source: trunk/exports/G2export_examples.py @ 1123

Last change on this file since 1123 was 1123, checked in by toby, 8 years ago

add import and export routines to sphinx

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1#!/usr/bin/env python
2# -*- coding: utf-8 -*-
3########### SVN repository information ###################
4# $Date: 2013-10-25 19:24:22 +0000 (Fri, 25 Oct 2013) $
5# $Author: toby $
6# $Revision: 1123 $
7# $URL: trunk/exports/G2export_examples.py $
8# $Id: G2export_examples.py 1123 2013-10-25 19:24:22Z toby $
9########### SVN repository information ###################
10'''
11*Module G2export_examples: Examples*
12-------------------------------------------
13
14Code to demonstrate how GSAS-II data export routines are created. The
15classes defined here, :class:`ExportPhaseText`,
16:class:`ExportSingleText`, :class:`ExportPowderReflText`,
17and :class:`ExportPowderText` each demonstrate a different type
18of export. Also see :class:`G2export_map.ExportMapASCII` for an
19example of a map export.
20
21'''
22import os.path
23import GSASIIpath
24GSASIIpath.SetVersionNumber("$Revision: 1123 $")
25import GSASIIIO as G2IO
26#import GSASIIgrid as G2gd
27#import GSASIIstrIO as G2stIO
28import GSASIImath as G2mth
29#import GSASIIlattice as G2lat
30#import GSASIIspc as G2spc
31#import GSASIIphsGUI as G2pg
32#import GSASIIstrMain as G2stMn
33
34class ExportPhaseText(G2IO.ExportBaseclass):
35    '''Used to create a text file for a phase
36
37    :param wx.Frame G2frame: reference to main GSAS-II frame
38    '''
39    def __init__(self,G2frame):
40        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
41            G2frame=G2frame,
42            formatName = 'Text file',
43            extension='.txt',
44            longFormatName = 'Export phase as text file'
45            )
46        self.exporttype = ['phase']
47        self.multiple = True # allow multiple phases to be selected
48
49    def Exporter(self,event=None):
50        '''Export a phase as a text file
51        '''
52        # the export process starts here
53        self.InitExport(event)
54        # load all of the tree into a set of dicts
55        self.loadTree()
56        # create a dict with refined values and their uncertainties
57        self.loadParmDict()
58        if self.ExportSelect( # set export parameters
59            AskFile=True     # prompt the user for a file name
60            ): return 
61        self.OpenFile(self.filename)
62        # if more than one format is selected, put them into a single file
63        for phasenam in self.phasenam:
64            phasedict = self.Phases[phasenam] # pointer to current phase info           
65            i = self.Phases[phasenam]['pId']
66            self.Write('\n'+80*'=')
67            self.Write("Phase "+str(phasenam)+" from "+str(self.G2frame.GSASprojectfile))
68            self.Write("\nSpace group = "+str(phasedict['General']['SGData']['SpGrp'].strip()))
69            # get cell parameters & print them
70            cellList,cellSig = self.GetCell(phasenam)
71            prevsig = 0
72            for lbl,defsig,val,sig in zip(
73                ['a','b','c','alpha','beta ','gamma','volume'],
74                3*[-0.00001] + 3*[-0.001] + [-0.01], # sign values to use when no sigma
75                cellList,cellSig
76                ):
77                if sig:
78                    txt = G2mth.ValEsd(val,sig)
79                    prevsig = -sig # use this as the significance for next value
80                else:
81                    txt = G2mth.ValEsd(val,min(defsig,prevsig),True)
82                self.Write(lbl+' = '+txt)
83            # get atoms and print them in nice columns
84            AtomsList = self.GetAtoms(phasenam)
85            fmt = "{:8s} {:4s} {:4s} {:12s} {:12s} {:12s} {:10s} {:10s}"
86            self.Write('\nAtoms\n'+80*'-')
87            self.Write(fmt.format("label","elem","mult","x","y","z","frac","Uiso"))
88            self.Write(80*'-')
89            aniso = False
90            for lbl,typ,mult,xyz,td in AtomsList:
91                vals = [lbl,typ,str(mult)]
92                if xyz[3][0] == 0: continue
93                for val,sig in xyz:
94                    vals.append(G2mth.ValEsd(val,sig))
95                if len(td) == 1:
96                    vals.append(G2mth.ValEsd(td[0][0],td[0][1]))
97                else:
98                    vals.append("aniso")
99                    aniso = True
100                self.Write(fmt.format(*vals))
101            # print anisotropic values, if any
102            if aniso:
103                self.Write('\nAnisotropic parameters')
104                self.Write(80*'-')
105                fmt = "{:8s} {:4s} {:10s} {:10s} {:10s} {:10s} {:10s} {:10s}"
106                self.Write(fmt.format("label","elem",'U11','U22','U33','U12','U13','U23'))
107                self.Write(80*'-')
108                for lbl,typ,mult,xyz,td in AtomsList:
109                    if len(td) == 1: continue
110                    if xyz[3][0] == 0: continue
111                    vals = [lbl,typ]
112                    for val,sig in td:
113                        vals.append(G2mth.ValEsd(val,sig))
114                    self.Write(fmt.format(*vals))
115            print('Phase '+str(phasenam)+' written to file '+str(self.filename))                       
116        self.CloseFile()
117
118class ExportPowderText(G2IO.ExportBaseclass):
119    '''Used to create a text file for a powder data set
120
121    :param wx.Frame G2frame: reference to main GSAS-II frame
122    '''
123    def __init__(self,G2frame):
124        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
125            G2frame=G2frame,
