Export phase as text file'
             )
         self.exporttype = ['phase']
-        self.multiple = True
-
-    def Exporter(self,event=None):
-        '''Export as a SHELX .ins file
+        self.multiple = True # allow multiple phases to be selected
+
+    def Exporter(self,event=None):
+        '''Export a phase as a text file
         '''
         # the export process starts here
@@ -45 +45 @@
         # create a dict with refined values and their uncertainties
         self.loadParmDict()
-        if self.SetupExport(event,                         # set export parameters
-                            AskFile=True
-                            ): return 
+        if self.SetupExport( # set export parameters
+            event,                         
+            AskFile=True     # prompt the user for a file name
+            ): return 
+        self.OpenFile(self.filename)
+        # if more than one format is selected, put them into a single file
         for phasenam in self.phasenam:
             phasedict = self.Phases[phasenam] # pointer to current phase info            
             i = self.Phases[phasenam]['pId']
-            if len(self.phasenam) > 1: # if more than one filename is included, add a phase #
-                nam,ext = os.path.splitext(self.filename)
-                fil = nam+"_"+str(i)+ext
-            else:
-                fil = self.filename
-            fp = self.OpenFile(fil)
-            self.Write("TITL from "+str(self.G2frame.GSASprojectfile)+" phase "+str(phasenam))
-            # get cell parameters 
-            pfx = str(phasedict['pId'])+'::'
-            A,sigA = G2stIO.cellFill(pfx,phasedict['General']['SGData'],self.parmDict,self.sigDict)
-            #cellSig = G2stIO.getCellEsd(pfx,
-            #                           phasedict['General']['SGData'],A,
-            #                           self.OverallParms['Covariance'])  # returns 7 vals, includes sigVol
-            #cellList = G2lat.A2cell(A) + (G2lat.calc_V(A),)
-            # write out cell parameters with dummy (0.5A) wavelength
-            self.Write("CELL 0.5 {:.5f} {:.5f} {:.5f} {:.3f} {:.3f} {:.3f}".format(*G2lat.A2cell(A)))
-            
-
-            self.CloseFile()
-            print('Phase '+str(phasenam)+' written to file '+str(fil))
+            self.Write('\n'+80*'=')
+            self.Write("Phase "+str(phasenam)+" from "+str(self.G2frame.GSASprojectfile))
+            self.Write("\nSpace group = "+str(phasedict['General']['SGData']['SpGrp'].strip()))
+            # get cell parameters & print them
+            cellList,cellSig = self.GetCell(phasenam)
+            prevsig = 0
+            for lbl,defsig,val,sig in zip(
+                ['a','b','c','alpha','beta ','gamma','volume'],
+                3*[-0.00001] + 3*[-0.001] + [-0.01], # sign values to use when no sigma
+                cellList,cellSig
+                ):
+                if sig:
+                    txt = G2mth.ValEsd(val,sig)
+                    prevsig = -sig # use this as the significance for next value
+                else:
+                    txt = G2mth.ValEsd(val,min(defsig,prevsig),True)
+                self.Write(lbl+' = '+txt)
+            # get atoms and print them in nice columns
+            AtomsList = self.GetAtoms(phasenam)
+            fmt = "{:8s} {:4s} {:4s} {:12s} {:12s} {:12s} {:10s} {:10s}"
+            self.Write('\nAtoms\n'+80*'-')
+            self.Write(fmt.format("label","elem","mult","x","y","z","frac","Uiso"))
+            self.Write(80*'-')
+            aniso = False
+            for lbl,typ,mult,xyz,td in AtomsList:
+                vals = [lbl,typ,str(mult)]
+                if xyz[3][0] == 0: continue
+                for val,sig in xyz:
+                    vals.append(G2mth.ValEsd(val,sig))
+                if len(td) == 1:
+                    vals.append(G2mth.ValEsd(td[0][0],td[0][1]))
+                else:
+                    vals.append("aniso")
+                    aniso = True
+                self.Write(fmt.format(*vals))
+            # print anisotropic values, if any
+            if aniso:
+                self.Write('\nAnisotropic parameters')
+                self.Write(80*'-')
+                fmt = "{:8s} {:4s} {:10s} {:10s} {:10s} {:10s} {:10s} {:10s}"
+                self.Write(fmt.format("label","elem",'U11','U22','U33','U12','U13','U23'))
+                self.Write(80*'-')
+                for lbl,typ,mult,xyz,td in AtomsList:
+                    if len(td) == 1: continue
+                    if xyz[3][0] == 0: continue
+                    vals = [lbl,typ]
+                    for val,sig in td:
+                        vals.append(G2mth.ValEsd(val,sig))
+                    self.Write(fmt.format(*vals))
+            print('Phase '+str(phasenam)+' written to file '+str(self.filename))                        
+        self.CloseFile()
+
+class ExportPowderText(G2IO.ExportBaseclass):
+    '''Used to create a text file for a powder data set
+
+    :param wx.Frame G2frame: reference to main GSAS-II frame
+    '''
+    def __init__(self,G2frame):
+        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
+            G2frame=G2frame,
+            formatName = 'text',
+            extension='.txt',
+            longFormatName = 'Export powder data as text file'
+            )
+        self.exporttype = ['powder']
