| 1 | # -*- coding: utf-8 -*- |
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| 2 | ########### SVN repository information ################### |
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| 3 | # $Date: 2012-02-13 11:33:35 -0600 (Mon, 13 Feb 2012) $ |
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| 4 | # $Author: vondreele & toby $ |
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| 5 | # $Revision: 482 $ |
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| 6 | # $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/G2importphase.py $ |
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| 7 | # $Id: G2importphase.py 482 2012-02-13 17:33:35Z vondreele $ |
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| 8 | ########### SVN repository information ################### |
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| 9 | # short routines to read in structure factors from simple file formats |
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| 10 | # |
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| 11 | import sys |
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| 12 | import numpy as np |
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| 13 | import GSASIIIO as G2IO |
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| 14 | |
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| 15 | class HKLF_ReaderClass(G2IO.ImportStructFactor): |
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| 16 | 'Routines to import reflections from a HKLF file' |
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| 17 | def __init__(self): |
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| 18 | super(self.__class__,self).__init__( # fancy way to self-reference |
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| 19 | extensionlist=('.hkl','.HKL'), |
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| 20 | strictExtension=False, |
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| 21 | formatName = 'HKL', |
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| 22 | longFormatName = 'Simple (hkl Fo sig(Fo)) Structure factor file' |
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| 23 | ) |
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| 24 | # Validate the contents |
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| 25 | def ContentsValidator(self, filepointer): |
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| 26 | S = filepointer.readline() |
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| 27 | while '#' in S[0]: #get past comments, if any |
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| 28 | S = filepointer.readline() |
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| 29 | for i in range(3): # scan a few lines |
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| 30 | S = S.split() |
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| 31 | if len(S) != 5: return False |
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| 32 | for v in S: |
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| 33 | try: |
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| 34 | float(v) |
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| 35 | except ValueError: |
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| 36 | return False |
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| 37 | S = filepointer.readline() |
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| 38 | return True |
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| 39 | |
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| 40 | def Reader(self,filename,filepointer, ParentFrame=None): |
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| 41 | try: |
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| 42 | for S in filepointer: |
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| 43 | if S[0] == '#': continue #ignore comments, if any |
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| 44 | h,k,l,Fo,sigFo = S.split() |
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| 45 | HKL = np.array([int(h),int(k),int(l)]) |
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| 46 | Fo = float(Fo) |
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| 47 | sigFo = float(sigFo) |
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| 48 | self.RefList.append([HKL,Fo**2,2.*Fo*sigFo,0,0,0,0]) # HKL. Fo**2, sig(Fo**2), Fc, Fcp, Fcpp & phase |
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| 49 | #print HKL,Fo**2,2.*Fo*sigFo |
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| 50 | self.UpdateControls(Type='Fosq',FcalcPresent=False) # set Fobs type & if Fcalc values are loaded |
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| 51 | self.UpdateParameters(Type='SXC',Wave=None) # histogram type |
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| 52 | return True |
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| 53 | except Exception as detail: |
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| 54 | print self.formatName+' read error:'+str(detail) # for testing |
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| 55 | import traceback |
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| 56 | traceback.print_exc(file=sys.stdout) |
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| 57 | return False |
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