| 1 | #!/usr/bin/env python |
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| 2 | # -*- coding: utf-8 -*- |
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| 3 | ########### SVN repository information ################### |
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| 4 | # $Date: 2022-01-21 19:37:39 +0000 (Fri, 21 Jan 2022) $ |
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| 5 | # $Author: vondreele $ |
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| 6 | # $Revision: 5150 $ |
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| 7 | # $URL: trunk/exports/G2export_csv.py $ |
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| 8 | # $Id: G2export_csv.py 5150 2022-01-21 19:37:39Z vondreele $ |
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| 9 | ########### SVN repository information ################### |
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| 10 | ''' |
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| 11 | *Module G2export_csv: Spreadsheet export* |
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| 12 | ------------------------------------------- |
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| 13 | |
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| 14 | Code to create .csv (comma-separated variable) files for |
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| 15 | GSAS-II data export to a spreadsheet program, etc. |
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| 16 | |
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| 17 | ''' |
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| 18 | from __future__ import division, print_function |
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| 19 | import os.path |
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| 20 | import numpy as np |
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| 21 | import GSASIIpath |
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| 22 | GSASIIpath.SetVersionNumber("$Revision: 5150 $") |
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| 23 | import GSASIIIO as G2IO |
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| 24 | import GSASIIpy3 as G2py3 |
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| 25 | import GSASIIobj as G2obj |
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| 26 | import GSASIImath as G2mth |
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| 27 | import GSASIIpwd as G2pwd |
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| 28 | import GSASIIlattice as G2lat |
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| 29 | |
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| 30 | def WriteList(obj,headerItems): |
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| 31 | '''Write a CSV header |
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| 32 | |
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| 33 | :param object obj: Exporter object |
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| 34 | :param list headerItems: items to write as a header |
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| 35 | ''' |
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| 36 | line = '' |
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| 37 | for lbl in headerItems: |
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| 38 | if line: line += ',' |
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| 39 | line += '"'+lbl+'"' |
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| 40 | obj.Write(line) |
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| 41 | |
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| 42 | class ExportPhaseCSV(G2IO.ExportBaseclass): |
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| 43 | '''Used to create a csv file for a phase |
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| 44 | |
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| 45 | :param wx.Frame G2frame: reference to main GSAS-II frame |
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| 46 | ''' |
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| 47 | def __init__(self,G2frame): |
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| 48 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
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| 49 | G2frame=G2frame, |
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| 50 | formatName = 'CSV file', |
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| 51 | extension='.csv', |
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| 52 | longFormatName = 'Export phase as comma-separated (csv) file' |
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| 53 | ) |
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| 54 | self.exporttype = ['phase'] |
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| 55 | self.multiple = True # allow multiple phases to be selected |
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| 56 | |
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| 57 | def Writer(self,hist,phasenam,mode='w'): |
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| 58 | self.OpenFile(mode=mode) |
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| 59 | # test for aniso atoms |
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| 60 | aniso = False |
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| 61 | AtomsList = self.GetAtoms(phasenam) |
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| 62 | for lbl,typ,mult,xyz,td in AtomsList: |
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| 63 | if len(td) != 1: |
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| 64 | aniso = True |
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| 65 | break |
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| 66 | if mode == 'w': |
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| 67 | lbllist = ['hist','phase','a','b','c','alpha','beta','gamma','volume'] |
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| 68 | lbllist += ["atm label","elem","mult","x","y","z","frac","Uiso"] |
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| 69 | if aniso: lbllist += ['U11','U22','U33','U12','U13','U23'] |
