Add automatic change of xlim range with heatmaps
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rasmusvt
parent
59629fcb61
commit
5541f44a58
1 changed files with 71 additions and 36 deletions
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@ -76,9 +76,9 @@ def plot_diffractogram(data, options={}):
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if not options['xlim']:
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options['xlim'] = [data['diffractogram'][0][options['x_vals']].min(), data['diffractogram'][0][options['x_vals']].max()]
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if options['heatmap']:
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data['heatmap'], data['heatmap_xticks'], data['heatmap_xticklabels'] = generate_heatmap(data=data, options=options)
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# Generate heatmap data
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data['heatmap'], data['heatmap_xticks'], data['heatmap_xticklabels'] = generate_heatmap(data=data, options=options)
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if options['heatmap']:
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options['xlim'] = options['heatmap_xlim']
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else:
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@ -136,12 +136,10 @@ def plot_diffractogram(data, options={}):
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else:
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colours = btp.generate_colours(['black'], kind='single')
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# FIXME Must be changed to map the x-value to the 2th-value somehow
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if options['heatmap']:
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sns.heatmap(data['heatmap'], cmap=options['cmap'], cbar=False, ax=ax)
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ax.set_xticks(data['heatmap_xticks'])
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ax.set_xticklabels(data['heatmap_xticklabels'])
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ax.set_xticks(data['heatmap_xticks'][options['x_vals']])
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ax.set_xticklabels(data['heatmap_xticklabels'][options['x_vals']])
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ax.tick_params(axis='x', which='minor', bottom=False, top=False)
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else:
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@ -176,7 +174,7 @@ def plot_diffractogram(data, options={}):
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if options['interactive_session_active']:
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btp.update_widgets(options=options)
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update_widgets(options=options)
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@ -207,37 +205,52 @@ def generate_heatmap(data, options={}):
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scans = np.append(scans, np.full(len(d['2th'].to_numpy()), int(i)))
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# Generate ticks and xtick-labels
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twotheta_max = data['diffractogram'][0]['2th'].max()
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twotheta_min = data['diffractogram'][0]['2th'].min()
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twotheta_span = twotheta_max - twotheta_min
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heatmap = pd.DataFrame({'2th': twotheta, 'scan': scans, 'I': intensities})
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xrd.io.translate_wavelengths(data=heatmap, wavelength=data['wavelength'][0])
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min_dict = {'2th': heatmap['2th'].min(), '2th_cuka': heatmap['2th_cuka'].min(), '2th_moka': heatmap['2th_moka'].min(),
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'q': heatmap['q'].min(), 'q2': heatmap['q2'].min(), 'q4': heatmap['q4'].min(), '1/d': heatmap['1/d'].min()}
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max_dict = {'2th': heatmap['2th'].max(), '2th_cuka': heatmap['2th_cuka'].max(), '2th_moka': heatmap['2th_moka'].max(),
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'q': heatmap['q'].max(), 'q2': heatmap['q2'].max(), 'q4': heatmap['q4'].max(), '1/d': heatmap['1/d'].max()}
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ndatapoints = len(data['diffractogram'][0]['2th'])
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steps = twotheta_span / ndatapoints
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twotheta_label_max = aux.floor(twotheta_max, roundto=options['x_tick_locators'][0])
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twotheta_label_min = aux.ceil(twotheta_min, roundto=options['x_tick_locators'][0])
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label_steps = (twotheta_label_max - twotheta_label_min)/options['x_tick_locators'][0]
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xlims = [0, ndatapoints]
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xticks = {}
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xticklabels = {}
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for xval in min_dict.keys():
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# Add xticks labels
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label_max = aux.floor(max_dict[xval], roundto=options['x_tick_locators'][0])
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label_min = aux.ceil(min_dict[xval], roundto=options['x_tick_locators'][0])
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label_steps = (label_max - label_min)/options['x_tick_locators'][0]
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xticklabels[xval] = np.linspace(label_min, label_max, num=int(label_steps)+1)
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# Add xticks
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xval_span = max_dict[xval] - min_dict[xval]
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steps = xval_span / ndatapoints
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xticks_xval = []
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for tick in xticklabels[xval]:
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xticks_xval.append((tick-min_dict[xval])/steps)
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xticks[xval] = xticks_xval
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xtick_labels = np.linspace(twotheta_label_min, twotheta_label_max, num=int(label_steps)+1)
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options['x_tick_locators'] = None
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xticks = []
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for tick in xtick_labels:
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xticks.append((tick - twotheta_min)/steps)
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heatmap = pd.DataFrame({'2th': twotheta, 'scan': scans, 'I': intensities})
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heatmap = heatmap.reset_index().pivot_table(index='scan', columns='2th', values='I')
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options['heatmap_xlim'] = [(options['xlim'][0] - twotheta_min)/steps, (options['xlim'][1] - twotheta_min)/steps]
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options['heatmap_xlim'] = xlims
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print(xticks, xtick_labels)
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return heatmap, xticks, xtick_labels
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return heatmap, xticks, xticklabels
