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feffit panel/results: more plot options (kweights, 2nd plot, etc)
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@newville
newville committed Feb 16, 2024
1 parent c3e83e6 commit 943ec7e
Showing 1 changed file with 140 additions and 87 deletions.
227 changes: 140 additions & 87 deletions larch/wxxas/feffit_panel.py
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,6 @@
import numpy as np
np.seterr(all='ignore')


import wx
import wx.lib.scrolledpanel as scrolled

Expand Down Expand Up @@ -56,10 +55,10 @@

# PlotOne_Choices = [chik, chirmag, chirre, chirmr]

PlotOne_Choices = make_array_choice(['chi','chir_mag', 'chir_re', 'chir_mag+chir_re', 'chiq'])
PlotAlt_Choices = make_array_choice(['noplot', 'chi','chir_mag', 'chir_re', 'chir_mag+chir_re'])
Plot1_Choices = make_array_choice(['chi','chir_mag', 'chir_re', 'chir_mag+chir_re', 'chiq'])
Plot2_Choices = make_array_choice(['noplot', 'chi','chir_mag', 'chir_re', 'chir_mag+chir_re', 'chiq'])

# PlotAlt_Choices = [noplot] + PlotOne_Choices
# Plot2_Choices = [noplot] + Plot1_Choices

ScriptWcards = "Fit Models(*.lar)|*.lar|All files (*.*)|*.*"

Expand Down Expand Up @@ -778,7 +777,7 @@ def build_display(self):
fit_rmax = self.add_floatspin('fit_rmax', value=5, **fsopts)
fit_rmin = self.add_floatspin('fit_rmin', value=1, action=self.onRmin, **fsopts)

wids['fit_kwstring'] = Choice(pan, size=(150, -1),
wids['fit_kwstring'] = Choice(pan, size=(120, -1),
choices=list(Feffit_KWChoices.keys()))
wids['fit_kwstring'].SetSelection(1)

Expand All @@ -787,36 +786,49 @@ def build_display(self):
wids['fit_space'] = Choice(pan, choices=list(Feffit_SpaceChoices.keys()),
size=(150, -1))

wids['plotone_op'] = Choice(pan, choices=list(PlotOne_Choices.keys()),
wids['plot_kw'] = Choice(pan, size=(80, -1),
choices=['0', '1', '2', '3', '4'], default=2)

wids['plot1_op'] = Choice(pan, choices=list(Plot1_Choices.keys()),
action=self.onPlot, size=(150, -1))
wids['plotone_op'].SetSelection(1)
wids['plotalt_op'] = Choice(pan, choices=list(PlotAlt_Choices.keys()),
wids['plot1_op'].SetSelection(1)

wids['plot1_voff'] = FloatSpin(pan, value=0, digits=2, increment=0.25,
size=(100, -1), action=self.onPlot)

wids['plot1_paths'] = Check(pan, default=False, label='Plot Each Path',
action=self.onPlot)
wids['plot1_ftwins'] = Check(pan, default=False, label='Plot FT Windows',
action=self.onPlot)


wids['plot2_win'] = Choice(pan, choices=PlotWindowChoices,
action=self.onPlot, size=(55, -1))
wids['plot2_win'].SetStringSelection('2')
wids['plot2_win'].SetToolTip('Plot Window for Second Plot')

wids['plot2_op'] = Choice(pan, choices=list(Plot2_Choices.keys()),
action=self.onPlot, size=(150, -1))

wids['plot_win'] = Choice(pan, choices=PlotWindowChoices,
action=self.onPlot, size=(60, -1))
wids['plot_win'].SetStringSelection('2')

wids['plot_voffset'] = FloatSpin(pan, value=0, digits=2, increment=0.25,
wids['plot2_voff'] = FloatSpin(pan, value=0, digits=2, increment=0.25,
size=(100, -1), action=self.onPlot)

