Change plotting method to allow for multiple diffractograms
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rasmusvt
parent
9bb52fe819
commit
da2b2f855b
3 changed files with 124 additions and 51 deletions
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@ -43,12 +43,25 @@ def plot_diffractogram(data, options={}):
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options = aux.update_options(options=options, required_options=required_options, default_options=default_options)
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# Convert data['path'] to list to allow iteration over this to accommodate both single and multiple diffractograms
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if not isinstance(data['path'], list):
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data['path'] = [data['path']]
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if not 'diffractogram' in data.keys():
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diffractogram = xrd.io.read_data(data=data, options=options)
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data['diffractogram'] = diffractogram
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# Initialise empty list for diffractograms and wavelengths
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data['diffractogram'] = [None for _ in range(len(data['path']))]
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data['wavelength'] = [None for _ in range(len(data['path']))]
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for index in range(len(data['path'])):
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diffractogram, wavelength = xrd.io.read_data(data=data, options=options, index=index)
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data['diffractogram'][index] = diffractogram
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data['wavelength'][index] = wavelength
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else:
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diffractogram = data['diffractogram']
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if not isinstance(data['diffractogram'], list):
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data['diffractogram'] = [data['diffractogram']]
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data['wavelength'] = [data['wavelength']]
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# Sets the xlim if this has not bee specified
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if not options['xlim']:
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@ -95,11 +108,12 @@ def plot_diffractogram(data, options={}):
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colours = btp.generate_colours(options['palettes'])
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if options['line']:
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diffractogram.plot(x=options['x_vals'], y=options['y_vals'], ax=ax, c=next(colours), zorder=1)
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for diffractogram in data['diffractogram']:
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if options['line']:
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diffractogram.plot(x=options['x_vals'], y=options['y_vals'], ax=ax, c=next(colours), zorder=1)
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if options['scatter']:
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ax.scatter(x=diffractogram[options['x_vals']], y = diffractogram[options['y_vals']], c=[(1,1,1,0)], edgecolors=[next(colours)], linewidths=plt.rcParams['lines.markeredgewidth'], zorder=2) #, edgecolors=np.array([next(colours)]))
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if options['scatter']:
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ax.scatter(x=diffractogram[options['x_vals']], y = diffractogram[options['y_vals']], c=[(1,1,1,0)], edgecolors=[next(colours)], linewidths=plt.rcParams['lines.markeredgewidth'], zorder=2) #, edgecolors=np.array([next(colours)]))
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@ -110,7 +124,7 @@ def plot_diffractogram(data, options={}):
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# Make the reflection plots
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if options['reflections_plot'] and options['reflections_data']:
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options['xlim'] = ax.get_xlim()
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options['to_wavelength'] = data['wavelength']
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options['to_wavelength'] = data['wavelength'][0]
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for reference, axis in zip(options['reflections_data'], ref_axes):
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plot_reflection_table(data=reference, ax=axis, options=options)
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@ -118,7 +132,7 @@ def plot_diffractogram(data, options={}):
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# Print the reflection indices
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if options['reflections_indices'] and options['reflections_data']:
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options['xlim'] = ax.get_xlim()
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options['to_wavelength'] = data['wavelength']
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options['to_wavelength'] = data['wavelength'][0]
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for reference in options['reflections_data']:
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plot_reflection_indices(data=reference, ax=indices_ax, options=options)
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@ -149,17 +163,54 @@ 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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for index, diffractogram in enumerate(data['diffractogram']):
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if not minmax['2th'][0] or diffractogram['2th'].min() < minmax['2th'][0]:
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minmax['2th'][0] = diffractogram['2th'].min()
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min_index = index
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if not minmax['2th'][1] or diffractogram['2th'].max() > minmax['2th'][1]:
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minmax['2th'][1] = diffractogram['2th'].max()
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max_index = index
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minmax['2th_cuka'][0], minmax['2th_cuka'][1] = data['diffractogram'][min_index]['2th_cuka'].min(), data['diffractogram'][max_index]['2th_cuka'].max()
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minmax['2th_moka'][0], minmax['2th_moka'][1] = data['diffractogram'][min_index]['2th_moka'].min(), data['diffractogram'][max_index]['2th_moka'].max()
