HB2AReduce.py

# Mantid Repository : https://github.com/mantidproject/mantid
#
# Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
#   NScD Oak Ridge National Laboratory, European Spallation Source,
#   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
# SPDX - License - Identifier: GPL - 3.0 +
from mantid.api import (PythonAlgorithm, AlgorithmFactory, PropertyMode, WorkspaceProperty,
                        FileProperty, FileAction, MultipleFileProperty)
from mantid.kernel import (Direction, IntArrayProperty, FloatTimeSeriesProperty,
                           StringListValidator, FloatBoundedValidator, EnabledWhenProperty,
                           PropertyCriterion, Property)
from mantid.simpleapi import (SaveGSSCW, SaveFocusedXYE, AnalysisDataService)
from mantid import logger
import numpy as np
import datetime
import os
import os.path
import re
import warnings


class HB2AReduce(PythonAlgorithm):
    _gaps = np.array([
        0., 2.641, 5.287, 8.042, 10.775, 13.488, 16.129, 18.814, 21.551, 24.236, 26.988, 29.616,
        32.312, 34.956, 37.749, 40.4, 43.111, 45.839, 48.542, 51.207, 53.938, 56.62, 59.286, 61.994,
        64.651, 67.352, 70.11, 72.765, 75.492, 78.204, 80.917, 83.563, 86.279, 88.929, 91.657,
        94.326, 97.074, 99.784, 102.494, 105.174, 107.813, 110.551, 113.25, 115.915
    ])

    def category(self):
        return 'Diffraction\\Reduction'

    def seeAlso(self):
        return []

    def name(self):
        return 'HB2AReduce'

    def summary(self):
        return 'Performs data reduction for HB-2A POWDER at HFIR'

    def PyInit(self):
        self.declareProperty(
            MultipleFileProperty(name="Filename",
                                 action=FileAction.OptionalLoad,
                                 extensions=[".dat"]), "Data files to load")
        condition = EnabledWhenProperty("Filename", PropertyCriterion.IsDefault)
        self.declareProperty('IPTS', Property.EMPTY_INT, "IPTS number to load from")
        self.setPropertySettings("IPTS", condition)
        self.declareProperty('Exp', Property.EMPTY_INT, "Experiment number to load from")
        self.setPropertySettings("Exp", condition)
        self.declareProperty(IntArrayProperty("ScanNumbers", []), 'Scan numbers to load')
        self.setPropertySettings("ScanNumbers", condition)
        self.declareProperty(
            FileProperty(name="Vanadium",
                         defaultValue="",
                         action=FileAction.OptionalLoad,
                         extensions=[".dat", ".txt"]),
            doc="Vanadium file, can be either the vanadium scan file or the reduced vcorr file. "
            "If not provided the vcorr file adjacent to the data file will be used")
        self.declareProperty('Normalise', True,
                             "If False vanadium normalisation will not be performed")
        self.declareProperty(
            IntArrayProperty("ExcludeDetectors", []),
            doc=
            "Detectors to exclude. If not provided the HB2A_exp???__exclude_detectors.txt adjacent "
            "to the data file will be used if it exist")
        self.declareProperty(
            'DefX', '',
            "By default the def_x (x-axis) from the file will be used, it can be overridden by setting it here"
        )
        self.declareProperty(
            'IndividualDetectors', False,
            "If True the workspace will include each anode as a separate spectrum, useful for debugging issues"
        )
        condition = EnabledWhenProperty("IndividualDetectors", PropertyCriterion.IsDefault)
        self.declareProperty(
            'BinData', True,
            "Data will be binned using BinWidth. If False then all data will be unbinned")
        self.setPropertySettings("BinData", condition)
        positiveFloat = FloatBoundedValidator(lower=0., exclusive=True)
        self.declareProperty('BinWidth', 0.05, positiveFloat, "Bin size of the output workspace")
        self.setPropertySettings("BinWidth", condition)
        self.declareProperty('Scale', 1.0, positiveFloat, "The output will be scaled by this value")
        self.declareProperty(
            WorkspaceProperty("OutputWorkspace",
                              "",
                              optional=PropertyMode.Mandatory,
                              direction=Direction.Output), "Output Workspace")
        # extend functionality requested by HB2A users
        self.declareProperty(name='SaveData',
                             defaultValue=True,
                             doc="By default saving the reduced data to either GSAS or XYE")
        condition = EnabledWhenProperty('SaveData', PropertyCriterion.IsDefault)
        self.declareProperty(name='OutputFormat',
                             defaultValue="GSAS",
                             validator=StringListValidator(['XYE', 'GSAS']),
                             doc="Supportted output format: XYE (.dat), GSAS (.gss)")
        self.setPropertySettings('OutputFormat', condition)
        self.declareProperty(FileProperty(name="OutputDirectory",
                                          defaultValue="",
                                          action=FileAction.OptionalDirectory),
                             doc="Saving directory for output file")
        self.setPropertySettings('OutputDirectory', condition)
        # group the GUI
        groupname = "Save Reduction Results"
        self.setPropertyGroup('SaveData', groupname)
        self.setPropertyGroup('OutputFormat', groupname)
        self.setPropertyGroup('OutputDirectory', groupname)

