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# pylint: disable=line-too-long, too-many-instance-attributes, invalid-name, missing-docstring, too-many-statements
# pylint: disable= too-many-branches, no-self-use
from __future__ import (absolute_import, division, print_function)
import numpy as np
import mantid
from PyQt4 import QtGui
from matplotlib.backends.backend_qt4agg import FigureCanvasQTAgg as FigureCanvas
from matplotlib.backends.backend_qt4agg import NavigationToolbar2QT as NavigationToolbar
from matplotlib.figure import Figure
from scipy import constants
def calcQE(efix, tthlims, **kwargs):
fc = np.sign(efix[0])
efix = np.abs(efix)
qe_array = []
# Conversion factors
E2q = 2. * constants.m_n / (constants.hbar ** 2) # Energy to (neutron momentum)^2 (==2m_n/hbar^2)
meV2J = constants.e / 1000. # meV to Joules
m2A = 1.e10 # metres to Angstrom
emax = -myE * 5
if 'emax' in kwargs:
emax = -kwargs['emax']
elif 'emin' in kwargs:
emax = kwargs['emin']
Et0 = np.linspace(emax, myE, 200)
q1 = np.sqrt(
E2q * (2 * myE - Et0 - 2 * np.sqrt(myE * (myE - Et0)) * np.cos(np.deg2rad(tthlims[0]))) * meV2J) / m2A
q1 = np.concatenate((np.flipud(q1), q1))
Et = np.concatenate((np.flipud(fc * Et0), fc * Et0))
for lines in range(1, len(tthlims)):
q2 = np.sqrt(E2q * (
2 * myE - Et0 - 2 * np.sqrt(myE * (myE - Et0)) * np.cos(np.deg2rad(tthlims[lines]))) * meV2J) / m2A
q2 = np.concatenate((np.flipud(q2), q2))
q1 = np.append(q1, q2)
Et = np.append(Et, np.concatenate((np.flipud(fc * Et0), fc * Et0)))
qe_array.append([q1, Et])
return qe_array
class QECoverageGUI(QtGui.QWidget):
"""
QECoverage - Calculates the Q(E) limits multi-detector spectrometers
"""
# Initial Mantid Algorithm by Helen Walker (2015)
# Rewritten as a Mantid interface by Duc Le (2016)
def __init__(self, parent=None):
self.setWindowTitle("QECoverage")
self.grid = QtGui.QVBoxLayout()
self.setLayout(self.grid)
self.mainframe = QtGui.QFrame(self)
self.mainframe_grid = QtGui.QHBoxLayout()
self.mainframe.setLayout(self.mainframe_grid)
# Left panel - inputs
self.tabs = QtGui.QTabWidget(self)
# Direct geometry spectrometer tab
self.tab_direct = QtGui.QWidget(self.tabs)
self.direct_grid = QtGui.QVBoxLayout()
self.tab_direct.setLayout(self.direct_grid)
self.direct_inst_list = ['LET', 'MAPS', 'MARI', 'MERLIN', 'ARCS', 'CNCS', 'HYSPEC', 'SEQUOIA',
'IN4', 'IN5', 'IN6', 'FOCUS', 'MIBEMOL', 'DNS', 'TOFTOF']
self.direct_inst_box = QtGui.QComboBox(self.tab_direct)
for inst in self.direct_inst_list:
self.direct_inst_box.addItem(inst)
self.direct_grid.addWidget(self.direct_inst_box)
self.direct_inst_box.activated[str].connect(self.onDirectInstActivated)
self.direct_ei = QtGui.QFrame(self.tab_direct)
self.direct_ei_grid = QtGui.QHBoxLayout()
self.direct_ei.setLayout(self.direct_ei_grid)
self.direct_ei_label = QtGui.QLabel("Ei", self.direct_ei)
self.direct_ei_grid.addWidget(self.direct_ei_label)
self.direct_ei_input = QtGui.QLineEdit("55", self.direct_ei)
self.direct_ei_input.setToolTip("Incident Energy in meV")
self.direct_ei_grid.addWidget(self.direct_ei_input)
self.emptyfield_msgbox = QtGui.QMessageBox()
self.emptyfield_msgbox.setText("Invalid input has been provided for Ei or Emin! Please try again")
self.ei_msgbox = QtGui.QMessageBox()
self.ei_msgbox.setText("Ei cannot be negative! Please try again")
self.ei_emin_msgbox = QtGui.QMessageBox()
self.ei_emin_msgbox.setText("Emin must be less than the values provided for Ei! Please try again")
self.direct_grid.addWidget(self.direct_ei)
self.emaxfield_msgbox = QtGui.QMessageBox()
self.direct_plotover = QtGui.QCheckBox("Plot Over", self.tab_direct)
self.direct_plotover.setToolTip("Hold this plot?")
