From 9c256e291c571ca7c58cdd8865e0effcd2766fe2 Mon Sep 17 00:00:00 2001
From: Hannah Bruce Macdonald
 <43652597+hannahbrucemacdonald@users.noreply.github.com>
Date: Mon, 31 Aug 2020 10:33:54 +0100
Subject: [PATCH 1/2] Adding plot of BAR overlap

I'm not sure the input for the function is right -- maybe x and y should be passed in, rather than whole json
---
 covid_moonshot/analysis/fah_plotting.py | 27 +++++++++++++++++++++++++
 1 file changed, 27 insertions(+)

diff --git a/covid_moonshot/analysis/fah_plotting.py b/covid_moonshot/analysis/fah_plotting.py
index b1356ce9..938cce84 100644
--- a/covid_moonshot/analysis/fah_plotting.py
+++ b/covid_moonshot/analysis/fah_plotting.py
@@ -195,3 +195,30 @@ 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=''):
+    """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
+    
+    """
+    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")
+    plt.show()
+                           
+                           

From 1cba9f3433c47958e7e5ff40bfdc28ec8fd53396 Mon Sep 17 00:00:00 2001
From: Hannah Bruce Macdonald
 <43652597+hannahbrucemacdonald@users.noreply.github.com>
Date: Mon, 31 Aug 2020 10:36:40 +0100
Subject: [PATCH 2/2] Update fah_plotting.py

using _produce_plot
---
 covid_moonshot/analysis/fah_plotting.py | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/covid_moonshot/analysis/fah_plotting.py b/covid_moonshot/analysis/fah_plotting.py
index 938cce84..7cf18d1e 100644
--- a/covid_moonshot/analysis/fah_plotting.py
+++ b/covid_moonshot/analysis/fah_plotting.py
@@ -196,7 +196,7 @@ def plot_cumulative_distributions(results, minimum=None, maximum=5, cmap='PiYG',
     plt.title(title)
     _produce_plot(f"{filename}")
    
-def plot_bar_distributions(results, title=''):
+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'))
@@ -208,7 +208,8 @@ def plot_bar_distributions(results, title=''):
         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
@@ -219,6 +220,6 @@ def plot_bar_distributions(results, title=''):
 
     # 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")
-    plt.show()
+   _produce_plot(filename)