wids['plot_paths'] = Check(pan, default=False, label='Plot Each Path',
wids['plot2_paths'] = Check(pan, default=False, label='Plot Each Path',
action=self.onPlot)
wids['plot_ftwindows'] = Check(pan, default=False, label='Plot FT Windows',
wids['plot2_ftwins'] = Check(pan, default=False, label='Plot FT Windows',
action=self.onPlot)
wids['refine_bkg'] = Check(pan, default=False,
label='Refine Background during Fit?')
wids['plot_current'] = Button(pan,'Plot Current Model',
action=self.onPlot, size=(175, -1))

wids['refine_bkg'] = Check(pan, default=False,
label='Refine Background during Fit?')
wids['do_fit'] = Button(pan, 'Fit Data to Model',
action=self.onFitModel, size=(175, -1))
wids['show_results'] = Button(pan, 'Show Fit Results',
action=self.onShowResults, size=(175, -1))
wids['show_results'].Disable()

# wids['do_fit_sel']= Button(pan, 'Fit Selected Groups',
# action=self.onFitSelected, size=(125, -1))
# wids['do_fit_sel'].Disable()
def add_text(text, dcol=1, newrow=True):
pan.Add(SimpleText(pan, text), dcol=dcol, newrow=newrow)

Expand All @@ -829,7 +841,7 @@ def add_text(text, dcol=1, newrow=True):
pan.Add(wids['fit_space'])

add_text('k weightings: ', newrow=False)
pan.Add(wids['fit_kwstring'])
pan.Add(wids['fit_kwstring'], dcol=3)

add_text('k min: ')
pan.Add(fit_kmin)
Expand All @@ -851,18 +863,27 @@ def add_text(text, dcol=1, newrow=True):
pan.Add(HLine(pan, size=(600, 2)), dcol=6, newrow=True)

pan.Add(wids['plot_current'], dcol=1, newrow=True)
pan.Add(wids['plotone_op'], dcol=1)
pan.Add(wids['plot1_op'], dcol=1)
add_text('k-weight:' , newrow=False)
pan.Add(wids['plot_kw'], dcol=1)

pan.Add(wids['plot1_ftwins'], newrow=True)
pan.Add(wids['plot1_paths'])
add_text('Vertical Offset' , newrow=False)
pan.Add(wids['plot1_voff'])


add_text('Add Second Plot: ')

pan.Add(wids['plot2_op'], dcol=1)
add_text('Plot Window:' , newrow=False)
pan.Add(wids['plot2_win'])

pan.Add(wids['plot_paths'], newrow=True)
pan.Add(wids['plot_ftwindows'])
# pan.Add(ppanel, dcol=2, newrow=True)
pan.Add(wids['plot2_ftwins'], newrow=True)
pan.Add(wids['plot2_paths'])
add_text('Vertical Offset' , newrow=False)
pan.Add(wids['plot_voffset'])
pan.Add(wids['plot2_voff'])

add_text('Second Plot: ', newrow=True)
pan.Add(wids['plotalt_op'], dcol=1)
add_text('Plot Window: ', newrow=False)
pan.Add(wids['plot_win'], dcol=1)

pan.Add(wids['do_fit'], dcol=1, newrow=True)
pan.Add(wids['show_results'])
Expand Down Expand Up @@ -966,7 +987,7 @@ def process(self, dgroup=None, **kws):
for attr in ('fit_kmin', 'fit_kmax', 'fit_dk', 'fit_rmin',
'fit_rmax', 'fit_kwindow', 'fit_rwindow',
'fit_dr', 'fit_kwstring', 'fit_space',
'fit_plot', 'plot_paths'):
'fit_plot', 'plot1_paths'):

conf[attr] = opts.get(attr, None)

