pyzebra/comm_export.py

@@ -0,0 +1,80 @@
+import numpy as np
+
+
+def correction(value, lorentz=True, zebra_mode="--", ang1=0, ang2=0):
+    if lorentz is False:
+        return value
+    else:
+        if zebra_mode == "bi":
+            corr_value = np.abs(value * np.sin(ang1))
+            return corr_value
+        elif zebra_mode == "nb":
+            corr_value = np.abs(value * np.sin(ang1) * np.cos(ang2))
+            return corr_value
+
+
+def export_comm(data, path, lorentz=False):
+    """exports data in the *.comm format
+    :param lorentz: perform Lorentz correction
+    :param path: path to file + name
+    :arg data - data to export, is dict after peak fitting
+
+    """
+
+    align = ">"
+    if data["meta"]["indices"] == "hkl":
+        extension = ".comm"
+        padding = [6, 4, 10, 8]
+    elif data["meta"]["indices"] == "real":
+        extension = ".incomm"
+        padding = [4, 6, 10, 8]
+
+    with open(str(path + extension), "w") as out_file:
+        for keys in data["Measurements"]:
+            print(keys)
+            try:
+                meas_number_str = f"{keys[1:]:{align}{padding[0]}}"
+                h_str = f'{int(data["Measurements"][str(keys)]["h_index"]):{padding[1]}}'
+                k_str = f'{int(data["Measurements"][str(keys)]["k_index"]):{padding[1]}}'
+                l_str = f'{int(data["Measurements"][str(keys)]["l_index"]):{padding[1]}}'
+                if data["Measurements"][str(keys)]["fit"]["export_fit"] is True:
+                    area = float(data["Measurements"][str(keys)]["fit"]["g_amp"][0]) + float(
+                        data["Measurements"][str(keys)]["fit"]["l_amp"][0]
+                    )
+                else:
+                    area = float(data["Measurements"][str(keys)]["fit"]["int_area"]) - float(
+                        data["Measurements"][str(keys)]["fit"]["int_background"][0]
+                    )
+
+                if data["meta"]["zebra_mode"] == "bi":
+                    int_str = f'{"{:8.2f}".format(correction(area, lorentz, data["meta"]["zebra_mode"], data["Measurements"][str(keys)]["twotheta_angle"])):{align}{padding[2]}}'                    
+                    angle_str1 = f'{data["Measurements"][str(keys)]["twotheta_angle"]:{padding[3]}}'
+                    angle_str2 = f'{data["Measurements"][str(keys)]["omega_angle"]:{padding[3]}}'
+                    angle_str3 = f'{data["Measurements"][str(keys)]["chi_angle"]:{padding[3]}}'
+                    angle_str4 = f'{data["Measurements"][str(keys)]["phi_angle"]:{padding[3]}}'
+                elif data["meta"]["zebra_mode"] == "nb":
+                    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]}}'
+                    angle_str1 = f'{data["Measurements"][str(keys)]["gamma_angle"]:{padding[3]}}'
+                    angle_str2 = f'{data["Measurements"][str(keys)]["omega_angle"]:{padding[3]}}'
+                    angle_str3 = f'{data["Measurements"][str(keys)]["nu_angle"]:{padding[3]}}'
+                    angle_str4 = f'{data["Measurements"][str(keys)]["unkwn_angle"]:{padding[3]}}'
+
+                sigma_str = f'{"{:8.2f}".format(float(data["Measurements"][str(keys)]["fit"]["g_width"][0])):{align}{padding[2]}}'
+                line = (
+                    meas_number_str
+                    + h_str
+                    + l_str
+                    + k_str
+                    + int_str
+                    + sigma_str
+                    + angle_str1
+                    + angle_str2
+                    + angle_str3
+                    + angle_str4
+                    + "\n"
+                )
+                out_file.write(line)
+
+            except KeyError:
+                print("Measurement skipped - no fit value for:", keys)
+