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| 70 | WriteList(self,lbllist) |
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| 71 | |
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| 72 | cellList,cellSig = self.GetCell(phasenam) |
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| 73 | line = '"' + str(hist)+ '","' + str(phasenam) + '"' |
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| 74 | for defsig,val in zip( |
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| 75 | 3*[-0.00001] + 3*[-0.001] + [-0.01], # sets sig. figs. |
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| 76 | cellList |
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| 77 | ): |
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| 78 | txt = G2mth.ValEsd(val,defsig) |
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| 79 | if line: line += ',' |
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| 80 | line += txt |
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| 81 | self.Write(line) |
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| 82 | |
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| 83 | # get atoms and print separated by commas |
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| 84 | AtomsList = self.GetAtoms(phasenam) |
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| 85 | for lbl,typ,mult,xyz,td in AtomsList: |
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| 86 | line = ",,,,,,,,," |
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| 87 | line += '"' + lbl + '","' + typ + '",' + str(mult) + ',' |
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| 88 | for val,sig in xyz: |
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| 89 | line += G2mth.ValEsd(val,-abs(sig)) |
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| 90 | line += "," |
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| 91 | if len(td) == 1: |
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| 92 | line += G2mth.ValEsd(td[0][0],-abs(td[0][1])) |
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| 93 | else: |
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| 94 | line += "," |
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| 95 | for val,sig in td: |
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| 96 | line += G2mth.ValEsd(val,-abs(sig)) |
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| 97 | line += "," |
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| 98 | self.Write(line) |
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| 99 | |
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| 100 | if mode == 'w': |
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| 101 | print('Phase '+phasenam+' written to file '+self.fullpath) |
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| 102 | self.CloseFile() |
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| 103 | |
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| 104 | def Exporter(self,event=None): |
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| 105 | '''Export a phase as a csv file |
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| 106 | ''' |
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| 107 | # the export process starts here |
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| 108 | self.InitExport(event) |
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| 109 | # load all of the tree into a set of dicts |
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| 110 | self.loadTree() |
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| 111 | # create a dict with refined values and their uncertainties |
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| 112 | self.loadParmDict() |
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| 113 | if self.ExportSelect(): return # set export parameters; get file name |
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| 114 | self.OpenFile() |
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| 115 | # if more than one phase is selected, put them into a single file |
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| 116 | for phasenam in self.phasenam: |
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| 117 | phasedict = self.Phases[phasenam] # pointer to current phase info |
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| 118 | i = self.Phases[phasenam]['pId'] |
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| 119 | self.Write('"'+"Phase "+str(phasenam)+" from "+str(self.G2frame.GSASprojectfile)+'"') |
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| 120 | self.Write('\n"Space group:","'+str(phasedict['General']['SGData']['SpGrp'].strip())+'"') |
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| 121 | # get cell parameters & print them |
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| 122 | cellList,cellSig = self.GetCell(phasenam) |
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| 123 | WriteList(self,['a','b','c','alpha','beta','gamma','volume']) |
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| 124 | |
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| 125 | line = '' |
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| 126 | for defsig,val in zip( |
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| 127 | 3*[-0.00001] + 3*[-0.001] + [-0.01], # sign values to use when no sigma |
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| 128 | cellList |
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| 129 | ): |
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| 130 | txt = G2mth.ValEsd(val,defsig) |
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| 131 | if line: line += ',' |
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| 132 | line += txt |
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| 133 | self.Write(line) |
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| 134 | |
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| 135 | # get atoms and print separated by commas |
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| 136 | AtomsList = self.GetAtoms(phasenam) |
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| 137 | # check for aniso atoms |
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| 138 | aniso = False |