self.direct_grid.addWidget(self.direct_plotover)
self.direct_plotover.stateChanged.connect(self.onDirectPlotOverChanged)
self.direct_createws = QtGui.QCheckBox("Create Workspace", self.tab_direct)
self.direct_createws.setToolTip("Create a Mantid workspace?")
self.direct_grid.addWidget(self.direct_createws)
self.direct_createws.stateChanged.connect(self.onDirectCreateWSChanged)
self.direct_emin = QtGui.QFrame(self.tab_direct)
self.direct_emin_grid = QtGui.QHBoxLayout()
self.direct_emin.setLayout(self.direct_emin_grid)
self.direct_emin_label = QtGui.QLabel("Emin", self.direct_emin)
self.direct_emin_grid.addWidget(self.direct_emin_label)
self.direct_emin_input = QtGui.QLineEdit("-10", self.direct_emin)
self.direct_emin_input.setToolTip("Mininum energy transfer to plot down to.")
self.direct_emin_grid.addWidget(self.direct_emin_input)
self.direct_grid.addWidget(self.direct_emin)
self.direct_plotbtn = QtGui.QPushButton("Plot Q-E", self.tab_direct)
self.direct_grid.addWidget(self.direct_plotbtn)
self.direct_plotbtn.clicked.connect(self.onClickDirectPlot)
self.direct_s2 = QtGui.QFrame(self.tab_direct)
self.direct_s2_grid = QtGui.QHBoxLayout()
self.direct_s2.setLayout(self.direct_s2_grid)
self.direct_s2_label = QtGui.QLabel("s2", self.direct_s2)
self.direct_s2_grid.addWidget(self.direct_s2_label)
self.direct_s2_input = QtGui.QLineEdit("30", self.direct_s2)
self.direct_s2_input.setToolTip("Scattering angle of middle of the HYSPEC detector bank.")
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self.direct_s2_grid.addWidget(self.direct_s2_input)
self.direct_s2_input.textChanged[str].connect(self.onS2Changed)
self.direct_grid.addWidget(self.direct_s2)
self.direct_s2.hide()
self.direct_grid.addStretch(10)
self.tabs.addTab(self.tab_direct, "Direct")
self.tthlims = [2.65, 140]
# Indirect geometry spectrometer tab
self.tab_indirect = QtGui.QWidget(self.tabs)
self.indirect_grid = QtGui.QVBoxLayout()
self.tab_indirect.setLayout(self.indirect_grid)
self.indirect_inst_list = ['IRIS', 'OSIRIS', 'TOSCA', 'VESUVIO', 'BASIS', 'VISION']
self.indirect_inst_box = QtGui.QComboBox(self.tab_indirect)
for inst in self.indirect_inst_list:
self.indirect_inst_box.addItem(inst)
self.indirect_grid.addWidget(self.indirect_inst_box)
self.indirect_inst_box.activated[str].connect(self.onIndirectInstActivated)
self.indirect_ef = QtGui.QFrame(self.tab_indirect)
self.indirect_ef_grid = QtGui.QHBoxLayout()
self.indirect_ef.setLayout(self.indirect_ef_grid)
self.indirect_ef_label = QtGui.QLabel("Ef", self.indirect_ef)
self.indirect_ef_grid.addWidget(self.indirect_ef_label)
self.indirect_ef_input = QtGui.QComboBox(self.indirect_ef)
self.indirect_analysers = \
{'IRIS': {'PG002': 1.84, 'PG004': 7.38, 'Mica002': 0.207, 'Mica004': 0.826, 'Mica006': 1.86},
'OSIRIS': {'PG002': 1.84, 'PG004': 7.38},
# Assuming the PG analysers scatter through 90deg (theta=45deg)
'TOSCA': {'PG002': 3.634},
'VESUVIO': {'AuFoil': 4897},
'BASIS': {'Si111': 2.08, 'Si311': 7.64},
# From IDF - implies analyser scattering angle is 90deg
'VISION': {'PG002': 3.64}}
for ana in self.indirect_analysers[str(self.indirect_inst_box.currentText())]:
self.indirect_ef_input.addItem(ana)
self.indirect_ef_grid.addWidget(self.indirect_ef_input)
self.indirect_ef_input.activated[str].connect(self.onIndirectEfActivated)
self.indirect_grid.addWidget(self.indirect_ef)
self.indirect_plotover = QtGui.QCheckBox("Plot Over", self.tab_indirect)
self.indirect_plotover.setToolTip("Hold this plot?")