Expand Down Expand Up @@ -1028,13 +1049,17 @@ def read_form(self, dgroup=None):
form_opts['fit_space'] = Feffit_SpaceChoices[fitspace_string]

form_opts['fit_kwindow'] = wids['fit_kwindow'].GetStringSelection()
form_opts['plot_ftwindows'] = wids['plot_ftwindows'].IsChecked()
form_opts['plot_paths'] = wids['plot_paths'].IsChecked()
form_opts['plotone_op'] = PlotOne_Choices[wids['plotone_op'].GetStringSelection()]
form_opts['plotalt_op'] = PlotAlt_Choices[wids['plotalt_op'].GetStringSelection()]
form_opts['plot_voffset'] = wids['plot_voffset'].GetValue()
form_opts['plot_win'] = int(wids['plot_win'].GetStringSelection())

form_opts['plot_kw'] = int(wids['plot_kw'].GetStringSelection())
form_opts['plot1_ftwins'] = wids['plot1_ftwins'].IsChecked()
form_opts['plot1_paths'] = wids['plot1_paths'].IsChecked()
form_opts['plot1_op'] = Plot1_Choices[wids['plot1_op'].GetStringSelection()]
form_opts['plot1_voff'] = wids['plot1_voff'].GetValue()

form_opts['plot2_op'] = Plot2_Choices[wids['plot2_op'].GetStringSelection()]
form_opts['plot2_ftwins'] = wids['plot2_ftwins'].IsChecked()
form_opts['plot2_paths'] = wids['plot2_paths'].IsChecked()
form_opts['plot2_voff'] = wids['plot2_voff'].GetValue()
form_opts['plot2_win'] = int(wids['plot2_win'].GetStringSelection())
return form_opts


Expand Down Expand Up @@ -1094,14 +1119,15 @@ def onPlot(self, evt=None, dgroup=None, pargroup_name='_feffit_params',
except:
paths = {}

plot1 = opts['plotone_op']
plot2 = opts['plotalt_op']
plot1 = opts['plot1_op']
plot2 = opts['plot2_op']

cmds = []

kw = opts['fit_kweight']
kweight = opts['plot_kw']

ftargs = dict(kmin=opts['fit_kmin'], kmax=opts['fit_kmax'], dk=opts['fit_dk'],
kwindow=opts['fit_kwindow'], kweight=opts['fit_kweight'],
kwindow=opts['fit_kwindow'], kweight=kweight,
rmin=opts['fit_rmin'], rmax=opts['fit_rmax'],
dr=opts.get('fit_dr', 0.1), rwindow='hanning')

Expand All @@ -1111,29 +1137,28 @@ def onPlot(self, evt=None, dgroup=None, pargroup_name='_feffit_params',
cmds.append(COMMANDS['xft'].format(groupname=dataset_name, **ftargs))
if dgroup is not None:
cmds.append(COMMANDS['xft'].format(groupname=gname, **ftargs))
if opts['plot_paths']:
if opts['plot1_paths'] or opts['plot2_paths']:
cmds.append(COMMANDS['path2chi'].format(paths_name=paths_name,
pargroup_name=pargroup_name,
**ftargs))

self.larch_eval('\n'.join(cmds))
with_win = opts['plot_ftwindows']
needs_qspace = False
cmds = []
for i, plot in enumerate((plot1, plot2)):
if plot in PlotAlt_Choices:
plot = PlotAlt_Choices[plot]

if plot in ('noplot', '<no plot>'):
continue
if plot in Plot2_Choices:
plot = Plot2_Choices[plot]
plotwin = 1
if i > 0:
plotwin = int(opts.get('plot_win', '2'))
if i == 1:
if plot in ('noplot', '<no plot>'):
continue
else:
plotwin = int(opts.get('plot2_win', '2'))
pcmd = 'plot_chir'
pextra = f', win={plotwin:d}'
if plot == 'chi':
pcmd = 'plot_chik'
pextra += f', kweight={kw:d}'
pextra += f', kweight={kweight:d}'
elif plot == 'chir_mag':
pcmd = 'plot_chir'
pextra += f', rmax={plot_rmax}'
Expand All @@ -1148,7 +1173,7 @@ def onPlot(self, evt=None, dgroup=None, pargroup_name='_feffit_params',
else:
print(" do not know how to plot ", plot)
continue