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| 139 | for lbl,typ,mult,xyz,td in AtomsList: |
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| 140 | if len(td) != 1: aniso = True |
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| 141 | lbllist = ["label","elem","mult","x","y","z","frac","Uiso"] |
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| 142 | if aniso: lbllist += ['U11','U22','U33','U12','U13','U23'] |
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| 143 | WriteList(self,lbllist) |
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| 144 | |
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| 145 | for lbl,typ,mult,xyz,td in AtomsList: |
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| 146 | line = '"' + lbl + '","' + typ + '",' + str(mult) + ',' |
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| 147 | for val,sig in xyz: |
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| 148 | line += G2mth.ValEsd(val,-abs(sig)) |
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| 149 | line += "," |
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| 150 | if len(td) == 1: |
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| 151 | line += G2mth.ValEsd(td[0][0],-abs(td[0][1])) |
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| 152 | else: |
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| 153 | line += "," |
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| 154 | for val,sig in td: |
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| 155 | line += G2mth.ValEsd(val,-abs(sig)) |
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| 156 | line += "," |
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| 157 | self.Write(line) |
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| 158 | print('Phase '+phasenam+' written to file '+self.fullpath) |
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| 159 | self.CloseFile() |
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| 160 | |
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| 161 | class ExportPowderCSV(G2IO.ExportBaseclass): |
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| 162 | '''Used to create a csv file for a powder data set |
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| 163 | |
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| 164 | :param wx.Frame G2frame: reference to main GSAS-II frame |
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| 165 | ''' |
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| 166 | def __init__(self,G2frame): |
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| 167 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
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| 168 | G2frame=G2frame, |
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| 169 | formatName = 'histogram CSV file', |
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| 170 | extension='.csv', |
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| 171 | longFormatName = 'Export powder data as comma-separated (csv) file' |
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| 172 | ) |
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| 173 | self.exporttype = ['powder'] |
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| 174 | #self.multiple = False # only allow one histogram to be selected |
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| 175 | self.multiple = True |
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| 176 | |
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| 177 | def Writer(self,TreeName,filename=None,mode='w'): |
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| 178 | #print filename |
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| 179 | self.OpenFile(filename,mode=mode) |
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| 180 | self.Write('"Histogram","'+TreeName+'"') |
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| 181 | histblk = self.Histograms[TreeName] |
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| 182 | Parms = self.Histograms[TreeName]['Instrument Parameters'][0] |
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| 183 | for parm in Parms: |
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| 184 | if parm in ['Type','Source',]: |
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| 185 | line = '"Instparm: %s","%s"'%(parm,Parms[parm][0]) |
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| 186 | elif parm in ['Lam','Zero',]: |
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| 187 | line = '"Instparm: %s",%10.6f'%(parm,Parms[parm][1]) |
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| 188 | else: |
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| 189 | line = '"Instparm: %s",%10.2f'%(parm,Parms[parm][1]) |
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| 190 | self.Write(line) |
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| 191 | Samp = self.Histograms[TreeName]['Sample Parameters'] |
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| 192 | for samp in Samp: |
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| 193 | if samp in ['InstrName','Type']: |
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| 194 | line = '"Samparm: %s",%s'%(samp,Samp[samp]) |
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| 195 | elif samp in ['Azimuth','Chi','Gonio. radius','Omega','Phi','Pressure','Temperature','Time']: |
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| 196 | line = '"Samparm: %s",%10.2f'%(samp,Samp[samp]) |
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| 197 | elif samp in ['DisplaceX','DisplaceY','Scale','Shift','SurfRoughA','SurfRoughB','Transparency']: |
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| 198 | line = '"Samparm: %s",%10.2f'%(samp,Samp[samp][0]) |
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| 199 | else: |
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| 200 | continue |
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| 201 | self.Write(line) |
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| 202 | WriteList(self,("x","y_obs","weight","y_calc","y_bkg","Q")) |
