source: trunk/exports/G2export_csv.py @ 1127

#!/usr/bin/env python
# -*- coding: utf-8 -*-
########### SVN repository information ###################
# $Date: 2013-10-29 16:42:23 +0000 (Tue, 29 Oct 2013) $
# $Author: toby $
# $Revision: 1127 $
# $URL: trunk/exports/G2export_csv.py $
# $Id: G2export_csv.py 1127 2013-10-29 16:42:23Z toby $
########### SVN repository information ###################
'''
*Module G2export_csv: Spreadsheet export*
-------------------------------------------

Code to create .csv (comma-separated variable) files for
GSAS-II data export to a spreadsheet program, etc.

'''
import os.path
import GSASIIpath
GSASIIpath.SetVersionNumber("$Revision: 1127 $")
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 GSASIIphsGUI as G2pg
#import GSASIIstrMain as G2stMn

def WriteList(obj,headerItems):
    '''Write a CSV header

    :param object obj: Exporter object
    :param list headerItems: items to write as a header
    '''
    line = ''
    for lbl in headerItems:
        if line: line += ','
        line += '"'+lbl+'"'
    obj.Write(line)

class ExportPhaseCSV(G2IO.ExportBaseclass):
    '''Used to create a csv 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 = 'CSV file',
            extension='.csv',
            longFormatName = 'Export phase as comma-separated (csv) file'
            )
        self.exporttype = ['phase']
        self.multiple = True # allow multiple phases to be selected

    def Exporter(self,event=None):
        '''Export a phase as a csv 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( # set export parameters
            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']
            self.Write('"'+"Phase "+str(phasenam)+" from "+str(self.G2frame.GSASprojectfile)+'"')
            self.Write('\n"Space group:","'+str(phasedict['General']['SGData']['SpGrp'].strip())+'"')
            # get cell parameters & print them
            cellList,cellSig = self.GetCell(phasenam)
            WriteList(self,['a','b','c','alpha','beta','gamma','volume'])

            line = ''
            for defsig,val in zip(
                3*[-0.00001] + 3*[-0.001] + [-0.01], # sign values to use when no sigma
                cellList
                ):
                txt = G2mth.ValEsd(val,defsig)
                if line: line += ','
                line += txt
            self.Write(line)
                
            # get atoms and print separated by commas
            AtomsList = self.GetAtoms(phasenam)
            # check for aniso atoms
            aniso = False
            for lbl,typ,mult,xyz,td in AtomsList:
                if len(td) != 1: aniso = True               
            lbllist = ["label","elem","mult","x","y","z","frac","Uiso"]
            if aniso: lbllist += ['U11','U22','U33','U12','U13','U23']
            WriteList(self,lbllist)
                
            for lbl,typ,mult,xyz,td in AtomsList:
                line = '"' + lbl + '","' + typ + '",' + str(mult) + ','
                for val,sig in xyz:
                    line += G2mth.ValEsd(val,-abs(sig))
                    line += ","
                if len(td) == 1:
                    line += G2mth.ValEsd(td[0][0],-abs(td[0][1]))
                else:
                    line += ","
                    for val,sig in td:
                        line += G2mth.ValEsd(val,-abs(sig))
                        line += ","
                self.Write(line)
            print('Phase '+str(phasenam)+' written to file '+str(self.filename))                        
        self.CloseFile()

class ExportPowderCSV(G2IO.ExportBaseclass):
    '''Used to create a csv 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 = 'CSV file',
            extension='.csv',
            longFormatName = 'Export powder data as comma-separated (csv) 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 csv 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=False # use the default file name
            ): return 
        self.OpenFile()
        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
        histblk = self.Histograms[hist]
        WriteList(self,("x","y_obs","weight","y_calc","y_bkg"))
        fmt = 2*"{:.3f}," + "{:.5f}," + 2*"{:.3f},"
        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 ExportPowderReflCSV(G2IO.ExportBaseclass):
    '''Used to create a csv 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 CSV',
            extension='.csv',
            longFormatName = 'Export powder reflection list as a comma-separated (csv) 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 csv file
        '''
        self.InitExport(event)
        # load all of the tree into a set of dicts
        self.loadTree()
        if self.ExportSelect( # set export parameters
            AskFile=False # use the default file name
            ): return 
        self.OpenFile()
        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
        histblk = self.Histograms[hist]
        # table of phases
        self.Write('"Phase name","phase #"')
        for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])):
            self.Write('"'+str(phasenam)+'",'+str(i))
        self.Write('')
        # note addition of a phase # flag at end (i)
        WriteList(self,("h","k","l","2-theta","F_obs","F_calc","phase","mult","phase #"))
        fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}"
        for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])):
            for (
                h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr
                ) in histblk['Reflection Lists'][phasenam]['RefList']:
                self.Write(fmt.format(h,k,l,pos,Fobs,Fcalc,phase,mult,i))
        self.CloseFile()
        print(str(hist)+'reflections written to file '+str(self.filename))

class ExportSingleCSV(G2IO.ExportBaseclass):
    '''Used to create a csv 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 = 'CSV file',
            extension='.csv',
            longFormatName = 'Export reflection list as a comma-separated (csv) 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 csv 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=False # use the default file name
            ): return 
        self.OpenFile()
        hist = self.histnam[0] # there should only be one histogram, in any case take the 1st
        histblk = self.Histograms[hist]
        WriteList(self,("h","k","l","d-space","F_obs","sig(Fobs)","F_calc","phase","mult"))
        fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.2f},{:.4f},{:.2f},{:.2f},{:.0f}"
        for (
            h,k,l,mult,dsp,Fobs,sigFobs,Fcalc,FobsT,FcalcT,phase,Icorr
            ) in histblk['Data']['RefList']:
            self.Write(fmt.format(h,k,l,dsp,Fobs,sigFobs,Fcalc,phase,mult))
        self.CloseFile()
        print(str(hist)+' written to file '+str(self.filename))