with_win = opts[f'plot{i+1}_ftwins']
newplot = f', show_window={with_win}, new=True'
overplot = f', show_window=False, new=False'
if dgroup is not None:
Expand All @@ -1157,8 +1182,8 @@ def onPlot(self, evt=None, dgroup=None, pargroup_name='_feffit_params',
cmds.append(f"{pcmd}({pathsum_name:s}, label='model'{pextra}{overplot})")
elif pathsum is not None:
cmds.append(f"{pcmd}({pathsum_name:s}, label='Path sum'{pextra}, title='sum of paths'{newplot})")
if opts['plot_paths']:
voff = opts['plot_voffset']
if opts[f'plot{i+1}_paths']:
voff = opts[f'plot{i+1}_voff']

for i, label in enumerate(paths.keys()):
if paths[label].use:
Expand Down Expand Up @@ -1669,32 +1694,43 @@ def build(self):
minsize=(350, -1),
colour=COLORS['title'], style=LEFT)

wids['plotone_op'] = Choice(panel, choices=list(PlotOne_Choices.keys()),
wids['plot1_op'] = Choice(panel, choices=list(Plot1_Choices.keys()),
action=self.onPlot, size=(125, -1))
wids['plotone_op'].SetSelection(1)
wids['plotalt_op'] = Choice(panel, choices=list(PlotAlt_Choices.keys()),
wids['plot1_op'].SetSelection(1)
wids['plot2_op'] = Choice(panel, choices=list(Plot2_Choices.keys()),
action=self.onPlot, size=(125, -1))

wids['plot_win'] = Choice(panel, choices=PlotWindowChoices,
wids['plot2_win'] = Choice(panel, choices=PlotWindowChoices,
action=self.onPlot, size=(60, -1))
wids['plot_win'].SetStringSelection('2')
wids['plot2_win'].SetStringSelection('2')

ppanel = wx.Panel(panel)
ppanel.SetMinSize((450, 20))
wids['plot_paths'] = Check(ppanel, default=False, label='Plot Each Path',
action=self.onPlot)
wids['plot_ftwindows'] = Check(ppanel, default=False, label='Plot FT Windows',
action=self.onPlot)
wids['plot_kw'] = Choice(panel, size=(80, -1),
choices=['0', '1', '2', '3', '4'], default=2)

wids['plot_voffset'] = FloatSpin(ppanel, value=0, digits=2, increment=0.25,
action=self.onPlot, size=(100, -1))

psizer = wx.BoxSizer(wx.HORIZONTAL)
psizer.Add( wids['plot_paths'], 0, 2)
psizer.Add( wids['plot_ftwindows'], 0, 2)
psizer.Add(SimpleText(ppanel, ' Offset'), 0, 2)
psizer.Add( wids['plot_voffset'], 0, 2)
pack(ppanel, psizer)
# ppanel = wx.Panel(panel)
# ppanel.SetMinSize((450, 20))
wids['plot1_paths'] = Check(panel, default=False, label='Plot Each Path',
action=self.onPlot)
wids['plot1_ftwins'] = Check(panel, default=False, label='Plot FT Windows',
action=self.onPlot)

wids['plot1_voff'] = FloatSpin(panel, value=0, digits=2, increment=0.25,
action=self.onPlot, size=(100, -1))
wids['plot2_paths'] = Check(panel, default=False, label='Plot Each Path',
action=self.onPlot)
wids['plot2_ftwins'] = Check(panel, default=False, label='Plot FT Windows',
action=self.onPlot)

wids['plot2_voff'] = FloatSpin(panel, value=0, digits=2, increment=0.25,
action=self.onPlot, size=(100, -1))