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| 203 | digitList = 2*((13,3),) + ((13,5),) + 3*((13,3),) |
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| 204 | for vallist in zip(histblk['Data'][0], |
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| 205 | histblk['Data'][1], |
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| 206 | histblk['Data'][2], |
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| 207 | histblk['Data'][3], |
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| 208 | histblk['Data'][4], |
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| 209 | #histblk['Data'][5], |
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| 210 | 2*np.pi/G2lat.Pos2dsp(Parms,histblk['Data'][0]) |
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| 211 | ): |
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| 212 | line = "" |
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| 213 | for val,digits in zip(vallist,digitList): |
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| 214 | if line: line += ',' |
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| 215 | line += '%.6g'%val |
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| 216 | # line += G2py3.FormatValue(val,digits) |
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| 217 | self.Write(line) |
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| 218 | if mode == 'w': |
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| 219 | print('Powder data written to CSV file '+self.fullpath) |
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| 220 | self.CloseFile() |
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| 221 | |
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| 222 | def Exporter(self,event=None): |
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| 223 | '''Export a set of powder data as a csv file |
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| 224 | ''' |
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| 225 | # the export process starts here |
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| 226 | self.InitExport(event) |
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| 227 | # load all of the tree into a set of dicts |
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| 228 | self.loadTree() |
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| 229 | if self.ExportSelect( # set export parameters |
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| 230 | AskFile='single' # get a file name/directory to save in |
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| 231 | ): return |
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| 232 | filenamelist = [] |
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| 233 | for hist in self.histnam: |
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| 234 | if len(self.histnam) == 1: |
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| 235 | name = self.filename |
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| 236 | else: # multiple files: create a unique name from the histogram |
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| 237 | name = self.MakePWDRfilename(hist) |
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| 238 | fileroot = os.path.splitext(G2obj.MakeUniqueLabel(name,filenamelist))[0] |
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| 239 | # create the file |
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| 240 | self.filename = os.path.join(self.dirname,fileroot + self.extension) |
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| 241 | self.Writer(hist) |
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| 242 | print('Histogram '+hist+' written to file '+self.fullpath) |
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| 243 | |
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| 244 | class ExportMultiPowderCSV(G2IO.ExportBaseclass): |
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| 245 | '''Used to create a csv file for a stack of powder data sets suitable for display |
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| 246 | purposes only; no y-calc or weights are exported only x & y-obs |
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| 247 | :param wx.Frame G2frame: reference to main GSAS-II frame |
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| 248 | ''' |
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| 249 | def __init__(self,G2frame): |
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| 250 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
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| 251 | G2frame=G2frame, |
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| 252 | formatName = 'stacked CSV file', |
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| 253 | extension='.csv', |
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| 254 | longFormatName = 'Export powder data sets as a (csv) file - x,y-o1,y-o2,... only' |
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| 255 | ) |
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| 256 | self.exporttype = ['powder'] |
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| 257 | #self.multiple = False # only allow one histogram to be selected |
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| 258 | self.multiple = True |
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| 259 | |
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| 260 | def Exporter(self,event=None): |
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| 261 | '''Export a set of powder data as a single csv file |
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| 262 | ''' |
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| 263 | # the export process starts here |
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| 264 | self.InitExport(event) |
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| 265 | # load all of the tree into a set of dicts |
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| 266 | self.loadTree() |
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| 267 | if self.ExportSelect( # set export parameters |
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| 268 | AskFile='ask' # only one file is ever written |
