def show_assignment_extension(self, extension):
rshifts = extension.resonance_shifts
rtext = self.resonances_text(rshifts)
alist = extension.peak_assignments
self.peak_list.append(rtext, alist)
def assignment_sort(ed):
return (ed[0].peak_set.spectrum.name, ed[0].assignment_text())
ualist = map(lambda epeak: (epeak, None),
extension.unassigned_expected_peaks())
ed_list = pyutil.sort_by_function_value(alist + ualist, assignment_sort)
prev_epeak = None
for epeak, dpeak in ed_list:
show_assignment = (epeak != prev_epeak)
freq = extension.expected_peak_frequency(epeak)
atext = self.assignment_text(epeak, dpeak, freq, show_assignment)
if dpeak == None:
list_data = (epeak.peak_set.spectrum, freq)
else:
list_data = (epeak, dpeak)
self.peak_list.append(atext, list_data)
prev_epeak = epeak
self.peak_list.append('', None)
def __init__(self, session):
tkutil.Settings_Dialog.__init__(self, session.tk, 'Relaxation Spectra')
headings = ('Spectrum ', 'Time parameter')
st = sputil.spectrum_table(session, self.top, headings,
self.add_spectrum, self.remove_spectrum)
st.frame.pack(side = 'top', anchor = 'w')
self.spectrum_widgets = {}
spectra = session.project.spectrum_list()
def time_param(s, self=self):
return pyutil.string_to_float(self.default_time_parameter(s), 0)
spectra = pyutil.sort_by_function_value(spectra, time_param)
for spectrum in spectra:
st.add_spectrum(spectrum)
e = tkutil.entry_field(self.top, 'Use ', '5', 3,
' random trials for error estimates.')
e.frame.pack(side = 'top', anchor = 'w')
self.trials = e
br = tkutil.button_row(self.top,
('Ok', self.ok_cb),
('Apply', self.apply_cb),
('Close', self.close_cb),
('Help', sputil.help_cb(session, 'RelaxFit')),
)
br.frame.pack(side = 'top', anchor = 'w')
def show_assignment_extension(self, extension):
rshifts = extension.resonance_shifts
rtext = self.resonances_text(rshifts)
alist = extension.peak_assignments
self.peak_list.append(rtext, alist)
def assignment_sort(ed):
return (ed[0].peak_set.spectrum.name, ed[0].assignment_text())
ualist = map(lambda epeak: (epeak, None),
extension.unassigned_expected_peaks())
ed_list = pyutil.sort_by_function_value(alist + ualist,
assignment_sort)
prev_epeak = None
for epeak, dpeak in ed_list:
show_assignment = (epeak != prev_epeak)
freq = extension.expected_peak_frequency(epeak)
atext = self.assignment_text(epeak, dpeak, freq, show_assignment)
if dpeak == None:
list_data = (epeak.peak_set.spectrum, freq)
else:
list_data = (epeak, dpeak)
self.peak_list.append(atext, list_data)
prev_epeak = epeak
self.peak_list.append('', None)
def strip_cb(self):
if self.extender == None or self.current_resonance == None:
return
strip_plot = strips.strip_dialog(self.session)
epeaks = self.extender.connected_expected_peaks(self.current_resonance)
strip_list = []
for epeak in epeaks:
xyz_axes = self.strip_xyz_axes(epeak)
if xyz_axes:
center = self.strip_center(epeak, xyz_axes)
label = self.strip_label(epeak, xyz_axes, center)
spectrum = epeak.peak_set.spectrum
strip = strip_plot.spectrum_strip(spectrum, xyz_axes, center,
label)
strip.group_number = epeak.resonances[xyz_axes[0]].number
strip_list.append(strip)
sort_key = lambda s: (s.group_number, s.spectrum.name)
strip_list = pyutil.sort_by_function_value(strip_list, sort_key)
strip_plot.show_window(1)
strip_plot.delete_all_strips()
strip_plot.add_strips(strip_list)
def show_assignments(self, resonance):
self.extender = assignment_extender(self.assignments)
extensions = self.extender.assignment_extensions(resonance, self)
extensions = pyutil.sort_by_function_value(extensions,
self.extension_sort_key)
extensions.reverse()
self.peak_list.clear()
self.peak_list.heading['text'] = self.assignment_list_heading(resonance)
for extension in extensions:
self.show_assignment_extension(extension)
self.current_resonance = resonance
def show_assignments(self, resonance):
self.extender = assignment_extender(self.assignments)
extensions = self.extender.assignment_extensions(resonance, self)
extensions = pyutil.sort_by_function_value(extensions,
self.extension_sort_key)
extensions.reverse()
self.peak_list.clear()
self.peak_list.heading['text'] = self.assignment_list_heading(
resonance)
for extension in extensions:
self.show_assignment_extension(extension)
self.current_resonance = resonance
def shifts_cb(self):
if self.read_range():
self.offset_list.clear()
heading = 'Group Atom Shift Expected Dev Peaks'
self.offset_list.heading['text'] = heading
def nsa_value(r):
return (r.group.number, r.group.symbol, r.atom.name)
reslist = pyutil.sort_by_function_value(self.resonances, nsa_value)
for r in reslist:
stats = shiftstats.atom_statistics(r.group.symbol, r.atom.name)
if stats:
dev = abs(r.frequency - stats.average_shift) / stats.shift_deviation
expected = '%6.4g %+6.1f' % (stats.average_shift, dev)
else:
expected = ''
line = '%5s %5s %6.4g %14s %4d' % (r.group.name, r.atom.name,
r.frequency, expected, r.peak_count)
self.offset_list.append(line, r)
def shifts_cb(self):
if self.read_range():
self.offset_list.clear()
heading = 'Group Atom Shift Expected Dev Peaks'
self.offset_list.heading['text'] = heading
def nsa_value(r):
return (r.group.number, r.group.symbol, r.atom.name)
reslist = pyutil.sort_by_function_value(self.resonances, nsa_value)
for r in reslist:
stats = shiftstats.atom_statistics(r.group.symbol, r.atom.name)
if stats:
dev = abs(r.frequency -
stats.average_shift) / stats.shift_deviation
expected = '%6.4g %+6.1f' % (stats.average_shift, dev)
else:
expected = ''
line = '%5s %5s %6.4g %14s %4d' % (r.group.name, r.atom.name,
r.frequency, expected,
r.peak_count)
self.offset_list.append(line, r)
def strip_cb(self):
if self.extender == None or self.current_resonance == None:
return
strip_plot = strips.strip_dialog(self.session)
epeaks = self.extender.connected_expected_peaks(self.current_resonance)
strip_list = []
for epeak in epeaks:
xyz_axes = self.strip_xyz_axes(epeak)
if xyz_axes:
center = self.strip_center(epeak, xyz_axes)
label = self.strip_label(epeak, xyz_axes, center)
spectrum = epeak.peak_set.spectrum
strip = strip_plot.spectrum_strip(spectrum, xyz_axes, center, label)
strip.group_number = epeak.resonances[xyz_axes[0]].number
strip_list.append(strip)
sort_key = lambda s: (s.group_number, s.spectrum.name)
strip_list = pyutil.sort_by_function_value(strip_list, sort_key)
strip_plot.show_window(1)
strip_plot.delete_all_strips()
strip_plot.add_strips(strip_list)
