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Adding plot of BAR overlap #47

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Adding plot of BAR overlap #47

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9c256e2
Adding plot of BAR overlap
hannahbrucemacdonald Aug 31, 2020
1cba9f3
Update fah_plotting.py
hannahbrucemacdonald Aug 31, 2020
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28 changes: 28 additions & 0 deletions covid_moonshot/analysis/fah_plotting.py
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Original file line number Diff line number Diff line change
Expand Up @@ -195,3 +195,31 @@ def plot_cumulative_distributions(results, minimum=None, maximum=5, cmap='PiYG',
plt.ylabel('Cumulative $N$ ligands')
plt.title(title)
_produce_plot(f"{filename}")

def plot_bar_distributions(results, title='', filename='BARoverlap'):
"""Plots solvent BAR overlap against complex BAR overlap with marginal distribution

>>> results = json.load(open('analysis.json','r'))
>>> plot_bar_distributions(results, 'Sprint 3')

Parameters
----------
results : list(dict)
Contents of analysis.json
title : str, default=''
Title for plot
filename : str, default='BARoverlap'
Location to save fille
"""
import numpy as np
import seaborn as sns
sns.set(style="ticks")

x = [r['analysis']['solvent_phase']['free_energy']['bar_overlap'] for r in results]
y = [r['analysis']['complex_phase']['free_energy']['bar_overlap'] for r in results]

# BAR overlap has range of 0. to 1. so set limits to represent this
sns.jointplot(x, y,kind='scatter', color="#4CB391",xlim=(0.,1.),ylim=(0.,1.)).set_axis_labels(f"Solvent BAR overlap\n{title}", "Complex BAR overlap")
_produce_plot(filename)