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| 269 | ): return |
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| 270 | csvData = [] |
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| 271 | headList = ["x",] |
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| 272 | digitList = [] |
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| 273 | self.filename = os.path.join(self.dirname,os.path.splitext(self.filename)[0] |
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| 274 | + self.extension) |
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| 275 | for ihst,hist in enumerate(self.histnam): |
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| 276 | histblk = self.Histograms[hist] |
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| 277 | headList.append('y_obs_'+G2obj.StripUnicode(hist[5:].replace(' ','_'))) |
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| 278 | if not ihst: |
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| 279 | digitList = [(13,3),] |
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| 280 | csvData.append(histblk['Data'][0]) |
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| 281 | digitList += [(13,3),] |
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| 282 | csvData.append(histblk['Data'][1]) |
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| 283 | print('Histogram '+hist+' added to file...') |
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| 284 | self.OpenFile() |
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| 285 | WriteList(self,headList) |
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| 286 | for vallist in np.array(csvData).T: |
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| 287 | line = "" |
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| 288 | for val,digits in zip(vallist,digitList): |
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| 289 | if line: line += ',' |
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| 290 | line += '%.6g'%val |
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| 291 | # line += G2py3.FormatValue(val,digits) |
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| 292 | self.Write(line) |
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| 293 | self.CloseFile() |
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| 294 | print('...file '+self.fullpath+' written') |
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| 295 | |
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| 296 | class ExportPowderReflCSV(G2IO.ExportBaseclass): |
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| 297 | '''Used to create a csv file of reflections from a powder data set |
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| 298 | |
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| 299 | :param wx.Frame G2frame: reference to main GSAS-II frame |
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| 300 | ''' |
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| 301 | def __init__(self,G2frame): |
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| 302 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
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| 303 | G2frame=G2frame, |
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| 304 | formatName = 'reflection list CSV file', |
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| 305 | extension='.csv', |
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| 306 | longFormatName = 'Export powder reflection list as a comma-separated (csv) file' |
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| 307 | ) |
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| 308 | self.exporttype = ['powder'] |
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| 309 | self.multiple = False # only allow one histogram to be selected |
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| 310 | |
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| 311 | def Writer(self,TreeName,filename=None,mode='w'): |
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| 312 | self.OpenFile(filename,mode=mode) |
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| 313 | histblk = self.Histograms[TreeName] |
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| 314 | self.write(TreeName,histblk) |
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| 315 | self.CloseFile() |
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| 316 | if mode == "w": print(TreeName+' reflections written to file '+self.fullpath) |
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| 317 | |
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| 318 | def Exporter(self,event=None): |
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| 319 | '''Export a set of powder reflections as a csv file |
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| 320 | ''' |
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| 321 | self.InitExport(event) |
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| 322 | # load all of the tree into a set of dicts |
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| 323 | self.loadTree() |
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| 324 | if self.ExportSelect(): return # set export parameters, get file name |
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| 325 | hist = list(self.histnam)[0] # there should only be one histogram, in any case take the 1st |
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| 326 | histblk = self.Histograms[hist] |
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| 327 | self.OpenFile() |
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| 328 | self.write(hist,histblk) |
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| 329 | self.CloseFile() |
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| 330 | print(hist+' reflections written to file '+self.fullpath) |
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| 331 | |
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| 332 | def write(self,hist,histblk): |
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| 333 | self.Write('"Histogram","'+hist+'"') |
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| 334 | self.Write('') |
