#!/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()