source: trunk/exports/G2export_examples.py

#!/usr/bin/env python
# -*- coding: utf-8 -*-
'''Classes in :mod:`G2export_examples` follow:
'''
# note documentation in docs/source/exports.rst
#
from __future__ import division, print_function
import os
import numpy as np
import GSASIIpath
GSASIIpath.SetVersionNumber("$Revision: 5791 $")
import GSASIIIO as G2IO
import GSASIIobj as G2obj
import GSASIImath as G2mth
import GSASIIpwd as G2pwd
import GSASIIfiles as G2fil

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 file',
            extension='.txt',
            longFormatName = 'Export phase as text file'
            )
        self.exporttype = ['phase']
        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
        self.InitExport(event)
        # load all of the tree into a set of dicts
        self.loadTree()
        # create a dict with refined values and their uncertainties
        self.loadParmDict()
        if self.ExportSelect(): return # set export parameters; prompt for file name
        self.OpenFile()
        # 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']
            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 '+phasenam+' written to file '+self.fullpath)
        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 file',
            extension='.txt',
            longFormatName = 'Export powder data as text file'
            )
        self.exporttype = ['powder']
        self.multiple = True # allow one or more histogram(s) to be selected

    def Writer(self,TreeName,filename=None):
        self.OpenFile(filename)
        histblk = self.Histograms[TreeName]
        hfmt = 5*"{:12s} "
        digitList = 2*((13,3),) + ((13,5),) + 2*((13,3),)
        
        self.Write(hfmt.format("x","y_obs","weight","y_calc","y_bkg"))
        for vallist in zip(histblk['Data'][0],
                           histblk['Data'][1],
                           histblk['Data'][2],
                           histblk['Data'][3],
                           histblk['Data'][4],
                           #histblk['Data'][5],
                           ):
            strg = ''
            for val,digits in zip(vallist,digitList):
                strg += G2fil.FormatPadValue(val,digits)
            self.Write(strg)
        self.CloseFile()
        
    def Exporter(self,event=None):
        '''Export a set of powder data as a text file
        '''
        # the export process starts here
        self.InitExport(event)
        # load all of the tree into a set of dicts
        self.loadTree()
        if self.ExportSelect( # set export parameters
            AskFile='single' # selected one or more histograms; get file name (1 hist) or a directory (>1)
            ): return 
        filenamelist = []
        for hist in self.histnam:
            if len(self.histnam) == 1:
                name = self.filename
            else:    # multiple files: create a unique name from the histogram
                name = self.MakePWDRfilename(hist)
            fileroot = os.path.splitext(G2obj.MakeUniqueLabel(name,filenamelist))[0]
            self.filename = os.path.join(self.dirname,fileroot + self.extension)
            self.Writer(hist)
            print(hist+' written to file '+self.fullpath)
        