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| 335 | # table of phases |
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| 336 | self.Write('"Phase name","phase #"') |
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| 337 | for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])): |
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| 338 | self.Write('"'+str(phasenam)+'",'+str(i)) |
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| 339 | self.Write('') |
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| 340 | # note addition of a phase # flag at end (i) |
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| 341 | for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])): |
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| 342 | phasDict = histblk['Reflection Lists'][phasenam] |
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| 343 | tname = {'T':'TOF','C':'2-theta','B':'2-theta'}[phasDict['Type'][2]] |
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| 344 | if phasDict.get('Super',False): |
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| 345 | WriteList(self,("h","k","l","m","d-sp",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo","phase #")) |
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| 346 | if 'T' in phasDict['Type']: |
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| 347 | fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:.4f},{:d}" |
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| 348 | else: |
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| 349 | fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:.4f},{:d}" |
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| 350 | refList = phasDict['RefList'] |
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| 351 | for refItem in refList: |
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| 352 | if 'T' in phasDict['Type']: |
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| 353 | h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:17] |
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| 354 | FWHM = G2pwd.getgamFW(gam,sig) |
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| 355 | self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,i)) |
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| 356 | elif 'C' in phasDict['Type']: #convert to deg |
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| 357 | h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,Prfo = refItem[:14] |
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| 358 | s = np.sqrt(max(sig,0.0001))/100. #var -> sig in deg |
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| 359 | g = gam/100. #-> deg |
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| 360 | FWHM = G2pwd.getgamFW(g,s) |
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| 361 | self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,i)) |
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| 362 | elif 'B' in phasDict['Type']: #convert to deg |
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| 363 | h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:17] |
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| 364 | s = np.sqrt(max(sig,0.0001))/100. #var -> sig in deg |
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| 365 | g = gam/100. #-> deg |
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| 366 | FWHM = G2pwd.getgamFW(g,s) |
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| 367 | self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,i)) |
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| 368 | else: |
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| 369 | WriteList(self,("h","k","l","d-sp",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo","phase #")) |
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| 370 | if 'T' in phasDict['Type']: |
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| 371 | fmt = "{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:.4f},{:d}" |
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| 372 | else: |
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| 373 | fmt = "{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:.4f},{:d}" |
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| 374 | refList = phasDict['RefList'] |
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| 375 | for refItem in refList: |
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| 376 | if 'T' in phasDict['Type']: |
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| 377 | h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:16] |
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| 378 | FWHM = G2pwd.getgamFW(gam,sig) |
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| 379 | self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,Prfo,i)) |
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| 380 | elif 'C' in phasDict['Type']: #convert to deg |
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| 381 | h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,Prfo = refItem[:13] |
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| 382 | g = gam/100. |
|---|
| 383 | s = np.sqrt(max(sig,0.0001))/100. |
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| 384 | FWHM = G2pwd.getgamFW(g,s) |
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| 385 | self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,Prfo,i)) |
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| 386 | elif 'B' in phasDict['Type']: #convert to deg |
|---|
| 387 | h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:16] |
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| 388 | g = gam/100. |
|---|
| 389 | s = np.sqrt(max(sig,0.0001))/100. |
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| 390 | FWHM = G2pwd.getgamFW(g,s) |
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| 391 | self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,Prfo,i)) |
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| 392 | |
|---|
| 393 | class ExportSASDCSV(G2IO.ExportBaseclass): |
|---|
| 394 | '''Used to create a csv file for a small angle data set |
|---|
| 395 | |
|---|
| 396 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 397 | ''' |