    def validateInputs(self):
        issues = dict()

        if not self.getProperty("Filename").value:
            ipts = self.getProperty("IPTS").value

            if ((ipts == Property.EMPTY_INT) or len(self.getProperty("ScanNumbers").value) == 0):
                issues["Filename"] = 'Must specify either Filename or IPTS AND ScanNumbers'

            if self.getProperty("Exp").value == Property.EMPTY_INT:
                exp_list = sorted(e for e in os.listdir('/HFIR/HB2A/IPTS-{0}'.format(ipts))
                                  if 'exp' in e)
                if len(exp_list) > 1:
                    exps = ','.join(e.replace('exp', '') for e in exp_list)
                    issues[
                        "Exp"] = 'Multiple experiments found in IPTS-{}. You must set Exp to one of {}'.format(
                            ipts, exps)

        # validate output format options
        # Def_x    GSAS    XYE
        #  2theta   Y       Y
        #  others   N       Y
        if self.getProperty("SaveData").value & (self.getProperty('OutputFormat').value == "GSAS"):
            _defx = self.getProperty("DefX").value
            if _defx != "":
                if _defx.lower() != "2theta":  # DefX is given, check if defx == 2theta
                    issues['OutputFormat'] = f"Find incorrect defx in given options: {_defx}"
            else:  # DefX is not given, need to query from file
                filenames = self.getProperty("Filename").value
                if not filenames:
                    ipts = self.getProperty("IPTS").value
                    exp = self.getProperty("Exp").value
                    if self.getProperty("Exp").value == Property.EMPTY_INT:
                        exp = int([
                            e for e in os.listdir('/HFIR/HB2A/IPTS-{0}'.format(ipts)) if 'exp' in e
                        ][0].replace('exp', ''))
                    filenames = [
                        '/HFIR/HB2A/IPTS-{0}/exp{1}/Datafiles/HB2A_exp{1:04}_scan{2:04}.dat'.format(
                            ipts, exp, scan) for scan in self.getProperty("ScanNumbers").value
                    ]
                filenames = filenames if isinstance(filenames, list) else [filenames]
                _target = "# def_x = 2theta"
                for fn in filenames:
                    with open(fn) as f:
                        if not any([_target in line for line in f.readlines()]):
                            issues[
                                'OutputFormat'] = f"{fn} can't be saved to GSAS due to missing header:\n{_target}"
                            break
        return issues

    def PyExec(self):
        scale = self.getProperty("Scale").value
        filenames = self.getProperty("Filename").value
        outputfn = self.getPropertyValue("OutputWorkspace")

        if not filenames:
            ipts = self.getProperty("IPTS").value
            exp = self.getProperty("Exp").value
            if self.getProperty("Exp").value == Property.EMPTY_INT:
                exp = int([e for e in os.listdir('/HFIR/HB2A/IPTS-{0}'.format(ipts))
                           if 'exp' in e][0].replace('exp', ''))
            filenames = [
                '/HFIR/HB2A/IPTS-{0}/exp{1}/Datafiles/HB2A_exp{1:04}_scan{2:04}.dat'.format(
                    ipts, exp, scan) for scan in self.getProperty("ScanNumbers").value
            ]

        metadata = None
        data = None

        # Read in data array and append all files
        for filename in filenames:
            # Read in all lines once
            with open(filename) as f:
                lines = f.readlines()

            if metadata is None:
                # Read in metadata from first file only file
                metadata = dict([
                    np.char.strip(re.split('#(.*?)=(.*)', line, flags=re.U)[1:3]) for line in lines
                    if re.match('^#.*=', line)
                ])
                # Get indir and exp from first file
                indir, data_filename = os.path.split(filename)
                _, exp, _ = data_filename.replace(".dat", "").split('_')