# psizer = wx.BoxSizer(wx.HORIZONTAL)
# psizer.Add( wids['plot1_ftwins'], 0, 2)
# psizer.Add( wids['plot1_paths'], 0, 2)
# psizer.Add(SimpleText(ppanel, ' Offset'), 0, 2)
# psizer.Add( wids['plot1_voff'], 0, 2)
# pack(ppanel, psizer)

wids['plot_current'] = Button(panel,'Plot Current Model',
action=self.onPlot, size=(175, -1))
Expand Down Expand Up @@ -1723,13 +1759,25 @@ def build(self):

irow += 1
sizer.Add(wids['plot_current'], (irow, 0), (1, 1), LEFT)
sizer.Add(wids['plotone_op'], (irow, 1), (1, 1), LEFT)
sizer.Add(ppanel, (irow, 2), (1, 3), LEFT)
sizer.Add(wids['plot1_op'], (irow, 1), (1, 1), LEFT)
sizer.Add(SimpleText(panel, 'k-weight'), (irow, 2), (1, 1), LEFT)
sizer.Add(wids['plot_kw'], (irow, 3), (1, 1), LEFT)
irow += 1
sizer.Add(wids['plot1_ftwins'], (irow, 0), (1, 1), LEFT)
sizer.Add(wids['plot1_paths'], (irow, 1), (1, 1), LEFT)
sizer.Add(SimpleText(panel, 'Vertical Offest:'), (irow, 2), (1, 1), LEFT)
sizer.Add(wids['plot1_voff'], (irow, 3), (1, 1), LEFT)

irow += 1
sizer.Add(SimpleText(panel, 'Add Second Plot:', style=LEFT), (irow, 0), (1, 1), LEFT)
sizer.Add(wids['plotalt_op'], (irow, 1), (1, 1), LEFT)
sizer.Add(wids['plot2_op'], (irow, 1), (1, 1), LEFT)
sizer.Add(SimpleText(panel, 'Plot Window:', style=LEFT), (irow, 2), (1, 1), LEFT)
sizer.Add(wids['plot_win'], (irow, 3), (1, 1), LEFT)
sizer.Add(wids['plot2_win'], (irow, 3), (1, 1), LEFT)
irow += 1
sizer.Add(wids['plot2_ftwins'], (irow, 0), (1, 1), LEFT)
sizer.Add(wids['plot2_paths'], (irow, 1), (1, 1), LEFT)
sizer.Add(SimpleText(panel, 'Vertical Offest:'), (irow, 2), (1, 1), LEFT)
sizer.Add(wids['plot2_voff'], (irow, 3), (1, 1), LEFT)

irow += 1
sizer.Add(wids['show_pathpars'], (irow, 0), (1, 1), LEFT)
Expand Down Expand Up @@ -1918,19 +1966,24 @@ def onRemoveFromHistory(self, event=None):
self.show_results()

def onPlot(self, event=None):

opts = {'build_fitmodel': False}
for key, meth in (('plot_ftwindows', 'IsChecked'),
('plot_paths', 'IsChecked'),
('plotone_op', 'GetStringSelection'),
('plotalt_op', 'GetStringSelection'),
('plot_win', 'GetStringSelection'),
('plot_voffset', 'GetValue')):
for key, meth in (('plot1_ftwins', 'IsChecked'),
('plot2_ftwins', 'IsChecked'),
('plot1_paths', 'IsChecked'),
('plot2_paths', 'IsChecked'),
('plot1_op', 'GetStringSelection'),
('plot2_op', 'GetStringSelection'),
('plot1_voff', 'GetValue'),
('plot2_voff', 'GetValue'),
('plot_kw', 'GetStringSelection'),
('plot2_win', 'GetStringSelection'),
):
opts[key] = getattr(self.wids[key], meth)()

opts['plotone_op'] = PlotOne_Choices[opts['plotone_op']]
opts['plotalt_op'] = PlotAlt_Choices[opts['plotalt_op']]
opts['plot_win'] = int(opts['plot_win'])
opts['plot1_op'] = Plot1_Choices[opts['plot1_op']]
opts['plot2_op'] = Plot2_Choices[opts['plot2_op']]
opts['plot2_win'] = int(opts['plot2_win'])
opts['plot_kw'] = int(opts['plot_kw'])

result = self.get_fitresult()
if result is None:
Expand Down

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