126            formatName = 'Text file',
127            extension='.txt',
128            longFormatName = 'Export powder data as text file'
129            )
130        self.exporttype = ['powder']
131        self.multiple = False # only allow one histogram to be selected
132
133    def Exporter(self,event=None):
134        '''Export a set of powder data as a text file
135        '''
136        # the export process starts here
137        self.InitExport(event)
138        # load all of the tree into a set of dicts
139        self.loadTree()
140        if self.ExportSelect( # set export parameters
141            AskFile=False # use the default file name
142            #AskFile=True
143            ): return 
144        self.OpenFile()
145        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
146        histblk = self.Histograms[hist]
147        fmt = 2*"{:12.3f} " + "{:12.5f} " + 2*"{:12.3f} "
148        hfmt = 5*"{:>12s} "
149        self.Write(hfmt.format("x","y_obs","weight","y_calc","y_bkg"))
150        for x,yobs,yw,ycalc,ybkg,obsmcalc in zip(histblk['Data'][0],
151                                                 histblk['Data'][1],
152                                                 histblk['Data'][2],
153                                                 histblk['Data'][3],
154                                                 histblk['Data'][4],
155                                                 histblk['Data'][5],
156                                                 ):
157            self.Write(fmt.format(x,yobs,yw,ycalc,ybkg))
158        self.CloseFile()
159        print(str(hist)+' written to file '+str(self.filename))                       
160class ExportPowderReflText(G2IO.ExportBaseclass):
161    '''Used to create a text file of reflections from a powder data set
162
163    :param wx.Frame G2frame: reference to main GSAS-II frame
164    '''
165    def __init__(self,G2frame):
166        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
167            G2frame=G2frame,
168            formatName = 'reflection list as text',
169            extension='.txt',
170            longFormatName = 'Export powder reflection list as a text file'
171            )
172        self.exporttype = ['powder']
173        self.multiple = False # only allow one histogram to be selected
174
175    def Exporter(self,event=None):
176        '''Export a set of powder reflections as a text file
177        '''
178        self.InitExport(event)
179        # load all of the tree into a set of dicts
180        self.loadTree()
181        if self.ExportSelect( # set export parameters
182            AskFile=False # use the default file name
183            #AskFile=True
184            ): return 
185        self.OpenFile()
186        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
187        histblk = self.Histograms[hist]
188        hklfmt = "{:.0f},{:.0f},{:.0f}"
189        hfmt = "{:>8s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s}"
190        fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f}"
191        for phasenam in histblk['Reflection Lists']:
192            self.Write('\nPhase '+str(phasenam))
193            self.Write(80*'=')
194            self.Write(hfmt.format("h,k,l","2-theta","F_obs","F_calc","phase","mult"))
195            self.Write(80*'=')
196            for (
197                h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,eqlist,phaselist,Icorr,FFdict
198                ) in histblk['Reflection Lists'][phasenam]:
199                self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult))
200        self.CloseFile()
201        print(str(hist)+'reflections written to file '+str(self.filename))                       
202
203class ExportSingleText(G2IO.ExportBaseclass):
204    '''Used to create a text file with single crystal reflection data
205
206    :param wx.Frame G2frame: reference to main GSAS-II frame
207    '''
208    def __init__(self,G2frame):
209        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
210            G2frame=G2frame,
211            formatName = 'Text file',
212            extension='.txt',
213            longFormatName = 'Export reflection list as a text file'
214            )
215        self.exporttype = ['single']
216        self.multiple = False # only allow one histogram to be selected
217
218    def Exporter(self,event=None):
219        '''Export a set of single crystal data as a text file
220        '''
221        # the export process starts here
222        self.InitExport(event)
223        # load all of the tree into a set of dicts
224        self.loadTree()
225        if self.ExportSelect( # set export parameters
226            AskFile=False # use the default file name
227            #AskFile=True
228            ): return 
229        self.OpenFile()
230        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
231        histblk = self.Histograms[hist]
232        hklfmt = "{:.0f},{:.0f},{:.0f}"
233        hfmt = "{:>10s} {:>8s} {:>12s} {:>12s} {:>12s} {:>7s} {:>6s}"
234        fmt = "{:>10s} {:8.3f} {:12.2f} {:12.4f} {:12.2f} {:7.2f} {:6.0f}"
235        self.Write(80*'=')
236        self.Write(hfmt.format("h,k,l","d-space","F_obs","sig(Fobs)","F_calc","phase","mult"))
237        self.Write(80*'=')
238        for (
239            h,k,l,mult,dsp,Fobs,sigFobs,Fcalc,FobsT,FcalcT,phase,eqlist,phaselist,Icorr,FFdict
240            ) in histblk['Data']:
241            self.Write(fmt.format(hklfmt.format(h,k,l),dsp,Fobs,sigFobs,Fcalc,phase,mult))
242        self.CloseFile()
243        print(str(hist)+' written to file '+str(self.filename))                       
244
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