            # Find size of header, the size changes
            header = np.argmax([bool(re.match('(?!^#)', line)) for line in lines]) - 1
            if header < 0:
                raise RuntimeError("{} has no data in it".format(filename))
            names = lines[header].split()[1:]

            try:
                d = np.loadtxt(lines[header:],
                               ndmin=1,
                               dtype={
                                   'names': names,
                                   'formats': [float] * len(names)
                               })
            except (ValueError, IndexError):
                raise RuntimeError("Could not read {}, file likely malformed".format(filename))

            # Accumulate data
            data = d if data is None else np.append(data, d)

        # Get any masked detectors
        detector_mask = self.get_detector_mask(exp, indir)

        counts = np.array([data['anode{}'.format(n)] for n in range(1, 45)])[detector_mask]
        twotheta = data['2theta']
        monitor = data['monitor']

        # Remove points with zero monitor count
        monitor_mask = np.nonzero(monitor)[0]
        if len(monitor_mask) == 0:
            raise RuntimeError("{} has all zero monitor counts".format(filename))
        monitor = monitor[monitor_mask]
        counts = counts[:, monitor_mask]
        twotheta = twotheta[monitor_mask]

        # Get either vcorr file or vanadium data
        vanadium_count, vanadium_monitor, vcorr = self.get_vanadium(detector_mask, data['m1'][0],
                                                                    data['colltrans'][0], exp,
                                                                    indir, metadata)

        def_x = self.getProperty("DefX").value
        if not def_x:
            def_x = metadata['def_x']

        if def_x not in data.dtype.names:
            logger.warning(
                "Could not find {} property in datafile, using 2theta instead".format(def_x))
            def_x = '2theta'

        if def_x == '2theta':
            x = twotheta + self._gaps[:, np.newaxis][detector_mask]
            UnitX = 'Degrees'
        else:
            x = np.tile(data[def_x], (44, 1))[detector_mask][:, monitor_mask]
            UnitX = def_x

        if self.getProperty("IndividualDetectors").value:
            # Separate spectrum per anode
            y, e = self.process(counts, scale, monitor, vanadium_count, vanadium_monitor, vcorr)
            NSpec = len(x)
        else:
            if self.getProperty("BinData").value:
                # Data binned with bin
                x, y, e = self.process_binned(counts, x.ravel(), scale, monitor, vanadium_count,
                                              vanadium_monitor, vcorr)
            else:
                y, e = self.process(counts, scale, monitor, vanadium_count, vanadium_monitor, vcorr)
            NSpec = 1

        createWS_alg = self.createChildAlgorithm("CreateWorkspace", enableLogging=False)
        createWS_alg.setProperty("DataX", x)
        createWS_alg.setProperty("DataY", y)
        createWS_alg.setProperty("DataE", e)
        createWS_alg.setProperty("NSpec", NSpec)
        createWS_alg.setProperty("UnitX", UnitX)
        createWS_alg.setProperty("YUnitLabel", "Counts")
        createWS_alg.setProperty("WorkspaceTitle", str(metadata['scan_title']))
        createWS_alg.execute()
        outWS = createWS_alg.getProperty("OutputWorkspace").value
        AnalysisDataService.addOrReplace(outputfn, outWS)
        self.setProperty("OutputWorkspace", outWS)
        self.add_metadata(outWS, metadata, data)

        # save reduced workspace to requested format
        save_data = self.getProperty("SaveData").value
        if save_data:
            outputdir = self.getProperty("OutputDirectory").value
            outputdir = outputdir if outputdir != "" else f"/HFIR/HB2A/IPTS-{metadata['proposal']}/shared"
            _outputfunc = {
                'XYE': SaveFocusedXYE,
                'GSAS': SaveGSSCW
            }[self.getProperty('OutputFormat').value]
            _outputext = {
                "XYE": 'dat',
                "GSAS": 'gss',
            }[self.getProperty('OutputFormat').value]
            outputbase = os.path.join(outputdir, outputfn)
            if self.getProperty('OutputFormat').value == "GSAS":
                _outputfunc(
                    InputWorkspace=outWS,
                    OutputFilename=f"{outputbase}.{_outputext}",
                )
            else:
                _outputfunc(
                    InputWorkspace=outWS,
                    Filename=f"{outputbase}.{_outputext}",
                    SplitFiles=False,
                )

