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# -*- coding: utf-8 -*-
# Copyright 2007-2023 The HyperSpy developers
#
# This file is part of RosettaSciIO.
#
# RosettaSciIO is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# RosettaSciIO is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with RosettaSciIO. If not, see <https://www.gnu.org/licenses/#GPL>.
import codecs
import logging
import os
import warnings
from datetime import datetime as dt
import numpy as np
from rsciio._docstrings import (
ENCODING_DOC,
FILENAME_DOC,
LAZY_UNSUPPORTED_DOC,
RETURNS_DOC,
SIGNAL_DOC,
)
from rsciio.utils.tools import DTBox
_logger = logging.getLogger(__name__)
# For a description of the EMSA/MSA format, including the meaning of the
# following keywords:
# https://www.amc.anl.gov/ANLSoftwareLibrary/02-MMSLib/XEDS/EMMFF/EMMFF.IBM/Emmff.Total
US_MONTHS_D2A = {
"01": "JAN",
"02": "FEB",
"03": "MAR",
"04": "APR",
"05": "MAY",
"06": "JUN",
"07": "JUL",
"08": "AUG",
"09": "SEP",
"10": "OCT",
"11": "NOV",
"12": "DEC",
}
US_MONTH_A2D = dict([reversed(i) for i in US_MONTHS_D2A.items()])
keywords = {
# Required parameters
"FORMAT": {"dtype": str, "mapped_to": None},
"VERSION": {"dtype": str, "mapped_to": None},
"TITLE": {"dtype": str, "mapped_to": "General.title"},
"DATE": {"dtype": str, "mapped_to": None},
"TIME": {"dtype": str, "mapped_to": None},
"OWNER": {"dtype": str, "mapped_to": None},
"NPOINTS": {"dtype": float, "mapped_to": None},
"NCOLUMNS": {"dtype": float, "mapped_to": None},
"DATATYPE": {"dtype": str, "mapped_to": None},
"XPERCHAN": {"dtype": float, "mapped_to": None},
"OFFSET": {"dtype": float, "mapped_to": None},
# Optional parameters
# Signal1D characteristics
"SIGNALTYPE": {"dtype": str, "mapped_to": None},
"XLABEL": {"dtype": str, "mapped_to": None},
"YLABEL": {"dtype": str, "mapped_to": None},
"XUNITS": {"dtype": str, "mapped_to": None},
"YUNITS": {"dtype": str, "mapped_to": None},
"CHOFFSET": {"dtype": float, "mapped_to": None},
"COMMENT": {"dtype": str, "mapped_to": None},
# Microscope
"BEAMKV": {"dtype": float, "mapped_to": "Acquisition_instrument.TEM.beam_energy"},
"EMISSION": {"dtype": float, "mapped_to": None},
"PROBECUR": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.beam_current",
},
"BEAMDIAM": {"dtype": float, "mapped_to": None},
"MAGCAM": {"dtype": float, "mapped_to": None},
"OPERMODE": {"dtype": str, "mapped_to": None},
"CONVANGLE": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.convergence_angle",
},
# Specimen
"THICKNESS": {"dtype": float, "mapped_to": "Sample.thickness"},
"XTILTSTGE": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Stage.tilt_alpha",
},
"YTILTSTGE": {"dtype": float, "mapped_to": None},
"XPOSITION": {"dtype": float, "mapped_to": None},
"YPOSITION": {"dtype": float, "mapped_to": None},
"ZPOSITION": {"dtype": float, "mapped_to": None},
# EELS
# in ms:
"INTEGTIME": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EELS.exposure",
},
# in ms:
"DWELLTIME": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EELS.dwell_time",
},
"COLLANGLE": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EELS.collection_angle",
},
"ELSDET": {"dtype": str, "mapped_to": None},
# EDS
"ELEVANGLE": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EDS.elevation_angle",
},
"AZIMANGLE": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EDS.azimuth_angle",
},
"SOLIDANGLE": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EDS.solid_angle",
},
"LIVETIME": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EDS.live_time",
},
"REALTIME": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EDS.real_time",
},
"FWHMMNKA": {
"dtype": float,
"mapped_to": "Acquisition_instrument.TEM.Detector.EDS."