self.indirect_grid.addWidget(self.indirect_plotover)
self.indirect_plotover.stateChanged.connect(self.onIndirectPlotOverChanged)
self.indirect_createws = QtGui.QCheckBox("Create Workspace", self.tab_indirect)
self.indirect_createws.setToolTip("Create a Mantid workspace?")
self.indirect_grid.addWidget(self.indirect_createws)
self.indirect_createws.stateChanged.connect(self.onIndirectCreateWSChanged)
self.indirect_emax = QtGui.QFrame(self.tab_direct)
self.indirect_emax = QtGui.QFrame(self.tab_indirect)
self.indirect_emax_grid = QtGui.QHBoxLayout()
self.indirect_emax.setLayout(self.indirect_emax_grid)
self.indirect_emax_label = QtGui.QLabel("Emax", self.indirect_emax)
self.indirect_emax_grid.addWidget(self.indirect_emax_label)
self.indirect_emax_input = QtGui.QLineEdit("10", self.indirect_emax)
self.indirect_emax_input.setToolTip("Max energy loss to plot up to.")
self.indirect_emax_grid.addWidget(self.indirect_emax_input)
self.indirect_grid.addWidget(self.indirect_emax)
self.indirect_plotbtn = QtGui.QPushButton("Plot Q-E", self.tab_indirect)
self.indirect_grid.addWidget(self.indirect_plotbtn)
self.indirect_plotbtn.clicked.connect(self.onClickIndirectPlot)
self.indirect_grid.addStretch(10)
self.tabs.addTab(self.tab_indirect, "Indirect")
self.mainframe_grid.addWidget(self.tabs)
self.tabs.currentChanged.connect(self.onTabChange)
# Right panel, matplotlib figure to show Q-E
self.figure_frame = QtGui.QFrame(self.mainframe)
self.figure_grid = QtGui.QVBoxLayout()
self.figure_frame.setLayout(self.figure_grid)
self.figure = Figure()
self.figure.patch.set_facecolor('white')
self.canvas = FigureCanvas(self.figure)
self.axes = self.figure.add_subplot(111)
self.axes.axhline(color='k')
self.axes.set_xlabel(r'$|Q|$ ($\AA^{-1}$)')
self.axes.set_ylabel('Energy Transfer (meV)')
self.mainframe_grid.addWidget(self.canvas)
self.figure_grid.addWidget(self.canvas)
self.figure_controls = NavigationToolbar(self.canvas, self.figure_frame)
self.figure_grid.addWidget(self.figure_controls)
self.mainframe_grid.addWidget(self.figure_frame)
self.grid.addWidget(self.mainframe)
self.helpbtn = QtGui.QPushButton("?", self)
self.helpbtn.setMaximumWidth(30)
self.helpbtn.clicked.connect(self.onHelp)
self.grid.addWidget(self.helpbtn)
# Matplotlib does seem to rescale x-axis properly after axes.clear()
self.xlim = 0
#register startup
mantid.UsageService.registerFeatureUsage("Interface","QECoverage",False)
def onHelp(self):
from pymantidplot.proxies import showCustomInterfaceHelp
def onDirectPlotOverChanged(self, state):
self.indirect_plotover.setCheckState(state)
def onIndirectPlotOverChanged(self, state):
self.direct_plotover.setCheckState(state)
def onDirectCreateWSChanged(self, state):
self.indirect_createws.setCheckState(state)
def onIndirectCreateWSChanged(self, state):
self.direct_createws.setCheckState(state)
def onDirectInstActivated(self, Inst):
self.direct_s2.hide()
if Inst == 'LET':
self.tthlims = [2.65, 140]
elif Inst == 'MAPS':
self.tthlims = [3.0, 19.8, 21.1, 29.8, 31.1, 39.8, 41.1, 49.8, 51.1, 59.8]
elif Inst == 'MARI':
self.tthlims = [3.43, 29.14, 30.86, 44.14, 45.86, 59.15, 60.86, 74.14, 75.86, 89.14, 90.86, 104.14, 105.86,
119.14, 120.86, 134.14]
elif Inst == 'MERLIN':
self.tthlims = [2.838, 135.69]
elif Inst == 'ARCS':
self.tthlims = [2.373, 135.955]
elif Inst == 'CNCS':
self.tthlims = [3.806, 132.609]