    def get_detector_mask(self, exp, indir):
        """Returns an anode mask"""
        detector_mask = np.ones(44, dtype=bool)
        if len(self.getProperty("ExcludeDetectors").value) == 0:
            exclude_filename = os.path.join(indir, 'HB2A_{}__exclude_detectors.txt'.format(exp))
            if os.path.isfile(exclude_filename):
                with warnings.catch_warnings():
                    warnings.simplefilter("ignore")
                    exclude_detectors = np.loadtxt(exclude_filename, ndmin=1, dtype=int)
            else:
                exclude_detectors = np.empty(0, dtype=int)
        else:
            exclude_detectors = np.array(self.getProperty("ExcludeDetectors").value)
        if len(exclude_detectors) > 0:
            logger.notice("Excluding anodes: {}".format(exclude_detectors))
        detector_mask[exclude_detectors - 1] = False
        return detector_mask

    def get_vanadium(self, detector_mask, m1, colltrans, exp, indir, metadata):
        """
        This function returns either (vanadium_count, vanadium_monitor, None) or
        (None, None, vcorr) depending what type of file is provided by getProperty("Vanadium")
        """
        if not self.getProperty("Normalise").value:
            return None, None, np.ones(44)[detector_mask]

        vanadium_filename = self.getProperty("Vanadium").value
        if vanadium_filename:
            if vanadium_filename.split('.')[-1] == 'dat':
                vanadium = np.genfromtxt(vanadium_filename)
                vanadium_count = vanadium[:, 5:49].sum(axis=0)[detector_mask]
                vanadium_monitor = vanadium[:, 3].sum()
                logger.notice("Using vanadium data file: {}".format(vanadium_filename))
                return vanadium_count, vanadium_monitor, None
            else:
                vcorr_filename = vanadium_filename
        else:  # Find adjacent vcorr file
            # m1 is the monochromator angle
            # m1 = -4.375 -> Ge 117, 1.12 A
            # m1 = 0 -> Ge 115, 1.54 A
            # m1 = 9.45 -> Ge 113, 2.41 A
            # colltrans is the collimator position, whether in or out of the beam
            CONVENTION_2021_02 = np.datetime64(datetime.datetime(2021, 2, 23))
            CONVENTION_2021_04 = np.datetime64(datetime.datetime(2021, 4, 25))
            date_created = self.get_date(metadata)
            if date_created >= CONVENTION_2021_04:
                if np.isclose(m1, -4.375, atol=0.1):
                    ge_peak = 117
                elif np.isclose(m1, 0, atol=0.1):
                    ge_peak = 115
                else:
                    ge_peak = 113
                vcorr_filename = 'HB2A_{}__Ge_{}_{}_vcorr.txt'.format(
                    exp, ge_peak,
                    "OUT" if np.isclose(colltrans, 0, atol=0.1) else "IN")
            elif date_created >= CONVENTION_2021_02:
                # Convention after `CONVENTION_2021_02`.
                # colltrans = 0 -> OUT
                # colltrans = +/-80 -> IN
                vcorr_filename = 'HB2A_{}__Ge_{}_{}_vcorr.txt'.format(
                    exp, 115 if np.isclose(m1, 0, atol=0.1) else 113,
                    "OUT" if np.isclose(colltrans, 0, atol=0.1) else "IN")
            else:
                # Legacy convention.
                # colltrans = +/-80 -> OUT
                # colltrans = 0 -> IN
                vcorr_filename = 'HB2A_{}__Ge_{}_{}_vcorr.txt'.format(
                    exp, 115 if np.isclose(m1, 0, atol=0.1) else 113,
                    "IN" if np.isclose(colltrans, 0, atol=0.1) else "OUT")

        vcorr_filename = os.path.join(indir, vcorr_filename)
        logger.notice("Using vcorr file: {}".format(vcorr_filename))
        if not os.path.isfile(vcorr_filename):
            raise RuntimeError("Vanadium file {} does not exist".format(vcorr_filename))

