Source code for pySAXS.guisaxs.LSInvariantDlgOLD

#!/usr/bin/python
'''
wx python dialog box for calculation of invariant
'''
import wx
import numpy
import sys
from scipy import integrate
from scipy import interpolate
from scipy import special
from math import  *
import pySAXS.LS.LSsca as LSsca


[docs]class LSInvariantDlg(wx.Frame): def __init__(self,parent,dataset_name,DPQ,DGQ): wx.Frame.__init__(self, parent, 10, "Invariant", size=wx.Size(250,500),pos=wx.Point(50,50),style=wx.MINIMIZE_BOX | wx.SYSTEM_MENU | wx.CAPTION | wx.CLOSE_BOX | wx.CLIP_CHILDREN) self.DPQ=DPQ self.DGQ=DGQ self.dataset_name=dataset_name self.parentwindow=parent self.SetBackgroundColour("lightgrey") self.q=self.parentwindow.data_dict[dataset_name].q self.i=self.parentwindow.data_dict[dataset_name].i self.qmini=numpy.min(self.q) self.qmaxi=numpy.max(self.q) self.parentwindow.printTXT('--- Initializing invariant calculation ---') self.radius=300.0 self.A=self.i[0] #the last nbp points where i>0 ipositive=self.i[numpy.where(self.i>0)] nbp=int(len(ipositive)/3) av=numpy.average(ipositive[-nbp:]) self.B=av*self.qmaxi**4.0*1e32 self.parentwindow.printTXT('I at qmin : '+str(self.A)) self.parentwindow.printTXT('Intensity average for last '+str(nbp)+' positive points = '+str(av)) #dataset for low q range self.parentwindow.data_dict[self.DPQ].q=LSsca.Qlogspace(self.qmini/10,self.qmini,100) self.parentwindow.data_dict[self.DPQ].i=self.A #dataset for high q range self.parentwindow.data_dict[self.DGQ].q=LSsca.Qlogspace(self.qmaxi,self.qmaxi*10.0,100) self.parentwindow.data_dict[self.DGQ].i=self.parentwindow.data_dict[self.DGQ].q**-4.0*self.B*1e-32 #interface Dsize=(150,20) sizer=wx.GridSizer(rows=10,cols=2,hgap=5,vgap=2) self.text1 = wx.StaticText(self, -1, "Data Set : ") sizer.Add(self.text1,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.text2 = wx.StaticText(self, -1, dataset_name) sizer.Add(self.text2,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) self.text3 = wx.StaticText(self, -1, "q minimum : ") sizer.Add(self.text3,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.textctr1=wx.TextCtrl(self,-1,str(self.qmini),size=Dsize) sizer.Add(self.textctr1,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) self.textRadius = wx.StaticText(self, -1, "estimate radius of giration (A) : ") sizer.Add(self.textRadius,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.textctrRadius=wx.TextCtrl(self,-1,str(self.radius),size=Dsize) sizer.Add(self.textctrRadius,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) self.text4 = wx.StaticText(self, -1, "q maximum : ") sizer.Add(self.text4,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.textctr2=wx.TextCtrl(self,wx.ID_ANY,str(self.qmaxi),size=Dsize) sizer.Add(self.textctr2,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) self.text6 = wx.StaticText(self, -1, "Large angle extrapolation (cm-5): " ) sizer.Add(self.text6,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.textctr4=wx.TextCtrl(self,-1,str(self.B),size=Dsize) sizer.Add(self.textctr4,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) #part 1 result self.text7 = wx.StaticText(self, -1, "Small Angle part : ") sizer.Add(self.text7,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.textP1 = wx.StaticText(self, -1, " -- cm-4 ") self.textP1.SetForegroundColour(wx.BLUE) # set text color sizer.Add(self.textP1,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) #part 2 result self.text8 = wx.StaticText(self, -1, "Middle