+        self.multiple = False # only allow one histogram to be selected
+
+    def Exporter(self,event=None):
+        '''Export a set of powder data as a text file
+        '''
+        # the export process starts here
+        # load all of the tree into a set of dicts
+        self.loadTree()
+        print 'Exporter',self.defaultSaveFile()
+        if self.SetupExport( # set export parameters
+            event,
+            AskFile=False # use the default file name
+            #AskFile=True
+            ): return 
+        self.OpenFile()
+        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
+        histblk = self.Histograms[hist]
+        #inst = histblk['Instrument Parameters'][0]
+        #hId = histblk['hId']
+        #pfx = ':' + str(hId) + ':'
+        fmt = 2*"{:12.3f} " + "{:12.5f} " + 2*"{:12.3f} "
+        hfmt = 5*"{:>12s} "
+        self.Write(hfmt.format("x","y_obs","weight","y_calc","y_bkg"))
+        for x,yobs,yw,ycalc,ybkg,obsmcalc in zip(histblk['Data'][0],
+                                                 histblk['Data'][1],
+                                                 histblk['Data'][2],
+                                                 histblk['Data'][3],
+                                                 histblk['Data'][4],
+                                                 histblk['Data'][5],
+                                                 ):
+            self.Write(fmt.format(x,yobs,yw,ycalc,ybkg))
+        self.CloseFile()
+        print(str(hist)+' written to file '+str(self.filename))                        
+
+class ExportPowderReflText(G2IO.ExportBaseclass):
+    '''Used to create a text file of reflections from a powder data set
+
+    :param wx.Frame G2frame: reference to main GSAS-II frame
+    '''
+    def __init__(self,G2frame):
+        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
+            G2frame=G2frame,
+            formatName = 'reflection list as text',
+            extension='.txt',
+            longFormatName = 'Export powder reflection list as a text file'
+            )
+        self.exporttype = ['powder']
+        self.multiple = False # only allow one histogram to be selected
+
+    def Exporter(self,event=None):
+        '''Export a set of powder reflections as a text file
+        '''
+        # load all of the tree into a set of dicts
+        self.loadTree()
+        if self.SetupExport( # set export parameters
+            event,
+            AskFile=False # use the default file name
+            #AskFile=True
+            ): return 
+        self.OpenFile()
+        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
+        histblk = self.Histograms[hist]
+        hklfmt = "{:.0f},{:.0f},{:.0f}"
+        hfmt = "{:>8s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s}"
+        fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f}"
+        for phasenam in histblk['Reflection Lists']:
+            self.Write('\nPhase '+str(phasenam))
+            self.Write(80*'=')
+            self.Write(hfmt.format("h,k,l","2-theta","F_obs","F_calc","phase","mult"))
+            self.Write(80*'=')
+            for (
+                h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,eqlist,phaselist,Icorr,FFdict
+                ) in histblk['Reflection Lists'][phasenam]:
+                self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult))
+        self.CloseFile()
+        print(str(hist)+'reflections written to file '+str(self.filename))                        
+
+class ExportSingleText(G2IO.ExportBaseclass):
+    '''Used to create a text file with single crystal reflection data
+
+    :param wx.Frame G2frame: reference to main GSAS-II frame
+    '''
+    def __init__(self,G2frame):
+        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
+            G2frame=G2frame,
+            formatName = 'reflection list as text',
+            extension='.txt',
+            longFormatName = 'Export reflection list as a text file'
+            )
+        self.exporttype = ['single']
+        self.multiple = False # only allow one histogram to be selected
+
+    def Exporter(self,event=None):
+        '''Export a set of single crystal data as a text file
+        '''
+        # the export process starts here
+        # load all of the tree into a set of dicts
+        self.loadTree()
+        if self.SetupExport( # set export parameters
+            event,
+            AskFile=False # use the default file name
+            #AskFile=True
+            ): return 
+        self.OpenFile()
+        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
+        histblk = self.Histograms[hist]
+        hklfmt = "{:.0f},{:.0f},{:.0f}"
+        hfmt = "{:>10s} {:>8s} {:>12s} {:>12s} {:>12s} {:>7s} {:>6s}"
+        fmt = "{:>10s} {:8.3f} {:12.2f} {:12.4f} {:12.2f} {:7.2f} {:6.0f}"
+        self.Write(80*'=')
+        self.Write(hfmt.format("h,k,l","d-space","F_obs","sig(Fobs)","F_calc","phase","mult"))
+        self.Write(80*'=')
+        for (
+            h,k,l,mult,dsp,Fobs,sigFobs,Fcalc,FobsT,FcalcT,phase,eqlist,phaselist,Icorr,FFdict
+            ) in histblk['Data']:
+            self.Write(fmt.format(hklfmt.format(h,k,l),dsp,Fobs,sigFobs,Fcalc,phase,mult))
+        self.CloseFile()
+        print(str(hist)+' written to file '+str(self.filename))                        
+