+ "energy_resolution_MnKa",
},
"TBEWIND": {"dtype": float, "mapped_to": None},
"TAUWIND": {"dtype": float, "mapped_to": None},
"TDEADLYR": {"dtype": float, "mapped_to": None},
"TACTLYR": {"dtype": float, "mapped_to": None},
"TALWIND": {"dtype": float, "mapped_to": None},
"TPYWIND": {"dtype": float, "mapped_to": None},
"TBNWIND": {"dtype": float, "mapped_to": None},
"TDIWIND": {"dtype": float, "mapped_to": None},
"THCWIND": {"dtype": float, "mapped_to": None},
"EDSDET": {
"dtype": str,
"mapped_to": "Acquisition_instrument.TEM.Detector.EDS.EDS_det",
},
}
def parse_msa_string(string, filename=None):
"""
Parse an EMSA/MSA file content.
Parameters
----------
string : str
It must complain with the EMSA/MSA standard.
filename : str, None
The filename.
Returns
-------
list
List of a single dictionary to be returned by ``file_reader``.
"""
if not hasattr(string, "readlines"):
string = string.splitlines()
parameters = {}
mapped = DTBox(box_dots=True)
y = []
# Read the keywords
data_section = False
for line in string:
if data_section is False:
if line[0] == "#":
try:
key, value = line.split(": ")
value = value.strip()
except ValueError:
key = line
value = None
key = key.strip("#").strip()
if key != "SPECTRUM":
parameters[key] = value
else:
data_section = True
else:
# Read the data
if line[0] != "#" and line.strip():
if parameters["DATATYPE"] == "XY":
xy = line.replace(",", " ").strip().split()
y.append(float(xy[1]))
elif parameters["DATATYPE"] == "Y":
data = [float(i) for i in line.replace(",", " ").strip().split()]
y.extend(data)
# We rewrite the format value to be sure that it complies with the
# standard, because it will be used by the writer routine
parameters["FORMAT"] = "EMSA/MAS Spectral Data File"
# Convert the parameters to the right type and map some
# TODO: the msa format seems to support specifying the units of some
# parametes. We should add this feature here
for parameter, value in parameters.items():
# Some parameters names can contain the units information
# e.g. #AZIMANGLE-dg: 90.
if "-" in parameter:
clean_par, units = parameter.split("-")
clean_par, units = clean_par.strip(), units.strip()
else:
clean_par, units = parameter, None
if clean_par in keywords:
type_ = keywords[clean_par]["dtype"]
try:
parameters[parameter] = type_(value)
except Exception:
error = f"The {parameter} keyword value, {value} could \
not be converted to the right type."
if "e" in value.lower():
# Normally, the offending misspelling is a space in the
# scientific notation, e.g. 2.0 E-06
try:
parameters[parameter] = type_(value.replace(" ", ""))
except Exception: # pragma: no cover
_logger.exception(error)
else:
# Some files have two values separated by a space
# https://eelsdb.eu/wp-content/uploads/2017/03/Cu4O3-O-K.msa
try:
parameters[parameter] = type_(value.split(" ")[0])
except Exception: # pragma: no cover
_logger.exception(error)
if keywords[clean_par]["mapped_to"] is not None:
mapped.set_item(keywords[clean_par]["mapped_to"], parameters[parameter])
if units is not None:
mapped.set_item(keywords[clean_par]["mapped_to"] + "_units", units)
if "TIME" in parameters and parameters["TIME"]:
try:
time = dt.strptime(parameters["TIME"], "%H:%M")
mapped.set_item("General.time", time.time().isoformat())
except ValueError as e:
_logger.warning(
"Possible malformed TIME field in msa file. The time "
f"information could not be retrieved.: {e}"
)
malformed_date_error = "Possibly malformed DATE in msa file. The date information could not be retrieved."
