def import_bkg(self):
"""Function to load and plot the bkg file"""
# commented just for testing
# if self.ui.bkgFileName.toPlainText() == "":
# path, _ = QtWidgets.QFileDialog.getOpenFileName(self, "Load Bkg File",
# r"../data/cea_files/Ar", "Data File(*chi *xy)")
# else:
# path = self.dirpath + "/" + self.ui.bkgFileName.toPlainText()
path = r"../data/cea_files/Ar/HT2_036T++_rem.chi"
pathDir, fileName = os.path.split(path)
self.ui.dataPathName.setPlainText(pathDir)
self.ui.bkgFileName.setPlainText(fileName)
self.Qbkg, self.Ibkg_Q = Utility.read_file(path)
self.orgQbkg = self.Qbkg
self.orgIbkg_Q = self.Ibkg_Q
path = ""
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()
def import_data(self):
"""Function to load and plot the data file"""
# commented just for testing
# if self.ui.dataFileName.toPlainText() == "":
# path, _ = QtWidgets.QFileDialog.getOpenFileName(self, "Load Data File",
# r"../data/cea_files/Ar", "Data File(*chi *xy)")
# else:
# path = self.dirpath + "/" + self.ui.dataFileName.toPlainText()
# # if self.ui.dataPathName.toPlainText() == "":
# # self.dirpath = str(QtWidgets.QFileDialog.getExistingDirectory(self, "Open directory",
# # r"..\data\cea_files\Ar", QtWidgets.QFileDialog.ShowDirsOnly))
# # else:
# # self.dirpath = self.ui.dataPathName.toPlainText()
# # path = self.dirpath + "/" + self.ui.dataFileName.toPlainText()
path = r"../data/cea_files/Ar/HT2_034T++_rem.chi"
pathDir, fileName = os.path.split(path)
self.ui.dataPathName.setPlainText(pathDir)
self.ui.dataFileName.setPlainText(fileName)
self.Q, self.I_Q = Utility.read_file(path)
self.orgQ = self.Q
self.orgI_Q = self.I_Q
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()
# from PyQt5.QtWidgets import QApplication, QVBoxLayout, QWidget
if __name__ == "__main__":
# ---------------------------Files reading---------------------------------
variables = Utility.read_inputFile("./inputFile.txt")
elementList = Utility.molToelemList(variables.molecule)
elementParameters = Utility.read_parameters(elementList,
variables.element_params_path)
path = Utility.path_xyz_file(variables.molecule)
numAtoms, element, x, y, z = Utility.read_xyz_file(path)
Q, I_Q = Utility.read_file(variables.data_file)
Qbkg, Ibkg_Q = Utility.read_file(variables.bkg_file)
# -------------------Preliminary calculation-------------------------------
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(
Q, variables.dampingFactor, variables.QmaxIntegrate,
variables.typeFunction)
# ------------------Intra-molecular components-----------------------------
if __name__ == "__main__":
#---------------------------Files reading----------------------------------
# inputFile_path = open_file("./")
inputVariables = Utility.read_inputFile("./inputFile.txt")
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"])