|---|
| 398 | def __init__(self,G2frame): |
|---|
| 399 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 400 | G2frame=G2frame, |
|---|
| 401 | formatName = 'CSV file', |
|---|
| 402 | extension='.csv', |
|---|
| 403 | longFormatName = 'Export small angle data as comma-separated (csv) file' |
|---|
| 404 | ) |
|---|
| 405 | self.exporttype = ['sasd'] |
|---|
| 406 | #self.multiple = False # only allow one histogram to be selected |
|---|
| 407 | self.multiple = True |
|---|
| 408 | |
|---|
| 409 | def Writer(self,TreeName,filename=None): |
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| 410 | self.OpenFile(filename) |
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| 411 | histblk = self.Histograms[TreeName] |
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| 412 | if len(self.Histograms[TreeName]['Models']['Size']['Distribution']): |
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| 413 | self.Write('"Size Distribution"') |
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| 414 | Distr = np.array(self.Histograms[TreeName]['Models']['Size']['Distribution']) |
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| 415 | WriteList(self,("bin_pos","bin_width","bin_value")) |
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| 416 | digitList = 2*((13,3),)+((13,4,'g'),) |
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| 417 | for bindata in Distr.T: |
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| 418 | line = "" |
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| 419 | for val,digits in zip(bindata,digitList): |
|---|
| 420 | if line: line += ',' |
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| 421 | line += G2py3.FormatValue(val,digits) |
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| 422 | self.Write(line) |
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| 423 | self.Write('"Small angle data"') |
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| 424 | Parms = self.Histograms[TreeName]['Instrument Parameters'][0] |
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| 425 | for parm in Parms: |
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| 426 | if parm in ['Type','Source',]: |
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| 427 | line = '"Instparm: %s","%s"'%(parm,Parms[parm][0]) |
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| 428 | elif parm in ['Lam',]: |
|---|
| 429 | line = '"Instparm: %s",%10.6f'%(parm,Parms[parm][1]) |
|---|
| 430 | else: |
|---|
| 431 | line = '"Instparm: %s",%10.2f'%(parm,Parms[parm][1]) |
|---|
| 432 | self.Write(line) |
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| 433 | WriteList(self,("q","y_obs","y_sig","y_calc","y_bkg")) |
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| 434 | digitList = 5*((13,5,'g'),) |
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| 435 | for vallist in zip(histblk['Data'][0], |
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| 436 | histblk['Data'][1], |
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| 437 | 1./np.sqrt(histblk['Data'][2]), |
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| 438 | histblk['Data'][3], |
|---|
| 439 | histblk['Data'][4], |
|---|
| 440 | ): |
|---|
| 441 | line = "" |
|---|
| 442 | for val,digits in zip(vallist,digitList): |
|---|
| 443 | if line: line += ',' |
|---|
| 444 | line += '%.6g'%val |
|---|
| 445 | # line += G2py3.FormatValue(val,digits) |
|---|
| 446 | self.Write(line) |
|---|
| 447 | self.CloseFile() |
|---|
| 448 | |
|---|
| 449 | def Exporter(self,event=None): |
|---|
| 450 | '''Export a set of small angle data as a csv file |
|---|
| 451 | ''' |
|---|
| 452 | # the export process starts here |
|---|
| 453 | self.InitExport(event) |
|---|
| 454 | # load all of the tree into a set of dicts |
|---|
| 455 | self.loadTree() |
|---|
| 456 | if self.ExportSelect( # set export parameters |
|---|
| 457 | AskFile='single' # get a file name/directory to save in |
|---|
| 458 | ): return |
|---|
| 459 | filenamelist = [] |
|---|
| 460 | for hist in self.histnam: |
|---|
| 461 | if len(self.histnam) == 1: |
|---|
| 462 | name = self.filename |
|---|
| 463 | else: # multiple files: create a unique name from the histogram |
|---|
| 464 | name = self.MakePWDRfilename(hist) |
|---|
| 465 | fileroot = os.path.splitext(G2obj.MakeUniqueLabel(name,filenamelist))[0] |
|---|
| 466 | # create the file |
|---|
| 467 | self.filename = os.path.join(self.dirname,fileroot + self.extension) |
|---|
| 468 | self.Writer(hist) |
|---|
| 469 | print('Histogram '+hist+' written to file '+self.fullpath) |
|---|
| 470 | |
|---|
| 471 | class ExportREFDCSV(G2IO.ExportBaseclass): |
|---|
| 472 | '''Used to create a csv file for a reflectometry data set |
|---|
| 473 | |
|---|
| 474 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 475 | ''' |
|---|
| 476 | def __init__(self,G2frame): |
|---|
| 477 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 478 | G2frame=G2frame, |
|---|
| 479 | formatName = 'CSV file', |
|---|
| 480 | extension='.csv', |
|---|
| 481 | longFormatName = 'Export reflectometry data as comma-separated (csv) file' |
|---|
| 482 | ) |
|---|
| 483 | self.exporttype = ['refd'] |
|---|
| 484 | #self.multiple = False # only allow one histogram to be selected |
|---|
| 485 | self.multiple = True |
|---|
| 486 | |
|---|
| 487 | def Writer(self,TreeName,filename=None): |
|---|
| 488 | self.OpenFile(filename) |
|---|
| 489 | histblk = self.Histograms[TreeName] |
|---|
| 490 | self.Write('"Reflectometry data"') |
|---|
| 491 | Parms = self.Histograms[TreeName]['Instrument Parameters'][0] |
|---|
| 492 | for parm in Parms: |
|---|
| 493 | if parm in ['Type','Source',]: |
|---|
| 494 | line = '"Instparm: %s","%s"'%(parm,Parms[parm][0]) |
|---|
| 495 | elif parm in ['Lam',]: |
|---|
| 496 | line = '"Instparm: %s",%10.6f'%(parm,Parms[parm][1]) |
|---|
| 497 | else: |
|---|
| 498 | line = '"Instparm: %s",%10.2f'%(parm,Parms[parm][1]) |
|---|
| 499 | self.Write(line) |
|---|
| 500 | WriteList(self,("q","y_obs","y_sig","y_calc","y_bkg")) |
|---|
| 501 | digitList = 5*((13,5,'g'),) |
|---|
| 502 | for vallist in zip(histblk['Data'][0], |
|---|
| 503 | histblk['Data'][1], |
