| 1 | # -*- coding: utf-8 -*- |
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| 2 | ########### SVN repository information ################### |
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| 3 | # $Date: 2014-10-26 20:36:02 +0000 (Sun, 26 Oct 2014) $ |
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| 4 | # $Author: toby $ |
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| 5 | # $Revision: 1544 $ |
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| 6 | # $URL: trunk/imports/G2pwd_xye.py $ |
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| 7 | # $Id: G2pwd_xye.py 1544 2014-10-26 20:36:02Z toby $ |
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| 8 | ########### SVN repository information ################### |
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| 9 | ''' |
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| 10 | *Module G2pwd_xye: Topas .xye data* |
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| 11 | ------------------------------------ |
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| 12 | |
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| 13 | Routine to read in powder data from a Topas-compatible .xye file |
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| 14 | |
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| 15 | ''' |
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| 16 | |
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| 17 | import sys |
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| 18 | import os.path as ospath |
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| 19 | import numpy as np |
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| 20 | import GSASIIIO as G2IO |
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| 21 | import GSASIIpath |
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| 22 | GSASIIpath.SetVersionNumber("$Revision: 1544 $") |
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| 23 | class xye_ReaderClass(G2IO.ImportPowderData): |
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| 24 | 'Routines to import powder data from a .xye file' |
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| 25 | def __init__(self): |
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| 26 | super(self.__class__,self).__init__( # fancy way to self-reference |
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| 27 | extensionlist=('.xye',), |
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| 28 | strictExtension=False, |
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| 29 | formatName = 'Topas xye', |
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| 30 | longFormatName = 'Topas .xye powder data file' |
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| 31 | ) |
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| 32 | |
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| 33 | # Validate the contents -- make sure we only have valid lines |
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| 34 | def ContentsValidator(self, filepointer): |
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| 35 | 'Look through the file for expected types of lines in a valid Topas file' |
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| 36 | gotCcomment = False |
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| 37 | begin = True |
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| 38 | self.GSAS = False |
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| 39 | for i,S in enumerate(filepointer): |
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| 40 | if i > 1000: break |
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| 41 | if begin: |
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| 42 | if gotCcomment and S.find('*/') > -1: |
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| 43 | begin = False |
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| 44 | continue |
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| 45 | if S.strip().startswith('/*'): |
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| 46 | gotCcomment = True |
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| 47 | continue |
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| 48 | if S[0] == '#': |
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| 49 | continue #ignore comments, if any |
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| 50 | else: |
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| 51 | begin = False |
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| 52 | # valid line to read? |
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| 53 | vals = S.split() |
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| 54 | if len(vals) == 2 or len(vals) == 3: |
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| 55 | continue |
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| 56 | else: |
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| 57 | self.errors = 'Unexpected information in line: '+str(i+1) |
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| 58 | self.errors += ' '+str(S) |
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| 59 | return False |
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| 60 | return True # no errors encountered |
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| 61 | |
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| 62 | def Reader(self,filename,filepointer, ParentFrame=None, **unused): |
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| 63 | 'Read a Topas file' |
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| 64 | x = [] |
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| 65 | y = [] |
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| 66 | w = [] |
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| 67 | try: |
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| 68 | gotCcomment = False |
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| 69 | begin = True |
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| 70 | for i,S in enumerate(filepointer): |
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| 71 | self.errors = 'Error reading line: '+str(i+1) |
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| 72 | # or a block of comments delimited by /* and */ |
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| 73 | # or (GSAS style) each line can begin with '#' |
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| 74 | if begin: |
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| 75 | if gotCcomment and S.find('*/') > -1: |
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| 76 | self.comments.append(S[:-1]) |
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| 77 | begin = False |
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| 78 | continue |
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| 79 | if S.strip().startswith('/*'): |
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| 80 | self.comments.append(S[:-1]) |
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| 81 | gotCcomment = True |
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| 82 | continue |
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| 83 | if S[0] == '#': |
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| 84 | self.comments.append(S[:-1]) |
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| 85 | continue #ignore comments, if any |
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| 86 | else: |
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| 87 | begin = False |
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| 88 | # valid line to read |
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| 89 | vals = S.split() |
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| 90 | if len(vals) < 2: |
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| 91 | print 'Line '+str(i+1)+' cannot be read:\n\t'+S |
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| 92 | continue |
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| 93 | try: |
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| 94 | x.append(float(vals[0])) |
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| 95 | f = float(vals[1]) |
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| 96 | if f <= 0.0: |
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| 97 | y.append(0.0) |
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| 98 | w.append(0.0) |
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| 99 | elif len(vals) == 3: |
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| 100 | y.append(float(vals[1])) |
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| 101 | w.append(1.0/float(vals[2])**2) |
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| 102 | else: |
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| 103 | y.append(float(vals[1])) |
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| 104 | w.append(1.0/float(vals[1])) |
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| 105 | except ValueError: |
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| 106 | msg = 'Error parsing number in line '+str(i+1) |
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| 107 | print msg |
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| 108 | print S |
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| 109 | break |
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| 110 | except: |
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| 111 | msg = 'Error in line '+str(i+1) |
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| 112 | print msg |
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| 113 | print S |
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| 114 | break |
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| 115 | N = len(x) |
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| 116 | self.powderdata = [ |
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| 117 | np.array(x), # x-axis values |
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| 118 | np.array(y), # powder pattern intensities |
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| 119 | np.array(w), # 1/sig(intensity)^2 values (weights) |
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| 120 | np.zeros(N), # calc. intensities (zero) |
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| 121 | np.zeros(N), # calc. background (zero) |
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| 122 | np.zeros(N), # obs-calc profiles |
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| 123 | ] |
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| 124 | self.powderentry[0] = filename |
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| 125 | #self.powderentry[1] = pos # bank offset (N/A here) |
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| 126 | self.powderentry[2] = 1 # xye file only has one bank |
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| 127 | self.idstring = ospath.basename(filename) |
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| 128 | # scan comments for temperature |
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| 129 | Temperature = 300 |
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| 130 | for S in self.comments: |
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| 131 | if 'Temp' in S.split('=')[0]: |
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| 132 | try: |
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| 133 | Temperature = float(S.split('=')[1]) |
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| 134 | except: |
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| 135 | pass |
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| 136 | self.Sample['Temperature'] = Temperature |
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| 137 | |
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| 138 | return True |
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| 139 | except Exception as detail: |
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| 140 | self.errors += '\n '+str(detail) |
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| 141 | print self.formatName+' read error:'+str(detail) # for testing |
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| 142 | import traceback |
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| 143 | traceback.print_exc(file=sys.stdout) |
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| 144 | return False |
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| 145 | |
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