870fb745ba
reworked function to export data. Added lorenntz to decide if Lorentz correction should be done and also export_fit to decide whether fitter or itegrated area is to be exported (added also to fit2.py)
81 lines
3.8 KiB
Python
81 lines
3.8 KiB
Python
import numpy as np
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def correction(value, lorentz=True, zebra_mode="--", ang1=0, ang2=0):
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if lorentz is False:
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return value
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else:
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if zebra_mode == "bi":
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corr_value = np.abs(value * np.sin(ang1))
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return corr_value
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elif zebra_mode == "nb":
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corr_value = np.abs(value * np.sin(ang1) * np.cos(ang2))
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return corr_value
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def export_comm(data, path, lorentz=False):
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"""exports data in the *.comm format
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:param lorentz: perform Lorentz correction
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:param path: path to file + name
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:arg data - data to export, is dict after peak fitting
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"""
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align = ">"
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if data["meta"]["indices"] == "hkl":
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extension = ".comm"
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padding = [6, 4, 10, 8]
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elif data["meta"]["indices"] == "real":
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extension = ".incomm"
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padding = [4, 6, 10, 8]
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with open(str(path + extension), "w") as out_file:
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for keys in data["Measurements"]:
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print(keys)
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try:
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meas_number_str = f"{keys[1:]:{align}{padding[0]}}"
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h_str = f'{int(data["Measurements"][str(keys)]["h_index"]):{padding[1]}}'
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k_str = f'{int(data["Measurements"][str(keys)]["k_index"]):{padding[1]}}'
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l_str = f'{int(data["Measurements"][str(keys)]["l_index"]):{padding[1]}}'
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if data["Measurements"][str(keys)]["fit"]["export_fit"] is True:
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area = float(data["Measurements"][str(keys)]["fit"]["g_amp"][0]) + float(
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data["Measurements"][str(keys)]["fit"]["l_amp"][0]
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)
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else:
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area = float(data["Measurements"][str(keys)]["fit"]["int_area"]) - float(
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data["Measurements"][str(keys)]["fit"]["int_background"][0]
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)
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if data["meta"]["zebra_mode"] == "bi":
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int_str = f'{"{:8.2f}".format(correction(area, lorentz, data["meta"]["zebra_mode"], data["Measurements"][str(keys)]["twotheta_angle"])):{align}{padding[2]}}'
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angle_str1 = f'{data["Measurements"][str(keys)]["twotheta_angle"]:{padding[3]}}'
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angle_str2 = f'{data["Measurements"][str(keys)]["omega_angle"]:{padding[3]}}'
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angle_str3 = f'{data["Measurements"][str(keys)]["chi_angle"]:{padding[3]}}'
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angle_str4 = f'{data["Measurements"][str(keys)]["phi_angle"]:{padding[3]}}'
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elif data["meta"]["zebra_mode"] == "nb":
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int_str = f'{"{:8.2f}".format(correction(area, lorentz, data["meta"]["zebra_mode"], data["Measurements"][str(keys)]["gamma_angle"],data["Measurements"][str(keys)]["nu_angle"])):{align}{padding[2]}}'
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angle_str1 = f'{data["Measurements"][str(keys)]["gamma_angle"]:{padding[3]}}'
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angle_str2 = f'{data["Measurements"][str(keys)]["omega_angle"]:{padding[3]}}'
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angle_str3 = f'{data["Measurements"][str(keys)]["nu_angle"]:{padding[3]}}'
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angle_str4 = f'{data["Measurements"][str(keys)]["unkwn_angle"]:{padding[3]}}'
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sigma_str = f'{"{:8.2f}".format(float(data["Measurements"][str(keys)]["fit"]["g_width"][0])):{align}{padding[2]}}'
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line = (
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meas_number_str
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+ h_str
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+ l_str
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+ k_str
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+ int_str
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+ sigma_str
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+ angle_str1
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+ angle_str2
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+ angle_str3
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+ angle_str4
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+ "\n"
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)
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out_file.write(line)
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except KeyError:
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print("Measurement skipped - no fit value for:", keys)
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