Source Code for Module diffpy.pdffit2.ipy_ext

 1  #!/usr/bin/env python 
 2   
 3  """This module defines functions within IPython session to simulate 
 4  the old pdffit2 interactive session. 
 5   
 6  Usage: %load_ext diffpy.pdffit2.ipy_ext 
 7  """ 
 8   
 9   
10 -def load_ipython_extension(ipython): 
11      from diffpy.pdffit2 import PdfFit 
12      pf = PdfFit() 
13      pdf = EasyPDFPlotting(pf) 
14      print('        Type  help(pdffit)  or  help(topic)  for information.') 
15      print 
16      ns = dict(pdffit=PdfFit, pdf=pdf) 
17      pf._exportAll(ns) 
18      ipython.user_ns.update(ns) 
19      return 
20   
21   
22 -class EasyPDFPlotting(object): 
23      """Convenience functions for accessing and plotting PDFfit2 data. 
24      """ 
25   
26 -    def __init__(self, pdffit_instance): 
27          self._pdffit = pdffit_instance 
28          return 
29   
30      @property 
31 -    def r(self): 
32          "R-grid for PDF simulation." 
33          return self._asarray(self._pdffit.getR(), dtype=float) 
34   
35      @property 
36 -    def Gobs(self): 
37          "Observed PDF data." 
38          return self._asarray(self._pdffit.getpdf_obs(), dtype=float) 
39   
40      @property 
41 -    def Gcalc(self): 
42          "Calculated PDF data." 
43          return self._asarray(self._pdffit.getpdf_fit()) 
44   
45      @property 
46 -    def Gdiff(self): 
47          "Difference between the observed and simulated PDF." 
48          return self.Gobs - self.Gcalc 
49   
50 -    def showfit(self, offset=None): 
51          """Plot observed and simulated PDFs and the difference curve. 
52   
53          offset   -- offset for the difference curve. 
54   
55          No return value. 
56          """ 
57          from matplotlib.pyplot import gca 
58          from math import floor 
59          cr = self.r 
60          cGobs = self.Gobs 
61          cGcalc = self.Gcalc 
62          cGdiff = self.Gdiff 
63          if offset is None: 
64              offset = floor(min([min(cGobs), min(cGcalc)]) - max(cGdiff)) 
65          ax = gca() 
66          ax.plot(cr, cGobs, 'r.', cr, cGcalc, 'b-', cr, cGdiff + offset, 'g-') 
67          xl = ax.xaxis.get_label().get_text() 
68          yl = ax.yaxis.get_label().get_text() 
69          if xl == "": 
70              ax.set_xlabel('r (A)') 
71          if yl == "": 
72              ax.set_ylabel('G (A**-2)') 
73          return 
74   
75 -    def showRw(self): 
76          "Plot cumulative Rw." 
77          from matplotlib.pyplot import gca 
78          cRw = self._asarray(self._pdffit.getcrw()) 
79          ax = gca() 
80          ax.plot(self.r, cRw) 
81          ax.set_title('Cumulative Rw = %.4f' % cRw[-1]) 
82          ax.set_xlabel('r') 
83          ax.set_ylabel('Rw') 
84          return 
85   
86      @staticmethod 
87 -    def _asarray(x, dtype=None): 
88          import numpy 
89          return numpy.asarray(x, dtype=dtype) 
90   
91  # End of class EasyPDFPlotting 
92