plotprofile 1.0.6

Plot reaction profiles with customizable curves and labels

plotProfile

Python code for quick plotting of professional looking reaction profiles with various customisation options available

Installation

Google Colab

Can be used with colab.ipynb without a local install

From pypi

Simplest installation

pip install plotprofile

Local installation

git clone [e-mail]:aligfellow/plotProfile.git
cd plotProfile
pip install .

[!WARNING] this may not respect the styles.json, if not:

git clone [e-mail]:aligfellow/plotProfile.git
cd plotProfile
python -m build
pip install dist/plotprofile*tar.gz

Python Usage examples

Use case for example:

from plotProfile import ReactionProfilePlotter

energy_sets = {
    "Pathway A": [0.00, -2.0, 10.2, 1.4, -1.5, 2.0, -7.2],
    "Pathway B": [None, -2.0, 6.2, 4.3, 5.8, 2.0],
    "Pathway C": [None, -2.0, -6.8,-6.8, None, -2.0],
    "diastereomer": [None, None, 12.2],
    "diastereomer2": [None, None, 9.8, 9.8]
}
annotations = {
    'Step 1': (0,3),
    'Step 2': (3,5),
    'Step 3': (5,6),
}

plotter = ReactionProfilePlotter(dashed=["Pathway C"])
plotter.plot(energy_sets, annotations=annotations, filename="../images/profile1")

Pass in annotations for labelling of the reaction profile:

• this is done in the plotting function rather than the class
• using dictionary with keys of labels and a tuple of the start and end x-indices
• allowing for multiple plots of the same style with different annotations

A variety of paremters can be tuned for the plotting, including:

• axes="box|y|x|both|None"
• curviness=0.42 - reduce for less curve and vice versa
• colors=["list","of","colors"]|cmap - specify colour list or colour map
• show_legend=Bool
• units="kj|kcal"
• energy="e|electronic|g|gibbs|h|enthalpy|s|entropy|"

For example:

plotter = ReactionProfilePlotter(style="presentation", dashed=["Pathway B"], point_type='bar', desaturate=False, colors='Blues_r', show_legend=False, curviness=0.5)
plotter.plot(energy_sets, filename="../images/profile2")

• Using style="presentation" which sets a larger figsize=(X,X), thicker lines, larger font size:

For example:

plotter = ReactionProfilePlotter(style="straight", figsize=(6,4), dashed=["Pathway C"], point_type='dot', annotation_color='black', axes='y', colors=['darkseagreen', 'slateblue', 'darksalmon', 'forestgreen', 'darkmagenta'], energy='electronic', units='kj')
plotter.plot(energy_sets,annotations=annotations, filename="../images/profile3", exclude_from_legend=["Pathway B"], include_keys=["Pathway A", "Pathway B", "Pathway C", "diastereomer"])

• Straight lines set in a style, which can also be done by passing in curviness=0
• Some parameters regarding the plotting data can be tuned in ReactionProfilePlotter.plot:
  • include_keys - only some of the energy_sets keys() included in the plot
  • exclude_from_legend - excluded one of the energy_sets key from the legend

• Point labels can be also added by passing point_labels to ReactionProfilePlotter.plot

from plotProfile import ReactionProfilePlotter

energy_sets = {
    "1": [-3.0, 12.5, 2.9, 0.0, 1.8, 10.5, 2.9]
}

annotations = {
    'Path 1': (0,3),
    'Path 2': (3,6),
}

point_labels = {
    "1": [None, "TS1", None, "0", None, "TS2"]
}

plotter = ReactionProfilePlotter(figsize=(4.5,4), axes='box', show_legend=False)
plotter.plot(energy_sets, annotations=annotations, point_labels=point_labels)

See examples/example.ipynb

Further details

[!IMPORTANT]

• Secondary curves can begin from after the 1st point, just need to have a None entry in the list of energies e.g. [None, 0.0, 1.0]
• Individual points can be placed if this is a list with only one energy value (e.g. uncluttered diastereomeric TS for example, see examples)
  • labels of theses are not added to the legend
  • these can even be placed as individual points between two indices with [None, 5.0, 5.0]
• Spacing of points on the profile can be altered by:
  • passing the same energy twice in a row, which will place the point halfway between the two x-indices, i.e. Pathway C point in examples, e.g. [0.0, 5.0, 5.0]
  • with an entry like [0.0, None, 1.0] which will have a line connecting indexes 0 and 2 of this list with the correct x-axis alignment
• data types can be:
  • dict, with labels for the legend
  • list of lists (no labelling of different profiles)
  • single list

CLI

[!NOTE] Currently untested - though this won't work for now

python -m plotProfile --input examples/input.json --labels --format png

To Do

[!TIP]

• label placement is primitive and could be improved
  • for now these can be tweaked with postprocessing
• check cli options

Configuration options

The behavior can be customized via styles.json or by passing parameters to ReactionProfilePlotter(). Here are all available options from styles.json:

{
    "default": {
      "figsize": [5,4.5],
      "point_type": "hollow",
      "curviness": 0.42,
      "desaturate": true,
      "desaturate_factor": 1.2,
      "dashed": [],
      "labels": true,
      "show_legend": true,
      "line_width": 2.5,
      "bar_width": 3.0,
      "marker_size": 6,
      "font_size": 10,
      "font_family": "Arial",
      "font_weight": "bold",
      "font_style": "normal",
      "axis_linewidth": 2.0,
      "buffer_factor": 0.025,
      "axes": "box",
      "colors": ["darkcyan", "maroon", "midnightblue", "darkmagenta", "darkgreen", "saddlebrown"],
      "segment_annotations": [],
      "arrow_color": "xkcd:dark grey",
      "annotation_color": "maroon",
      "annotation_size": 10,
      "energy": "G",
      "units": "kcal",
      "annotation_space": 0.1,
      "annotation_buffer": 0.0,
      "arrow_width": 1.5,
      "sig_figs": 1,
      "point_label_color": "black"
    },
    "presentation": {
      "figsize": [8, 5],
      "font_size": 14,
      "annotation_size": 14,
      "marker_size": 8,
      "line_width": 3.0,
      "bar_width": 3.5,
      "annotation_space": 0.12,
      "arrow_width": 2.5
    },
    "straight": {
      "curviness": 0.0
    }
  }