if "DATE" in parameters and parameters["DATE"]:
try:
day, month, year = parameters["DATE"].split("-")
if month.upper() in US_MONTH_A2D:
month = US_MONTH_A2D[month.upper()]
date = dt.strptime("-".join((day, month, year)), "%d-%m-%Y")
mapped.set_item("General.date", date.date().isoformat())
else:
_logger.warning(malformed_date_error)
except (
ValueError
) as e: # Error raised if split does not return 3 elements in this case
_logger.warning(malformed_date_error + ": %s" % e)
axes = [
{
"size": len(y),
"index_in_array": 0,
"name": parameters["XLABEL"] if "XLABEL" in parameters else "",
"scale": parameters["XPERCHAN"] if "XPERCHAN" in parameters else 1,
"offset": parameters["OFFSET"] if "OFFSET" in parameters else 0,
"units": parameters["XUNITS"] if "XUNITS" in parameters else "",
"navigate": False,
}
]
if filename is not None:
mapped.set_item("General.original_filename", os.path.split(filename)[1])
if "SIGNALTYPE" in parameters and parameters["SIGNALTYPE"]:
if parameters["SIGNALTYPE"] == "ELS":
mapped.set_item("Signal.signal_type", "EELS")
elif parameters["SIGNALTYPE"] == "CLS":
mapped.set_item("Signal.signal_type", "CL")
else: # pragma: no cover
if parameters["SIGNALTYPE"] not in [
"EDS",
"WDS",
"AES",
"PES",
"XRF",
"GAM",
]:
warnings.warn(
"""SIGNALTYPE does not correspond to any of the valid strings
according to the MSA file format definition."""
)
mapped.set_item("Signal.signal_type", parameters["SIGNALTYPE"])
else:
# Defaults to empty signal type, which is Signal1D for HyperSpy
mapped.set_item("Signal.signal_type", "")
if "YUNITS" in parameters.keys():
yunits = "(%s)" % parameters["YUNITS"]
else:
yunits = ""
if "YLABEL" in parameters.keys():
quantity = "%s" % parameters["YLABEL"]
else:
if mapped.Signal.signal_type == "EELS":
quantity = "Electrons"
if not yunits:
yunits = "(Counts)"
elif "EDS" in mapped.Signal.signal_type:
quantity = "X-rays"
if not yunits:
yunits = "(Counts)"
else:
quantity = ""
if quantity or yunits:
quantity_units = "%s %s" % (quantity, yunits)
mapped.set_item("Signal.quantity", quantity_units.strip())
dictionary = {
"data": np.array(y),
"axes": axes,
"metadata": mapped.to_dict(),
"original_metadata": parameters,
}
file_data_list = [
dictionary,
]
return file_data_list
def file_reader(filename, lazy=False, encoding="latin-1"):
"""
Read an MSA file.
Parameters
----------
%s
%s
%s
%s
"""
if lazy is not False:
raise NotImplementedError("Lazy loading is not supported.")
with codecs.open(filename, encoding=encoding, errors="replace") as spectrum_file:
return parse_msa_string(string=spectrum_file, filename=filename)
file_reader.__doc__ %= (FILENAME_DOC, LAZY_UNSUPPORTED_DOC, ENCODING_DOC, RETURNS_DOC)
def file_writer(filename, signal, format="Y", separator=", ", encoding="latin-1"):
"""
Write signal to an MSA file.
Parameters
----------
%s
%s
format : str, default="Y"
Specify whether the X-axis (energy/wavelength) should also be saved with
the data. The default, ``"Y"`` omits the X-axis in the file. The alternative,
``"XY"``, saves the calibrated signal axis as first column.
separator : str, Default=", "
Change the column separator. However, if a different separator is chosen
the resulting file will not comply with the MSA/EMSA standard and
RosettaSciIO and other software may not be able to read it.