        return None, None, np.genfromtxt(vcorr_filename)[detector_mask]

    def get_date(self, metadata):
        # Get correct start time
        date_created = np.datetime64(
            datetime.datetime.strptime(metadata['time'] + ' ' + metadata['date'],
                                       '%I:%M:%S %p %m/%d/%Y'))
        return date_created

    def process(self,
                counts,
                scale,
                monitor,
                vanadium_count=None,
                vanadium_monitor=None,
                vcorr=None):
        """Reduce data not binning"""
        old_settings = np.seterr(all='ignore')  # otherwise it will complain about divide by zero
        if vcorr is not None:
            y = counts / vcorr[:, np.newaxis] / monitor
            e = np.sqrt(counts) / vcorr[:, np.newaxis] / monitor
        else:
            y = counts / vanadium_count[:, np.newaxis] * vanadium_monitor / monitor
            e = (
                np.sqrt(
                    1 / counts
                    + 1 / vanadium_count[:, np.newaxis]
                    + 1 / vanadium_monitor
                    + 1 / monitor
                )
                * y
            )
        np.seterr(**old_settings)
        return np.nan_to_num(y * scale), np.nan_to_num(e * scale)

    def process_binned(self,
                       counts,
                       x,
                       scale,
                       monitor,
                       vanadium_count=None,
                       vanadium_monitor=None,
                       vcorr=None):
        """Bin the data"""
        binWidth = self.getProperty("BinWidth").value
        bins = np.arange(x.min(), x.max() + binWidth, binWidth)  # calculate bin boundaries
        inds = np.digitize(x, bins)  # get bin indices

        if vcorr is not None:
            vcorr = np.tile(vcorr, (counts.shape[1], 1)).T
            vcorr_binned = np.bincount(inds, weights=vcorr.ravel(), minlength=len(bins))
        else:
            vanadium_count = np.tile(vanadium_count, (counts.shape[1], 1)).T
            vanadium_binned = np.bincount(inds, weights=vanadium_count.ravel(), minlength=len(bins))
            vanadium_monitor_binned = np.bincount(inds, minlength=len(bins)) * vanadium_monitor

        monitor = np.tile(monitor, (counts.shape[0], 1))

        counts_binned = np.bincount(inds, weights=counts.ravel(), minlength=len(bins))
        monitor_binned = np.bincount(inds, weights=monitor.ravel(), minlength=len(bins))
        number_binned = np.bincount(inds, minlength=len(bins))

        old_settings = np.seterr(all='ignore')  # otherwise it will complain about divide by zero
        if vcorr is not None:
            y = (counts_binned / vcorr_binned * number_binned / monitor_binned)[1:]
            e = (np.sqrt(1 / counts_binned)[1:]) * y
        else:
            y = (
                counts_binned
                / vanadium_binned
                * vanadium_monitor_binned
                / monitor_binned
            )[1:]
            e = (
                np.sqrt(
                    1 / counts_binned
                    + 1 / vanadium_binned
                    + 1 / vanadium_monitor
                    + 1 / monitor_binned
                )[1:]
            ) * y
        np.seterr(**old_settings)
        x = bins

        return x, np.nan_to_num(y * scale), np.nan_to_num(e * scale)

    def add_metadata(self, ws, metadata, data):
        """Adds metadata to the workspace"""
        run = ws.getRun()

        # Just copy all metadata in the file
        for key in metadata.keys():
            run.addProperty(key, str(metadata[key]), True)

        # Add correct start and end time
        start_time = np.datetime64(
            datetime.datetime.strptime(metadata['time'] + ' ' + metadata['date'],
                                       '%I:%M:%S %p %m/%d/%Y'))
        run.addProperty('start_time', str(start_time), True)

        # Create time array for time series logs
        time_array = start_time + np.cumsum(data['time'], dtype=np.int64) * np.timedelta64(1, 's')
        run.addProperty('end_time', str(time_array[-1]), True)
        run.addProperty('duration', float(
            (time_array[-1] - time_array[0]) / np.timedelta64(1, 's')), True)

        # Create time series logs for the scan variables
        for name in data.dtype.names:
            if 'anode' not in name:
                log = FloatTimeSeriesProperty(name)
                for t, v in zip(time_array, data[name]):
                    log.addValue(t, v)
                run[name] = log


AlgorithmFactory.subscribe(HB2AReduce)