| 1 | #testGSASIIstruct.py |
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| 2 | |
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| 3 | import GSASIIpath |
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| 4 | import GSASIIstruct as G2st |
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| 5 | import numpy as np |
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| 6 | import pytexture as ptx |
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| 7 | ptx.pyqlmninit() #initialize fortran arrays for spherical harmonics |
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| 8 | |
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| 9 | #testing data |
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| 10 | NeedTestData = True |
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| 11 | def TestData(): |
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| 12 | import cPickle |
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| 13 | file = open('structTestdata.dat','rb') |
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| 14 | global parmDict |
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| 15 | parmDict = cPickle.load(file) |
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| 16 | global varylist |
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| 17 | varylist = cPickle.load(file) |
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| 18 | global Histogram |
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| 19 | Histogram = cPickle.load(file) |
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| 20 | global Phases |
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| 21 | Phases = cPickle.load(file) |
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| 22 | global calcControls |
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| 23 | calcControls = cPickle.load(file) |
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| 24 | global pawleyLookup |
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| 25 | pawleyLookup = cPickle.load(file) |
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| 26 | file.close() |
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| 27 | |
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| 28 | global NeedTestData |
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| 29 | NeedTestData = False |
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| 30 | |
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| 31 | def test1(): |
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| 32 | if NeedTestData: TestData() |
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| 33 | limits = Histogram['Limits'][1] |
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| 34 | data = Histogram['Data'] |
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| 35 | xdata = data[0] |
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| 36 | fplot = plotter.add('function test').gca() |
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| 37 | yc,yb = G2st.getPowderProfile(parmDict,xdata,varylist,Histogram,Phases,calcControls,pawleyLookup) |
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| 38 | fplot.plot(xdata,yc+yb,'r') |
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| 39 | |
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| 40 | def test2(name,delt): |
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| 41 | if NeedTestData: TestData() |
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| 42 | varyList = [name,] |
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| 43 | limits = Histogram['Limits'][1] |
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| 44 | data = Histogram['Data'] |
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| 45 | xdata = data[0] |
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| 46 | hplot = plotter.add('derivatives test for '+name).gca() |
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| 47 | ya = G2st.getPowderProfileDerv(parmDict,xdata,varyList,Histogram,Phases,calcControls,pawleyLookup)[0] |
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| 48 | hplot.plot(xdata,ya) |
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| 49 | if 'dA' in name: |
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| 50 | name = ''.join(name.split('d')) |
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| 51 | varyList = [name,] |
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| 52 | parmDict[name] -= delt |
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| 53 | y0,yb = G2st.getPowderProfile(parmDict,xdata,varyList,Histogram,Phases,calcControls,pawleyLookup) |
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| 54 | y0 += yb |
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| 55 | parmDict[name] += 2.*delt |
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| 56 | y1,yb = G2st.getPowderProfile(parmDict,xdata,varyList,Histogram,Phases,calcControls,pawleyLookup) |
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| 57 | y1 += yb |
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| 58 | yn = (y1-y0)/(2.*delt) |
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| 59 | hplot.plot(xdata,yn,'r+') |
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| 60 | hplot.plot(xdata,ya-yn) |
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| 61 | |
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| 62 | if __name__ == '__main__': |
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| 63 | if NeedTestData: TestData() |
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| 64 | import GSASIItestplot as plot |
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| 65 | # parmDict['0:0:Scale'] = 1.0 |
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| 66 | |
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| 67 | global plotter |
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| 68 | plotter = plot.PlotNotebook() |
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| 69 | test1() |
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| 70 | for name in parmDict: |
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| 71 | print name,parmDict[name] |
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| 72 | names = [ |
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| 73 | ['0:0:Size:mx',0.001], |
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| 74 | ['0:0:Mustrain:mx',0.001], |
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| 75 | ['0:0:Size:i',0.001], |
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| 76 | ['0:0:Mustrain:i',0.1], |
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| 77 | ] |
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| 78 | for [name,delt] in names: |
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| 79 | test2(name,delt) |
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| 80 | print "OK" |
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| 81 | plotter.StartEventLoop() |
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