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
        '''
        self.InitExport(event)
        # load all of the tree into a set of dicts
        self.loadTree()
        if self.ExportSelect( # set export parameters
            AskFile='default' # base name on the GPX file name
            ): return 
        self.OpenFile()
        hist = list(self.histnam)[0] # there should only be one histogram, in any case take the 1st
        self.Write('\nHistogram '+hist)
        histblk = self.Histograms[hist]
        for phasenam in histblk['Reflection Lists']:
            phasDict = histblk['Reflection Lists'][phasenam]
            tname = {'T':'TOF','C':'2-theta','B':'2-theta'}[phasDict['Type'][2]]
            self.Write('\nPhase '+str(phasenam))
            if phasDict.get('Super',False):
                self.Write(96*'=')
                hklfmt = "{:.0f},{:.0f},{:.0f},{:.0f}"
                hfmt = "{:>10s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s} {:>8s} {:>8s} {:>8s} {:>8s}"
                if 'T' in phasDict['Type']:
                    fmt = "{:>10s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.3f} {:8.3f} {:8.3f} {:8.4f}"
                else:
                    fmt = "{:>10s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.5f} {:8.5f} {:8.5f} {:8.4f}"
                self.Write(hfmt.format("h,k,l,m",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo"))
                self.Write(96*'=')
                refList = phasDict['RefList']
                for refItem in refList:
                    if 'T' in phasDict['Type']:
                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = refItem[:17]
                        FWHM = G2pwd.getgamFW(gam,sig)
                        self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,prfo))
                    elif 'C' in phasDict['Type']:
                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,prfo = refItem[:14]
                        g = gam/100.    #centideg -> deg
                        s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
                        FWHM = G2pwd.getgamFW(g,s)  #FWHM
                        self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult,s,g,FWHM,prfo))
                    elif 'B' in phasDict['Type']:
                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = refItem[:17]
                        g = gam/100.    #centideg -> deg
                        s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
                        FWHM = G2pwd.getgamFW(g,s)  #FWHM
                        self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult,s,g,FWHM,prfo))
            else:
                self.Write(94*'=')
                hklfmt = "{:.0f},{:.0f},{:.0f}"
                hfmt = "{:>8s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s} {:>8s} {:>8s} {:>8s} {:>8s}"
                if 'T' in phasDict['Type']:
                    fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.3f} {:8.3f} {:8.3f} {:8.4f}"
                else:
                    fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f} {:8.5f} {:8.5f} {:8.5f} {:8.4f}"
                self.Write(hfmt.format("h,k,l",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo"))
                self.Write(94*'=')
                refList = phasDict['RefList']
                for refItem in refList:
                    if 'T' in phasDict['Type']:
                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = refItem[:16]
                        FWHM = G2pwd.getgamFW(gam,sig)
                        self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult,np.sqrt(max(sig,0.0001)),gam,FWHM,prfo))
                    elif 'C' in phasDict['Type']:
                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,prfo = refItem[:13]
                        g = gam/100.    #centideg -> deg
                        s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
                        FWHM = G2pwd.getgamFW(g,s)
                        self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult,   \
                            s,g,FWHM,prfo))
                    elif 'B' in phasDict['Type']:
                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = refItem[:16]
                        g = gam/100.    #centideg -> deg
                        s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
                        FWHM = G2pwd.getgamFW(g,s)
                        self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult,   \
                            s,g,FWHM,prfo))
        self.CloseFile()
        print(hist+'reflections written to file '+self.fullpath)                        

class ExportSingleText(G2IO.ExportBaseclass):
    '''Used to create a text file with single crystal reflection data
    skips user rejected & space group extinct reflections

    :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 file',
            extension='.txt',
            longFormatName = 'Export reflection list as a text file'
            )
        self.exporttype = ['single']
        self.multiple = False # only allow one histogram to be selected

    def Writer(self,hist,filename=None):
        self.OpenFile(filename)
        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","twin"))
        self.Write(80*'=')
        for (
            h,k,l,twin,dsp,Fobs,sigFobs,Fcalc,FobsT,FcalcT,phase,Icorr
            ) in hist.data['data'][1]['RefList']:
            if twin > 0:
                self.Write(fmt.format(hklfmt.format(h,k,l),dsp,Fobs,sigFobs,Fcalc,phase,twin))
        self.CloseFile()
        print(hist.name+' written to file '+self.fullpath)
        
    def Exporter(self,event=None):
        '''Export a set of single crystal data as a text file
        '''
        # the export process starts here
        self.InitExport(event)
        # load all of the tree into a set of dicts
        self.loadTree()
        if self.ExportSelect( # set export parameters
            AskFile='default' # base name on the GPX file name
            ): return 
        self.OpenFile()
        hist = list(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","twin"))
        self.Write(80*'=')
        for (
            h,k,l,twin,dsp,Fobs,sigFobs,Fcalc,FobsT,FcalcT,phase,Icorr
            ) in histblk['Data']['RefList']:
            if twin > 0:
                self.Write(fmt.format(hklfmt.format(h,k,l),dsp,Fobs,sigFobs,Fcalc,phase,twin))
        self.CloseFile()
        print(hist+' written to file '+self.fullpath)