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@ -269,9 +282,9 @@ def determine_grid_layout(options):
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def plot_diffractogram_interactive(data, options):
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minmax = {'2th': [None, None], '2th_cuka': [None, None], '2th_moka': [None, None], 'd': [None, None], '1/d': [None, None], 'q': [None, None], 'q2': [None, None], 'q4': [None, None]}
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minmax = {'2th': [None, None], '2th_cuka': [None, None], '2th_moka': [None, None], 'd': [None, None], '1/d': [None, None], 'q': [None, None], 'q2': [None, None], 'q4': [None, None], 'heatmap': [None, None]}
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update_minmax(minmax, data)
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update_minmax(minmax=minmax, data=data, options=options)
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ymin, ymax = None, None
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for index, diffractogram in enumerate(data['diffractogram']):
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@ -288,8 +301,6 @@ def plot_diffractogram_interactive(data, options):
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ymax = ymax*5
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options['widgets'] = {
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'xlim': {
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'w': widgets.FloatRangeSlider(value=[minmax['2th'][0], minmax['2th'][1]], min=minmax['2th'][0], max=minmax['2th'][1], step=0.5, layout=widgets.Layout(width='95%')),
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@ -301,17 +312,18 @@ def plot_diffractogram_interactive(data, options):
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'1/d_default': {'min': minmax['1/d'][0], 'max': minmax['1/d'][1], 'value': [minmax['1/d'][0], minmax['1/d'][1]], 'step': 0.5},
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'q_default': {'min': minmax['q'][0], 'max': minmax['q'][1], 'value': [minmax['q'][0], minmax['q'][1]], 'step': 0.5},
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'q2_default': {'min': minmax['q2'][0], 'max': minmax['q2'][1], 'value': [minmax['q2'][0], minmax['q2'][1]], 'step': 0.5},
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'q4_default': {'min': minmax['q4'][0], 'max': minmax['q4'][1], 'value': [minmax['q4'][0], minmax['q4'][1]], 'step': 0.5}
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'q4_default': {'min': minmax['q4'][0], 'max': minmax['q4'][1], 'value': [minmax['q4'][0], minmax['q4'][1]], 'step': 0.5},
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'heatmap_default': {'min': minmax['heatmap'][0], 'max': minmax['heatmap'][1], 'value': [minmax['heatmap'][0], minmax['heatmap'][1]], 'step': 10}
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}
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}
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if options['reflections_data']:
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w = widgets.interactive(btp.ipywidgets_update, func=widgets.fixed(plot_diffractogram), data=widgets.fixed(data), options=widgets.fixed(options),
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scatter=widgets.ToggleButton(value=False),
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line=widgets.ToggleButton(value=True),
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reflections_plot=widgets.ToggleButton(value=True),
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reflections_indices=widgets.ToggleButton(value=False),
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heatmap=widgets.ToggleButton(value=options['heatmap']),
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x_vals=widgets.Dropdown(options=['2th', 'd', '1/d', 'q', 'q2', 'q4', '2th_cuka', '2th_moka'], value='2th', description='X-values'),
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xlim=options['widgets']['xlim']['w'],
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ylim=widgets.FloatRangeSlider(value=[ymin_start, ymax_start], min=ymin, max=ymax, step=0.5, layout=widgets.Layout(width='95%')),
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@ -329,7 +341,7 @@ def plot_diffractogram_interactive(data, options):
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display(w)
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def update_minmax(minmax, data):
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def update_minmax(minmax, data, options={}):
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''' Finds minimum and maximum values of each column and updates the minmax dictionary to contain the correct values.
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Input:
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@ -351,15 +363,38 @@ def update_minmax(minmax, data):
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minmax['q'][0], minmax['q'][1] = data['diffractogram'][min_index]['q'].min(), data['diffractogram'][max_index]['q'].max()
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minmax['q2'][0], minmax['q2'][1] = data['diffractogram'][min_index]['q2'].min(), data['diffractogram'][max_index]['q2'].max()
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minmax['q4'][0], minmax['q4'][1] = data['diffractogram'][min_index]['q4'].min(), data['diffractogram'][max_index]['q4'].max()
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minmax['heatmap'] = options['heatmap_xlim']
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def update_widgets(options):
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for widget in options['widgets'].values():
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if widget['state'] != options['x_vals']:
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if options['heatmap'] and (widget['state'] != 'heatmap'):
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setattr(widget['w'], 'min', widget['heatmap_default']['min'])
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setattr(widget['w'], 'max', widget['heatmap_default']['max'])
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setattr(widget['w'], 'value', widget['heatmap_default']['value'])
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setattr(widget['w'], 'step', widget['heatmap_default']['step'])
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widget['state'] = 'heatmap'
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elif not options['heatmap'] and (widget['state'] != options['x_vals']):
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for arg in widget[f'{options["x_vals"]}_default']:
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# If new min value is larger than previous max, or new max value is smaller than previous min, set the opposite first
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if arg == 'min':
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if widget[f'{options["x_vals"]}_default']['min'] > getattr(widget['w'], 'max'):
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setattr(widget['w'], 'max', widget[f'{options["x_vals"]}_default']['max'])
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elif arg == 'max':
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if widget[f'{options["x_vals"]}_default']['max'] < getattr(widget['w'], 'min'):
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setattr(widget['w'], 'min', widget[f'{options["x_vals"]}_default']['min'])
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setattr(widget['w'], arg, widget[f'{options["x_vals"]}_default'][arg])
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widget['state'] = options['x_vals']
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