diff --git a/beamtime/xrd/plot.py b/beamtime/xrd/plot.py index d2b7b51..df17e8d 100644 --- a/beamtime/xrd/plot.py +++ b/beamtime/xrd/plot.py @@ -76,9 +76,9 @@ def plot_diffractogram(data, options={}): if not options['xlim']: options['xlim'] = [data['diffractogram'][0][options['x_vals']].min(), data['diffractogram'][0][options['x_vals']].max()] - - if options['heatmap']: - data['heatmap'], data['heatmap_xticks'], data['heatmap_xticklabels'] = generate_heatmap(data=data, options=options) + # Generate heatmap data + data['heatmap'], data['heatmap_xticks'], data['heatmap_xticklabels'] = generate_heatmap(data=data, options=options) + if options['heatmap']: options['xlim'] = options['heatmap_xlim'] else: @@ -136,12 +136,10 @@ def plot_diffractogram(data, options={}): else: colours = btp.generate_colours(['black'], kind='single') - - # FIXME Must be changed to map the x-value to the 2th-value somehow if options['heatmap']: sns.heatmap(data['heatmap'], cmap=options['cmap'], cbar=False, ax=ax) - ax.set_xticks(data['heatmap_xticks']) - ax.set_xticklabels(data['heatmap_xticklabels']) + ax.set_xticks(data['heatmap_xticks'][options['x_vals']]) + ax.set_xticklabels(data['heatmap_xticklabels'][options['x_vals']]) ax.tick_params(axis='x', which='minor', bottom=False, top=False) else: @@ -176,7 +174,7 @@ def plot_diffractogram(data, options={}): if options['interactive_session_active']: - btp.update_widgets(options=options) + update_widgets(options=options) @@ -207,37 +205,52 @@ def generate_heatmap(data, options={}): scans = np.append(scans, np.full(len(d['2th'].to_numpy()), int(i))) - # Generate ticks and xtick-labels - twotheta_max = data['diffractogram'][0]['2th'].max() - twotheta_min = data['diffractogram'][0]['2th'].min() - twotheta_span = twotheta_max - twotheta_min + heatmap = pd.DataFrame({'2th': twotheta, 'scan': scans, 'I': intensities}) + xrd.io.translate_wavelengths(data=heatmap, wavelength=data['wavelength'][0]) + min_dict = {'2th': heatmap['2th'].min(), '2th_cuka': heatmap['2th_cuka'].min(), '2th_moka': heatmap['2th_moka'].min(), + 'q': heatmap['q'].min(), 'q2': heatmap['q2'].min(), 'q4': heatmap['q4'].min(), '1/d': heatmap['1/d'].min()} + + max_dict = {'2th': heatmap['2th'].max(), '2th_cuka': heatmap['2th_cuka'].max(), '2th_moka': heatmap['2th_moka'].max(), + 'q': heatmap['q'].max(), 'q2': heatmap['q2'].max(), 'q4': heatmap['q4'].max(), '1/d': heatmap['1/d'].max()} + + ndatapoints = len(data['diffractogram'][0]['2th']) - steps = twotheta_span / ndatapoints - twotheta_label_max = aux.floor(twotheta_max, roundto=options['x_tick_locators'][0]) - twotheta_label_min = aux.ceil(twotheta_min, roundto=options['x_tick_locators'][0]) - label_steps = (twotheta_label_max - twotheta_label_min)/options['x_tick_locators'][0] + xlims = [0, ndatapoints] + xticks = {} + xticklabels = {} - + for xval in min_dict.keys(): + + # Add xticks labels + + label_max = aux.floor(max_dict[xval], roundto=options['x_tick_locators'][0]) + label_min = aux.ceil(min_dict[xval], roundto=options['x_tick_locators'][0]) + label_steps = (label_max - label_min)/options['x_tick_locators'][0] + + xticklabels[xval] = np.linspace(label_min, label_max, num=int(label_steps)+1) + + # Add xticks + xval_span = max_dict[xval] - min_dict[xval] + steps = xval_span / ndatapoints + + + xticks_xval = [] + + for tick in xticklabels[xval]: + xticks_xval.append((tick-min_dict[xval])/steps) + + xticks[xval] = xticks_xval - xtick_labels = np.linspace(twotheta_label_min, twotheta_label_max, num=int(label_steps)+1) options['x_tick_locators'] = None - xticks = [] - for tick in xtick_labels: - xticks.append((tick - twotheta_min)/steps) - - heatmap = pd.DataFrame({'2th': twotheta, 'scan': scans, 'I': intensities}) heatmap = heatmap.reset_index().pivot_table(index='scan', columns='2th', values='I') - options['heatmap_xlim'] = [(options['xlim'][0] - twotheta_min)/steps, (options['xlim'][1] - twotheta_min)/steps] + options['heatmap_xlim'] = xlims - print(xticks, xtick_labels) - - - return heatmap, xticks, xtick_labels + return