# HYSPEC special case - detectors can rotate about sample. Coverage is approximately +/-30deg either
# side of center.
# reset s2
self.direct_s2_input.setText("30")
self.direct_s2.show()
elif Inst == 'SEQUOIA':
self.tthlims = [1.997, 61.926]
elif Inst == 'IN4':
self.tthlims = [2.435, 8.738, 13.075, 120.96]
elif Inst == 'IN5':
self.tthlims = [0.372, 134.817]
elif Inst == 'IN6':
self.tthlims = [10.323, 115.048]
elif Inst == 'FOCUS':
self.tthlims = [9.64, 129.4]
elif Inst == 'MIBEMOL':
self.tthlims = [23.5, 147.157]
# DNS information from web page because only polarised IDF available in Mantid.
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elif Inst == 'DNS':
self.tthlims = [0, 135]
elif Inst == 'TOFTOF':
self.tthlims = [7.591, 140.194]
def onIndirectInstActivated(self, Inst):
self.indirect_ef_input.clear()
for ana in self.indirect_analysers[str(Inst)]:
self.indirect_ef_input.addItem(ana)
# IRIS has separate PG and Mica analysers in different positions. Default is PG.
if Inst == 'IRIS':
self.tthlims = [27.07, 158.4]
elif Inst == 'OSIRIS':
self.tthlims = [11.5, 148]
# TOSCA is more complicated than here because different analysers select different energies...
elif Inst == 'TOSCA':
self.tthlims = [38.92, 140.84]
elif Inst == 'VESUVIO':
self.tthlims = [32.7, 163.5]
elif Inst == 'BASIS':
self.tthlims = [6.04, 161.2]
elif Inst == 'VISION':
self.tthlims = [81.5, 98.5]
def onIndirectEfActivated(self, Ana):
Inst = self.indirect_inst_box.currentText()
if Inst == 'IRIS' and str(Ana).startswith('PG'):
self.tthlims = [27.07, 158.4]
elif Inst == 'IRIS' and str(Ana).startswith('Mica'):
self.tthlims = [21.7, 158.02]
def onTabChange(self):
if self.tabs.currentIndex() == 0:
self.onDirectInstActivated(self.direct_inst_box.currentText())
else:
self.onIndirectInstActivated(self.indirect_inst_box.currentText())
def onS2Changed(self, text):
try:
s2 = float(text)
except ValueError:
s2 = 0
self.tthlims = [0, abs(s2) + 30]
self.tthlims = [abs(s2) - 30, abs(s2) + 30]
def onClickDirectPlot(self):
overplot = self.direct_plotover.isChecked()
createws = self.direct_createws.isChecked()
ei_str = self.direct_ei_input.text()
eierr = '-----------------------------------------------------------------------------------\n'
eierr += 'Error: Invalid input Ei. This must be a number or a comma-separated list of numbers\n'
eierr += '-----------------------------------------------------------------------------------\n'
if ',' not in ei_str:
try:
ei_vec.append(float(ei_str))
ei_vec = self.direct_input_check(ei_vec)
else:
try:
ei_vec = [float(val) for val in ei_str.split(',')]
ei_vec = self.direct_input_check(ei_vec)
try:
Emin = float(self.direct_emin_input.text())
except ValueError:
Emin = -max(ei_vec)
qe = calcQE(ei_vec, self.tthlims, emin=Emin)
self.xlim = 0
self.axes.clear()
self.axes.axhline(color='k')
self.axes.hold(True)
Inst = self.direct_inst_box.currentText()
for n in range(len(qe)):
name = Inst + '_Ei=' + str(ei_vec[n])