%s
Examples
--------
>>> from rsciio.msa import file_writer
>>> file_writer("file.msa", signal, encoding="utf8")
"""
loc_kwds = {}
FORMAT = "EMSA/MAS Spectral Data File"
md = DTBox(signal["metadata"], box_dots=True)
if signal["original_metadata"].get("FORMAT", None) == FORMAT:
loc_kwds = signal["original_metadata"]
if format is not None:
loc_kwds["DATATYPE"] = format
else:
if "DATATYPE" in loc_kwds:
format = loc_kwds["DATATYPE"]
else:
if format is None:
format = "Y"
if "General.date" in md:
date = dt.strptime(md.General.date, "%Y-%m-%d")
date_str = date.strftime("%d-%m-%Y")
day, month, year = date_str.split("-")
month = US_MONTHS_D2A[month]
loc_kwds["DATE"] = "-".join((day, month, year))
if "General.item" in md:
time = dt.strptime(md.General.time, "%H:%M:%S")
loc_kwds["TIME"] = time.strftime("%H:%M")
if md.Signal.signal_type in ["EDS_SEM", "EDS_TEM"]:
loc_kwds["SIGNALTYPE"] = "EDS"
elif md.Signal.signal_type in ["EELS"]:
loc_kwds["SIGNALTYPE"] = "ELS"
elif md.Signal.signal_type in ["CL", "CL_SEM", "CL_STEM"]:
loc_kwds["SIGNALTYPE"] = "CLS"
elif md.Signal.signal_type not in [
"EDS",
"WDS",
"ELS",
"AES",
"PES",
"XRF",
"CLS",
"GAM",
]:
loc_kwds["SIGNALTYPE"] = ""
else:
loc_kwds["SIGNALTYPE"] = md.Signal.signal_type
keys_from_signal = {
# Required parameters
"FORMAT": FORMAT,
"VERSION": "1.0",
# 'TITLE' : signal.title[:64] if hasattr(signal, "title") else '',
"DATE": "",
"TIME": "",
"OWNER": "",
"NPOINTS": signal["axes"][0]["size"],
"NCOLUMNS": 1,
"DATATYPE": format,
"SIGNALTYPE": "",
"XPERCHAN": signal["axes"][0]["scale"],
"OFFSET": signal["axes"][0]["offset"],
# Signal1D characteristics
"XLABEL": signal["axes"][0]["name"],
# 'YLABEL' : '',
"XUNITS": signal["axes"][0]["units"],
# 'YUNITS' : '',
"COMMENT": "File created by RosettaSciIO version {__version__}",
# Microscope
# 'BEAMKV' : ,
# 'EMISSION' : ,
# 'PROBECUR' : ,
# 'BEAMDIAM' : ,
# 'MAGCAM' : ,
# 'OPERMODE' : ,
# 'CONVANGLE' : ,
# Specimen
# 'THICKNESS' : ,
# 'XTILTSTGE' : ,
# 'YTILTSTGE' : ,
# 'XPOSITION' : ,
# 'YPOSITION' : ,
# 'ZPOSITION' : ,
#
# EELS
# 'INTEGTIME' : , # in ms
# 'DWELLTIME' : , # in ms
# 'COLLANGLE' : ,
# 'ELSDET' : ,
}
# Update the loc_kwds with the information retrieved from the signal class
for key, value in keys_from_signal.items():
if key not in loc_kwds or value != "":
loc_kwds[key] = value
for key, dic in keywords.items():
if dic["mapped_to"] is not None:
if "SEM" in md.Signal.signal_type:
dic["mapped_to"] = dic["mapped_to"].replace("TEM", "SEM")
if dic["mapped_to"] in md:
loc_kwds[key] = eval("md.%s" % dic["mapped_to"])
with codecs.open(filename, "w", encoding=encoding, errors="ignore") as f:
# Remove the following keys from loc_kwds if they are in
# (although they shouldn't)
for key in ["SPECTRUM", "ENDOFDATA"]:
if key in loc_kwds:
del loc_kwds[key]
f.write("#%-12s: %s\u000d\u000a" % ("FORMAT", loc_kwds.pop("FORMAT")))
f.write("#%-12s: %s\u000d\u000a" % ("VERSION", loc_kwds.pop("VERSION")))
for keyword, value in loc_kwds.items():
f.write("#%-12s: %s\u000d\u000a" % (keyword, value))
f.write("#%-12s: Spectral Data Starts Here\u000d\u000a" % "SPECTRUM")
if format == "XY":
axis_dict = signal["axes"][0]
axis = axis_dict["offset"] + axis_dict["scale"] * np.arange(
axis_dict["size"]
)
for x, y in zip(axis, signal["data"]):
f.write("%g%s%g" % (x, separator, y))
f.write("\u000d\u000a")
elif format == "Y":
for y in signal["data"]:
f.write("%f%s" % (y, separator))
f.write("\u000d\u000a")
else:
raise ValueError("format must be one of: None, 'XY' or 'Y'")
f.write("#%-12s: End Of Data and File" % "ENDOFDATA")
file_writer.__doc__ %= (
FILENAME_DOC.replace("read", "write to"),
SIGNAL_DOC,
ENCODING_DOC.replace("read", "write"),
)
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