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minmax['d'][0], minmax['d'][1] = data['diffractogram'][max_index]['d'].min(), data['diffractogram'][min_index]['d'].max()
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minmax['1/d'][0], minmax['1/d'][1] = data['diffractogram'][min_index]['1/d'].min(), data['diffractogram'][max_index]['1/d'].max()
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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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# options['widgets'] = {
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# 'xlim': {
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# 'w': widgets.FloatRangeSlider(value=[data['diffractogram']['2th'].min(), data['diffractogram']['2th'].max()], min=data['diffractogram']['2th'].min(), max=data['diffractogram']['2th'].max(), step=0.5, layout=widgets.Layout(width='95%')),
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# '2th_default': {'min': data['diffractogram']['2th'].min(), 'max': data['diffractogram']['2th'].max(), 'value': [data['diffractogram']['2th'].min(), data['diffractogram']['2th'].max()], 'step': 0.5},
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# '2th_cuka_default': {'min': data['diffractogram']['2th_cuka'].min(), 'max': data['diffractogram']['2th_cuka'].max(), 'value': [data['diffractogram']['2th_cuka'].min(), data['diffractogram']['2th_cuka'].max()], 'step': 0.5},
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# '2th_moka_default': {'min': data['diffractogram']['2th_moka'].min(), 'max': data['diffractogram']['2th_moka'].max(), 'value': [data['diffractogram']['2th_moka'].min(), data['diffractogram']['2th_moka'].max()], 'step': 0.5},
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# 'd_default': {'min': data['diffractogram']['d'].min(), 'max': data['diffractogram']['d'].max(), 'value': [data['diffractogram']['d'].min(), data['diffractogram']['d'].max()], 'step': 0.5},
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# '1/d_default': {'min': data['diffractogram']['1/d'].min(), 'max': data['diffractogram']['1/d'].max(), 'value': [data['diffractogram']['1/d'].min(), data['diffractogram']['1/d'].max()], 'step': 0.5},
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# 'q_default': {'min': data['diffractogram']['q'].min(), 'max': data['diffractogram']['q'].max(), 'value': [data['diffractogram']['q'].min(), data['diffractogram']['q'].max()], 'step': 0.5},
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# 'q2_default': {'min': data['diffractogram']['q2'].min(), 'max': data['diffractogram']['q2'].max(), 'value': [data['diffractogram']['q2'].min(), data['diffractogram']['q2'].max()], 'step': 0.5},
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# 'q4_default': {'min': data['diffractogram']['q4'].min(), 'max': data['diffractogram']['q4'].max(), 'value': [data['diffractogram']['q4'].min(), data['diffractogram']['q4'].max()], 'step': 0.5},
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# 'state': '2th'
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# }
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# }
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options['widgets'] = {
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'xlim': {
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'w': widgets.FloatRangeSlider(value=[data['diffractogram']['2th'].min(), data['diffractogram']['2th'].max()], min=data['diffractogram']['2th'].min(), max=data['diffractogram']['2th'].max(), step=0.5, layout=widgets.Layout(width='95%')),
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'2th_default': {'min': data['diffractogram']['2th'].min(), 'max': data['diffractogram']['2th'].max(), 'value': [data['diffractogram']['2th'].min(), data['diffractogram']['2th'].max()], 'step': 0.5},
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'2th_cuka_default': {'min': data['diffractogram']['2th_cuka'].min(), 'max': data['diffractogram']['2th_cuka'].max(), 'value': [data['diffractogram']['2th_cuka'].min(), data['diffractogram']['2th_cuka'].max()], 'step': 0.5},
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'2th_moka_default': {'min': data['diffractogram']['2th_moka'].min(), 'max': data['diffractogram']['2th_moka'].max(), 'value': [data['diffractogram']['2th_moka'].min(), data['diffractogram']['2th_moka'].max()], 'step': 0.5},
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'd_default': {'min': data['diffractogram']['d'].min(), 'max': data['diffractogram']['d'].max(), 'value': [data['diffractogram']['d'].min(), data['diffractogram']['d'].max()], 'step': 0.5},
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'1/d_default': {'min': data['diffractogram']['1/d'].min(), 'max': data['diffractogram']['1/d'].max(), 'value': [data['diffractogram']['1/d'].min(), data['diffractogram']['1/d'].max()], 'step': 0.5},
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'q_default': {'min': data['diffractogram']['q'].min(), 'max': data['diffractogram']['q'].max(), 'value': [data['diffractogram']['q'].min(), data['diffractogram']['q'].max()], 'step': 0.5},
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'q2_default': {'min': data['diffractogram']['q2'].min(), 'max': data['diffractogram']['q2'].max(), 'value': [data['diffractogram']['q2'].min(), data['diffractogram']['q2'].max()], 'step': 0.5},
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'q4_default': {'min': data['diffractogram']['q4'].min(), 'max': data['diffractogram']['q4'].max(), 'value': [data['diffractogram']['q4'].min(), data['diffractogram']['q4'].max()], 'step': 0.5},
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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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'2th_default': {'min': minmax['2th'][0], 'max': minmax['2th'][1], 'value': [minmax['2th'][0], minmax['2th'][1]], 'step': 0.5},
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'2th_cuka_default': {'min': minmax['2th_cuka'][0], 'max': minmax['2th_cuka'][1], 'value': [minmax['2th_cuka'][0], minmax['2th_cuka'][1]], 'step': 0.5},
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'2th_moka_default': {'min': minmax['2th_moka'][0], 'max': minmax['2th_moka'][1], 'value': [minmax['2th_moka'][0], minmax['2th_moka'][1]], 'step': 0.5},
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'd_default': {'min': minmax['d'][0], 'max': minmax['d'][1], 'value': [minmax['d'][0], minmax['d'][1]], 'step': 0.5},
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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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'state': '2th'
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}
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}
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