heatmap, xticks, xticklabels @@ -269,9 +282,9 @@ def determine_grid_layout(options): def plot_diffractogram_interactive(data, options): - 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]} + 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]} - update_minmax(minmax, data) + update_minmax(minmax=minmax, data=data, options=options) ymin, ymax = None, None for index, diffractogram in enumerate(data['diffractogram']): @@ -288,8 +301,6 @@ def plot_diffractogram_interactive(data, options): ymax = ymax*5 - - options['widgets'] = { 'xlim': { '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%')), @@ -301,17 +312,18 @@ def plot_diffractogram_interactive(data, options): '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}, 'q_default': {'min': minmax['q'][0], 'max': minmax['q'][1], 'value': [minmax['q'][0], minmax['q'][1]], 'step': 0.5}, 'q2_default': {'min': minmax['q2'][0], 'max': minmax['q2'][1], 'value': [minmax['q2'][0], minmax['q2'][1]], 'step': 0.5}, - 'q4_default': {'min': minmax['q4'][0], 'max': minmax['q4'][1], 'value': [minmax['q4'][0], minmax['q4'][1]], 'step': 0.5} + 'q4_default': {'min': minmax['q4'][0], 'max': minmax['q4'][1], 'value': [minmax['q4'][0], minmax['q4'][1]], 'step': 0.5}, + 'heatmap_default': {'min': minmax['heatmap'][0], 'max': minmax['heatmap'][1], 'value': [minmax['heatmap'][0], minmax['heatmap'][1]], 'step': 10} } } - if options['reflections_data']: w = widgets.interactive(btp.ipywidgets_update, func=widgets.fixed(plot_diffractogram), data=widgets.fixed(data), options=widgets.fixed(options), scatter=widgets.ToggleButton(value=False), line=widgets.ToggleButton(value=True), reflections_plot=widgets.ToggleButton(value=True), reflections_indices=widgets.ToggleButton(value=False), + heatmap=widgets.ToggleButton(value=options['heatmap']), x_vals=widgets.Dropdown(options=['2th', 'd', '1/d', 'q', 'q2', 'q4', '2th_cuka', '2th_moka'], value='2th', description='X-values'), xlim=options['widgets']['xlim']['w'], ylim=widgets.FloatRangeSlider(value=[ymin_start, ymax_start], min=ymin, max=ymax, step=0.5, layout=widgets.Layout(width='95%')), @@ -329,7 +341,7 @@ def plot_diffractogram_interactive(data, options): display(w) -def update_minmax(minmax, data): +def update_minmax(minmax, data, options={}): ''' Finds minimum and maximum values of each column and updates the minmax dictionary to contain the correct values. Input: @@ -351,15 +363,38 @@ def update_minmax(minmax, data): minmax['q'][0], minmax['q'][1] = data['diffractogram'][min_index]['q'].min(), data['diffractogram'][max_index]['q'].max() minmax['q2'][0], minmax['q2'][1] = data['diffractogram'][min_index]['q2'].min(), data['diffractogram'][max_index]['q2'].max() minmax['q4'][0], minmax['q4'][1] = data['diffractogram'][min_index]['q4'].min(), data['diffractogram'][max_index]['q4'].max() + minmax['heatmap'] = options['heatmap_xlim'] + + def update_widgets(options): for widget in options['widgets'].values(): - if widget['state'] != options['x_vals']: + if options['heatmap'] and (widget['state'] != 'heatmap'): + setattr(widget['w'], 'min', widget['heatmap_default']['min']) + setattr(widget['w'], 'max', widget['heatmap_default']['max']) + setattr(widget['w'], 'value', widget['heatmap_default']['value']) + setattr(widget['w'], 'step', widget['heatmap_default']['step']) + + widget['state'] = 'heatmap' + + elif not options['heatmap'] and (widget['state'] != options['x_vals']): for arg in widget[f'{options["x_vals"]}_default']: + + # If new min value is larger than previous max, or new max value is smaller than previous min, set the opposite first + if arg == 'min': + if widget[f'{options["x_vals"]}_default']['min'] > getattr(widget['w'], 'max'): + setattr(widget['w'], 'max', widget[f'{options["x_vals"]}_default']['max']) + + elif arg == 'max': + if widget[f'{options["x_vals"]}_default']['max'] < getattr(widget['w'], 'min'): + setattr(widget['w'], 'min', widget[f'{options["x_vals"]}_default']['min']) + + setattr(widget['w'], arg, widget[f'{options["x_vals"]}_default'][arg]) + widget['state'] = options['x_vals']