| 1 | # -*- coding: utf-8 -*- |
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| 2 | #testXNFF.py |
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| 3 | ''' |
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| 4 | *testXNFF: Check x-ray & neutron form factor computation* |
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| 5 | ========================================= |
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| 6 | |
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| 7 | Use this to check form factors used in neutron scattering |
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| 8 | |
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| 9 | ''' |
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| 10 | |
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| 11 | import sys |
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| 12 | import wx |
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| 13 | import numpy as np |
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| 14 | import GSASIIpath |
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| 15 | GSASIIpath.SetBinaryPath() |
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| 16 | import GSASIItestplot as plot |
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| 17 | import GSASIIElem as G2el |
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| 18 | import GSASIIElemGUI as G2elG |
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| 19 | import atmdata |
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| 20 | WACV = wx.ALIGN_CENTER_VERTICAL |
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| 21 | |
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| 22 | def create(parent): |
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| 23 | return testXNFF(parent) |
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| 24 | |
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| 25 | [wxID_FILEEXIT, wxID_PICKELEM, |
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| 26 | ] = [wx.NewId() for _init_coll_File_Items in range(2)] |
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| 27 | |
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| 28 | class testXNFF(wx.Frame): |
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| 29 | def _init_ctrls(self, parent): |
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| 30 | wx.Frame.__init__(self, name='testXNFF', parent=parent, |
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| 31 | size=wx.Size(460, 250),style=wx.DEFAULT_FRAME_STYLE, title='Test Xray & Neutron Form Factors') |
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| 32 | self.testFFMenu = wx.MenuBar() |
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| 33 | self.File = wx.Menu(title='') |
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| 34 | self.File.Append(wxID_PICKELEM,'Pick element','Pick element') |
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| 35 | self.File.Append(wxID_FILEEXIT,'Exit','Exit from testXNFF') |
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| 36 | self.Bind(wx.EVT_MENU,self.OnPickElement,id=wxID_PICKELEM) |
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| 37 | self.Bind(wx.EVT_MENU, self.OnFileExit, id=wxID_FILEEXIT) |
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| 38 | self.testFFMenu.Append(menu=self.File, title='File') |
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| 39 | self.SetMenuBar(self.testFFMenu) |
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| 40 | self.testFFPanel = wx.ScrolledWindow(self) |
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| 41 | self.plotNB = plot.PlotNotebook() |
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| 42 | |
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| 43 | def __init__(self, parent): |
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| 44 | self._init_ctrls(parent) |
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| 45 | self.Bind(wx.EVT_CLOSE, self.ExitMain) |
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| 46 | |
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| 47 | def ExitMain(self, event): |
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| 48 | sys.exit() |
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| 49 | |
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| 50 | def OnFileExit(self,event): |
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| 51 | self.Close() |
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| 52 | |
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| 53 | def OnPickElement(self,Parms): |
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| 54 | |
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| 55 | PE = G2elG.PickElement(self.testFFPanel,oneOnly=True) |
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| 56 | if PE.ShowModal() == wx.ID_OK: |
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| 57 | self.xrayFFs = G2el.GetFormFactorCoeff(PE.Elem) |
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| 58 | self.Elem = PE.Elem |
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| 59 | self.atmInfo = G2el.GetAtomInfo(PE.Elem) |
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| 60 | self.magFFs = G2el.GetMagFormFacCoeff(PE.Elem) |
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| 61 | PE.Destroy() |
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| 62 | self.MakePlot() |
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| 63 | |
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| 64 | def MakePlot(self): |
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| 65 | |
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| 66 | def test1(): |
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| 67 | fplot = self.plotNB.add('Neutron scattering lengths').gca() |
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| 68 | lams = np.linspace(0.3,10.0,1000,True) |
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| 69 | |
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| 70 | BLtable = {} |
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| 71 | El = self.Elem.capitalize() |
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| 72 | for isotope in self.atmInfo['Isotopes']: |
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| 73 | if 'Nat' in isotope: |
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| 74 | BLtable[isotope] = ['',atmdata.AtmBlens[El+'_']] |
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| 75 | else: |
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| 76 | BLtable[isotope] = ['',atmdata.AtmBlens[El+'_'+isotope]] |
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| 77 | for isotope in BLtable: |
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| 78 | if 'BW-LS' in BLtable[isotope][1]: |
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| 79 | b0 = np.ones_like(lams)*BLtable[isotope][1]['BW-LS'][0] |
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| 80 | else: |
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| 81 | b0 = np.ones_like(lams)*BLtable[isotope][1]['SL'][0] |
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| 82 | bp,bpp = G2el.BlenResTOF([isotope,],BLtable,lams) |
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| 83 | fplot.plot(lams,b0,label=isotope+El+' b0') |
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| 84 | fplot.plot(lams,bp[0],label=isotope+El+" b'") |
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| 85 | fplot.plot(lams,bpp[0],label=isotope+El+' b"') |
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| 86 | |
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| 87 | fplot.legend(loc='best') |
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| 88 | fplot.set_xlabel('wavelength, A') |
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| 89 | fplot.set_ylabel('b') |
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| 90 | |
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| 91 | def test2(): |
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| 92 | fplot = self.plotNB.add('X-ray form factors').gca() |
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| 93 | sq = np.linspace(0,2.,1000,True) |
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| 94 | for El in self.xrayFFs: |
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| 95 | F = G2el.ScatFac(El, sq**2) |
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| 96 | fplot.plot(sq,F,label=El['Symbol']) |
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| 97 | fplot.legend(loc='best') |
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| 98 | fplot.set_xlabel('sin-theta/lambda') |
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| 99 | fplot.set_ylabel('form factor') |
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| 100 | |
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| 101 | def test3(): |
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| 102 | fplot = self.plotNB.add('magnetic form factors').gca() |
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| 103 | sq = np.linspace(0,1.,1000,True) |
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| 104 | for El in self.magFFs: |
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| 105 | El['gfac'] = 2.0 |
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| 106 | F = G2el.MagScatFac(El, sq**2) |
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| 107 | fplot.plot(sq,F,label=El['Symbol']) |
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| 108 | fplot.legend(loc='best') |
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| 109 | fplot.set_xlabel('sin-theta/lambda') |
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| 110 | fplot.set_ylabel('form factor') |
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| 111 | |
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| 112 | while self.plotNB.nb.GetPageCount(): |
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| 113 | self.plotNB.nb.DeletePage(0) |
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| 114 | test1() |
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| 115 | test2() |
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| 116 | test3() |
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| 117 | |
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| 118 | self.plotNB.Show() |
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| 119 | |
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| 120 | class testFFmain(wx.App): |
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| 121 | def OnInit(self): |
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| 122 | self.main = testXNFF(None) |
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| 123 | self.main.Show() |
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| 124 | self.SetTopWindow(self.main) |
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| 125 | return True |
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| 126 | |
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| 127 | def main(): |
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| 128 | 'Starts main application to compute and plot form factors' |
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| 129 | application = testFFmain(0) |
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| 130 | application.MainLoop() |
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| 131 | |
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| 132 | if __name__ == '__main__': |
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| 133 | GSASIIpath.InvokeDebugOpts() |
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| 134 | main() |
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