line, = self.axes.plot(qe[n][0], qe[n][1])
line.set_label(name)
if max(qe[n][0]) > self.xlim:
self.xlim = max(qe[n][0])
mantid.simpleapi.CreateWorkspace(DataX=qe[n][0], DataY=qe[n][1], NSpec=1,
OutputWorkspace=str('QECoverage_' + name))
self.axes.set_xlim([0, self.xlim])
self.axes.set_xlabel(r'$|Q|$ ($\AA^{-1}$)')
self.axes.set_ylabel('Energy Transfer (meV)')
self.axes.legend()
self.canvas.draw()
def onClickIndirectPlot(self):
overplot = self.indirect_plotover.isChecked()
createws = self.indirect_createws.isChecked()
inst = str(self.indirect_inst_box.currentText())
ana = str(self.indirect_ef_input.currentText())
ef = self.indirect_analysers[inst][ana]
try:
Emax = float(self.indirect_emax_input.text())
except ValueError:
Emax = abs(ef)
qe = calcQE([-ef], self.tthlims, emax=Emax)
self.xlim = 0
self.axes.clear()
self.axes.axhline(color='k')
else:
self.axes.hold(True)
line, = self.axes.plot(qe[0][0], qe[0][1])
line.set_label(inst + '_' + ana)
if max(qe[0][0]) > self.xlim:
self.xlim = max(qe[0][0])
mantid.simpleapi.CreateWorkspace(DataX=qe[0][0], DataY=qe[0][1], NSpec=1,
OutputWorkspace=str('QECoverage_' + inst + '_' + ana))
self.axes.set_xlim([0, self.xlim])
self.axes.set_xlabel(r'$|Q|$ ($\AA^{-1}$)')
self.axes.set_ylabel('Energy Transfer (meV)')
self.axes.legend()
self.canvas.draw()
def direct_input_check(self, ei_vec):
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if len(ei_vec) > 0:
ei_str = ""
update_ei_str = False
insert_comma = True
for ei in ei_vec:
# if ei is equal to last value in ei_vec
if ei_vec[len(ei_vec) - 1] == ei:
insert_comma = False
if ei < 0:
update_ei_str = True
self.ei_msgbox.show()
ei = abs(ei)
ei_int = int(ei)
if insert_comma:
ei_str += str(ei_int) + ", "
else:
ei_str += str(ei_int)
else:
ei_int = int(ei)
if insert_comma:
ei_str += str(ei_int) + ", "
else:
ei_str += str(ei_int)
if update_ei_str:
self.direct_ei_input.setText(ei_str)
ei_vec = [float(val) for val in ei_str.split(',')]
if self.direct_emin_input.text() == "":
self.direct_emin_input.setText(str((ei_vec[0] / 2) * -1))
# reset min_emin according to list provided
min_emin = float(self.direct_emin_input.text())
minimum = min(ei_vec)
if minimum <= min_emin:
self.ei_emin_msgbox.show()
renew_val = str(minimum - 1)
self.direct_emin_input.setText(renew_val)
return ei_vec
Emax_min = 0
if ana == 'PG002' or ana == 'Mica006':
Emax_min = -1
elif ana == 'Si111':
Emax_min = -2
elif ana == 'PG004' or ana == 'Si311':
Emax_min = -7
elif ana == 'AuFoil':
Emax_min = -4896
self.emaxfield_msgbox.setText("Invalid input has been provided for Emax. "
"Emax cannot be less than " +
str(Emax_min) + ", when Ef is set as " +
ana + "! Please try again.")
if float(self.indirect_emax_input.text()) < Emax_min:
self.indirect_emax_input.setText(str(Emax_min))
self.emaxfield_msgbox.show()
def qapp():
if QtGui.QApplication.instance():
_app = QtGui.QApplication.instance()
else:
_app = QtGui.QApplication(sys.argv)
return _app