Changeset 997
- Timestamp:
- Jul 17, 2013 4:11:37 PM (10 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASII.py
r982 r997 1068 1068 text='Export HKLs...') 1069 1069 self.ExportHKL.append(item) 1070 item.Enable(False)1071 1070 self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId()) 1072 1071 … … 2139 2138 2140 2139 def OnExportHKL(self,event): 2141 event.Skip() 2140 dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '', 2141 '(*.*)|*.*',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) 2142 try: 2143 if dlg.ShowModal() == wx.ID_OK: 2144 self.peaklistfile = dlg.GetPath() 2145 self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile) 2146 file = open(self.peaklistfile,'w') 2147 item, cookie = self.PatternTree.GetFirstChild(self.root) 2148 while item: 2149 name = self.PatternTree.GetItemText(item) 2150 if 'PWDR' in name: 2151 item2, cookie2 = self.PatternTree.GetFirstChild(item) 2152 while item2: 2153 name2 = self.PatternTree.GetItemText(item2) 2154 if name2 == 'Reflection Lists': 2155 data = self.PatternTree.GetItemPyData(item2) 2156 phases = data.keys() 2157 for phase in phases: 2158 peaks = data[phase] 2159 file.write("%s %s %s \n" % (name,phase,' Reflection List')) 2160 file.write('%s \n'%(' h k l m 2-theta wid F**2')) 2161 for peak in peaks: 2162 FWHM = G2pwd.getgamFW(peak[7],peak[6]) 2163 file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.3f \n" % \ 2164 (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[5],FWHM,peak[8])) 2165 item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2) 2166 item, cookie = self.PatternTree.GetNextChild(self.root, cookie) 2167 file.close() 2168 finally: 2169 dlg.Destroy() 2142 2170 2143 2171 def OnExportPDF(self,event): -
trunk/GSASIIpwd.py
r945 r997 443 443 sig = lambda Th,U,V,W: 1.17741*math.sqrt(max(0.001,U*tand(Th)**2+V*tand(Th)+W))*math.pi/180. 444 444 gam = lambda Th,X,Y: (X/cosd(Th)+Y*tand(Th))*math.pi/180. 445 gamFW = lambda s,g: math.exp(math.log(s**5+2.69269*s**4*g+2.42843*s**3*g**2+4.47163*s**2*g**3+0.07842*s*g**4+g**5)/5.)446 445 s = sig(TTh/2.,Inst['U'][1],Inst['V'][1],Inst['W'][1])*100. 447 446 g = gam(TTh/2.,Inst['X'][1],Inst['Y'][1])*100. 448 return gamFW(g,s) 447 return getgamFW(g,s) 448 449 def getgamFW(g,s): 450 'needs a doc string' 451 gamFW = lambda s,g: math.exp(math.log(s**5+2.69269*s**4*g+2.42843*s**3*g**2+4.47163*s**2*g**3+0.07842*s*g**4+g**5)/5.) 452 return gamFW(g,s) 449 453 450 454 def getFCJVoigt(pos,intens,sig,gam,shl,xdata): -
trunk/GSASIIpwdGUI.py
r961 r997 1981 1981 G2plt.PlotPatterns(G2frame) 1982 1982 1983 1984 1983 if G2frame.dataDisplay: 1985 1984 G2frame.dataFrame.Clear()
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