Angle part : ") sizer.Add(self.text8,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.textP2 = wx.StaticText(self, 1, " -- cm-4 ") self.textP2.SetForegroundColour(wx.BLUE) # set text color sizer.Add(self.textP2,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) #part 3 result self.text9 = wx.StaticText(self, -1, "Large Angle part : ") sizer.Add(self.text9,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.textP3 = wx.StaticText(self, -1, " -- cm-4 ") self.textP3.SetForegroundColour(wx.BLUE) # set text color sizer.Add(self.textP3,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) #Full result self.text10 = wx.StaticText(self, -1, "Invariant = ") sizer.Add(self.text10,flag=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL) self.textInv = wx.StaticText(self, -1, " -- cm-4 ") self.textInv.SetForegroundColour(wx.BLUE) # set text color sizer.Add(self.textInv,flag=wx.ALIGN_LEFT|wx.ALIGN_CENTER_VERTICAL) self.okButton=wx.Button(self,wx.ID_ANY,"Compute") sizer.Add(self.okButton,flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALIGN_CENTER_VERTICAL) wx.EVT_BUTTON(self, self.okButton.GetId(), self.TextUpdate) self.CancelButton=wx.Button(self,wx.ID_ANY,"Close") sizer.Add(self.CancelButton,flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALIGN_CENTER_VERTICAL) wx.EVT_BUTTON(self, self.CancelButton.GetId(), self.OnExitClick) self.SetSizer(sizer) self.Fit()
[docs] def TextUpdate(self,event): ''' when the user click on Compute ''' self.parentwindow.printTXT("--- Calculating Invariant ---") self.qmini = float(self.textctr1.GetValue()) self.qmaxi = float(self.textctr2.GetValue()) self.radius=float(self.textctrRadius.GetValue()) # calculate I0 with an interpolation f=interpolate.interp1d(self.q,self.i) if numpy.min(self.q)<self.qmini: Istar=f(self.qmini) else: Istar=self.i[0] I0=Istar*exp(self.qmini**2*self.radius**2/3.0) self.parentwindow.printTXT("I*="+str(Istar)+" I0="+str(I0)) #update q et i inside the qmini, qmaxi range imax=int(max(numpy.argwhere(self.q<self.qmaxi))) imin=int(min(numpy.argwhere(self.q>self.qmini))) qc=self.q[imin:imax] ic=self.i[imin:imax] #plot a guinier on low q self.parentwindow.data_dict[self.DPQ].q=LSsca.Qlogspace(self.qmini/20,self.qmini,100) t=numpy.array(LSsca.Guinier(self.parentwindow.data_dict[self.DPQ].q, I0, self.radius)) self.parentwindow.data_dict[self.DPQ].i=t #now plot a Guinier #plot a porod on high q self.B = float(self.textctr4.GetValue()) self.parentwindow.data_dict[self.DGQ].q=LSsca.Qlogspace(self.qmaxi,self.qmaxi*20.0,100) self.parentwindow.data_dict[self.DGQ].i=self.parentwindow.data_dict[self.DGQ].q**-4.0*self.B*1e-32 #calculation p1=(3.0*Istar)/(2*self.radius**2) p2=exp(self.qmini**2*self.radius**2/3.0) p3=((3.*pi)**0.5)/(2*self.radius) p4=special.erf(self.qmini*self.radius/(3.0**0.5)) P1=p1*(-self.qmini+p2*p3*p4)*1e24 #P1= (self.A*1e24*self.qmini**3.0)/3.# self.textP1.SetLabel(str(P1) + " cm-4 ") P2=integrate.trapz(ic*qc*qc*1e16,qc*1e8) self.textP2.SetLabel(str(P2) + " cm-4 ") P3= self.B/(self.qmaxi*1e8) self.textP3.SetLabel(str(P3) + " cm-4 ") PF=P1+P2+P3 self.textInv.SetLabel(str(PF) + " cm-4 ") self.parentwindow.printTXT("Invariant = "+str(PF) + " cm-4 ") self.parentwindow.RePlot()
[docs] def OnExitClick(self,event): ''' user click on Close ''' #remove dataset for low q and high q self.parentwindow.data_dict.pop(self.DPQ) self.parentwindow.data_dict.pop(self.DGQ) self.parentwindow.redrawTheList() self.parentwindow.replot() self.Destroy()