def interpolation(self):
"""Function to interpolate data"""
self.Q, self.I_Q = UtilityAnalysis.data_interpolation(
self.orgQ, self.orgI_Q, self.ui.minQ.value(), self.ui.maxQ.value(),
self.ui.interpolationPoints.value())
self.Qbkg, self.Ibkg_Q = UtilityAnalysis.data_interpolation(
self.orgQbkg, self.orgIbkg_Q, self.ui.minQ.value(),
self.ui.maxQ.value(), self.ui.interpolationPoints.value())
self.ui.rawDataPlot.canvas.ax.lines.pop(0)
self.ui.rawDataPlot.canvas.ax.lines.pop(0)
self.ui.rawDataPlot.canvas.ax.plot(self.Q, self.I_Q, "b", label="Data")
self.ui.rawDataPlot.canvas.ax.legend()
self.ui.rawDataPlot.canvas.draw()
self.ui.rawDataPlot.canvas.ax.plot(self.Qbkg,
self.Ibkg_Q,
"g--",
label="Bkg")
self.ui.rawDataPlot.canvas.ax.legend()
self.ui.rawDataPlot.canvas.draw()
elementList = Utility.molToElemList(inputVariables["molecule"])
elementParameters = Utility.read_parameters(
elementList, inputVariables["elementParamsPath"])
elementPosition = Utility.read_xyz_file(inputVariables["xyzPath"])
Q, I_Q = Utility.read_file(inputVariables["dataFile"])
Qbkg, Ibkg_Q = Utility.read_file(inputVariables["bkgFile"])
# plt.plot(Q, I_Q)
# plt.plot(Qbkg, Ibkg_Q)
# plt.show
#--------------------Preliminary calculation-------------------------------
Q, I_Q = UtilityAnalysis.data_interpolation(Q, I_Q, inputVariables["minQ"],
inputVariables["maxQ"],
inputVariables["numPoints"])
Qbkg, Ibkg_Q = UtilityAnalysis.data_interpolation(
Qbkg, Ibkg_Q, inputVariables["minQ"], inputVariables["maxQ"],
inputVariables["numPoints"])
# plt.plot(Q, I_Q)
# plt.plot(Qbkg, Ibkg_Q)
# plt.show
fe_Q, Ztot = MainFunctions.calc_eeff(elementList, Q, elementParameters)
Iincoh_Q = MainFunctions.calc_Iincoh(elementList, Q, elementParameters)
J_Q = MainFunctions.calc_JQ(Iincoh_Q, Ztot, fe_Q)
Sinf = MainFunctions.calc_Sinf(elementList, fe_Q, Q, Ztot,
elementParameters)
dampingFunction = UtilityAnalysis.calc_dampingFunction(