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Fix #19

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This commit is contained in:
usov_i 2020-11-12 20:35:33 +01:00
parent 008761e661
commit 8c8715b041
1 changed files with 11 additions and 13 deletions
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24
pyzebra/ccl_io.py
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@ -229,10 +229,8 @@ def export_comm(data, path, lorentz=False):
zebra_mode = data["meta"]["zebra_mode"]
if data["meta"]["indices"] == "hkl":
extension = ".comm"
padding = [6, 4]
elif data["meta"]["indices"] == "real":
else: # data["meta"]["indices"] == "real":
extension = ".incomm"
padding = [4, 6]
with open(str(path + extension), "w") as out_file:
for key, scan in data["scan"].items():
@ -240,10 +238,13 @@ def export_comm(data, path, lorentz=False):
print("Scan skipped - no fit value for:", key)
continue
scan_str = f"{key:>{padding[0]}}"
h_str = f'{int(scan["h_index"]):{padding[1]}}'
k_str = f'{int(scan["k_index"]):{padding[1]}}'
l_str = f'{int(scan["l_index"]):{padding[1]}}'
scan_str = f"{key:6}"
h, k, l = scan["h_index"], scan["k_index"], scan["l_index"]
if data["meta"]["indices"] == "hkl":
hkl_str = f"{int(h):6}{int(k):6}{int(l):6}"
else: # data["meta"]["indices"] == "real"
hkl_str = f"{h:6.2f}{k:6.2f}{l:6.2f}"
area_method = data["meta"]["area_method"]
area_n = scan["fit"][area_method].n
@ -254,7 +255,7 @@ def export_comm(data, path, lorentz=False):
if zebra_mode == "bi":
twotheta_angle = np.deg2rad(scan["twotheta_angle"])
corr_factor = np.sin(twotheta_angle)
elif zebra_mode == "nb":
else: # zebra_mode == "nb":
gamma_angle = np.deg2rad(scan["gamma_angle"])
nu_angle = np.deg2rad(scan["nu_angle"])
corr_factor = np.sin(gamma_angle) * np.cos(nu_angle)
@ -262,13 +263,10 @@ def export_comm(data, path, lorentz=False):
area_n = np.abs(area_n * corr_factor)
area_s = np.abs(area_s * corr_factor)
area_n_str = f"{area_n:>10.2f}"
area_s_str = f"{area_s:>10.2f}"
area_str = f"{area_n:10.2f}{area_s:10.2f}"
ang_str = ""
for angle, _ in CCL_ANGLES[zebra_mode]:
ang_str = ang_str + f"{scan[angle]:8}"
out_file.write(
scan_str + h_str + k_str + l_str + area_n_str + area_s_str + ang_str + "\n"
)
out_file.write(scan_str + hkl_str + area_str + ang_str + "\n")