|---|
| 504 | 1./np.sqrt(histblk['Data'][2]), |
|---|
| 505 | histblk['Data'][3], |
|---|
| 506 | histblk['Data'][4], |
|---|
| 507 | ): |
|---|
| 508 | line = "" |
|---|
| 509 | for val,digits in zip(vallist,digitList): |
|---|
| 510 | if line: line += ',' |
|---|
| 511 | line += '%.6g'%val |
|---|
| 512 | # line += G2py3.FormatValue(val,digits) |
|---|
| 513 | self.Write(line) |
|---|
| 514 | self.CloseFile() |
|---|
| 515 | |
|---|
| 516 | def Exporter(self,event=None): |
|---|
| 517 | '''Export a set of reflectometry data as a csv file |
|---|
| 518 | ''' |
|---|
| 519 | # the export process starts here |
|---|
| 520 | self.InitExport(event) |
|---|
| 521 | # load all of the tree into a set of dicts |
|---|
| 522 | self.loadTree() |
|---|
| 523 | if self.ExportSelect( # set export parameters |
|---|
| 524 | AskFile='single' # get a file name/directory to save in |
|---|
| 525 | ): return |
|---|
| 526 | filenamelist = [] |
|---|
| 527 | for hist in self.histnam: |
|---|
| 528 | if len(self.histnam) == 1: |
|---|
| 529 | name = self.filename |
|---|
| 530 | else: # multiple files: create a unique name from the histogram |
|---|
| 531 | name = self.MakePWDRfilename(hist) |
|---|
| 532 | fileroot = os.path.splitext(G2obj.MakeUniqueLabel(name,filenamelist))[0] |
|---|
| 533 | # create the file |
|---|
| 534 | self.filename = os.path.join(self.dirname,fileroot + self.extension) |
|---|
| 535 | self.Writer(hist) |
|---|
| 536 | print('Histogram '+hist+' written to file '+self.fullpath) |
|---|
| 537 | |
|---|
| 538 | class ExportSingleCSV(G2IO.ExportBaseclass): |
|---|
| 539 | '''Used to create a csv file with single crystal reflection data |
|---|
| 540 | |
|---|
| 541 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 542 | ''' |
|---|
| 543 | def __init__(self,G2frame): |
|---|
| 544 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 545 | G2frame=G2frame, |
|---|
| 546 | formatName = 'CSV file', |
|---|
| 547 | extension='.csv', |
|---|
| 548 | longFormatName = 'Export reflection list as a comma-separated (csv) file' |
|---|
| 549 | ) |
|---|
| 550 | self.exporttype = ['single'] |
|---|
| 551 | self.multiple = False # only allow one histogram to be selected |
|---|
| 552 | |
|---|
| 553 | def Exporter(self,event=None): |
|---|
| 554 | '''Export a set of single crystal data as a csv file |
|---|
| 555 | ''' |
|---|
| 556 | # the export process starts here |
|---|
| 557 | self.InitExport(event) |
|---|
| 558 | # load all of the tree into a set of dicts |
|---|
| 559 | self.loadTree() |
|---|
| 560 | if self.ExportSelect(): return # set export parameters, get file name |
|---|
| 561 | self.OpenFile() |
|---|
| 562 | hist = self.histnam[0] # there should only be one histogram, in any case take the 1st |
|---|
| 563 | histblk = self.Histograms[hist] |
|---|
| 564 | for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])): |
|---|
| 565 | phasDict = histblk['Reflection Lists'][phasenam] |
|---|
| 566 | tname = {'T':'TOF','C':'2-theta'}[phasDict['Type'][2]] |
|---|
| 567 | if phasDict.get('Super',False): |
|---|
| 568 | WriteList(self,("h","k","l","m",'d-sp',tname,"F_obs","F_calc","phase","mult","phase #")) |
|---|
| 569 | fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}" |
|---|
| 570 | refList = phasDict['RefList'] |
|---|
| 571 | for refItem in refList: |
|---|
| 572 | h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:13] |
|---|
| 573 | self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,i)) |
|---|
| 574 | else: |
|---|
| 575 | WriteList(self,("h","k","l",'d-sp',tname,"F_obs","F_calc","phase","mult","phase #")) |
|---|
| 576 | fmt = "{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}" |
|---|
| 577 | refList = phasDict['RefList'] |
|---|
| 578 | for refItem in refList: |
|---|
| 579 | h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:12] |
|---|
| 580 | self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,i)) |
|---|
| 581 | self.CloseFile() |
|---|
| 582 | print(hist+' written to file '+self.fullname) |
|---|
| 583 | |
|---|
| 584 | class ExportStrainCSV(G2IO.ExportBaseclass): |
|---|
| 585 | '''Used to create a csv file with single crystal reflection data |
|---|
| 586 | |
|---|
| 587 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 588 | ''' |
|---|
| 589 | def __init__(self,G2frame): |
|---|
| 590 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 591 | G2frame=G2frame, |
|---|
| 592 | formatName = 'Strain CSV file', |
|---|
| 593 | extension='.csv', |
|---|
| 594 | longFormatName = 'Export strain results as a comma-separated (csv) file' |
|---|
| 595 | ) |
|---|
| 596 | self.exporttype = ['image'] |
|---|
| 597 | self.multiple = False # only allow one histogram to be selected |
|---|
| 598 | |
|---|
| 599 | def Exporter(self,event=None): |
|---|
| 600 | '''Export a set of single crystal data as a csv file |
|---|
| 601 | ''' |
|---|
| 602 | # the export process starts here |
|---|
| 603 | self.InitExport(event) |
|---|
| 604 | # load all of the tree into a set of dicts |
|---|
| 605 | self.loadTree() |
|---|
| 606 | if self.ExportSelect(): return # set export parameters, get file name |
|---|
| 607 | self.OpenFile() |
|---|
| 608 | hist = self.histnam[0] # there should only be one histogram, in any case take the 1st |
|---|
| 609 | histblk = self.Histograms[hist] |
|---|
| 610 | StrSta = histblk['Stress/Strain'] |
|---|
| 611 | WriteList(self,("Dset","Dcalc","e11","sig(e11)","e12","sig(e12)","e22","sig(e22)")) |
|---|
| 612 | fmt = 2*"{:.5f},"+6*"{:.0f}," |
|---|
| 613 | fmt1 = "{:.5f}" |
|---|
| 614 | fmt2 = "{:.2f},{:.5f},{:.5f}" |
|---|
| 615 | for item in StrSta['d-zero']: |
|---|
| 616 | Emat = item['Emat'] |
|---|
| 617 | Esig = item['Esig'] |
|---|
| 618 | self.Write(fmt.format(item['Dset'],item['Dcalc'],Emat[0],Esig[0],Emat[1],Esig[1],Emat[2],Esig[2])) |
|---|
| 619 | for item in StrSta['d-zero']: |
|---|
| 620 | WriteList(self,("Azm","dobs","dcalc","Dset="+fmt1.format(item['Dset']))) |
|---|
| 621 | ring = np.vstack((item['ImtaObs'],item['ImtaCalc'])) |
|---|
| 622 | for dat in ring.T: |
|---|
| 623 | self.Write(fmt2.format(dat[1],dat[0],dat[2])) |
|---|
| 624 | self.CloseFile() |
|---|
| 625 | print(hist+' written to file '+self.fullpath) |
|---|
