From 119926e016392a72e5a9243c5e62e3a379586f30 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Wed, 11 Jul 2018 18:21:50 +0100
Subject: [PATCH] update plotting routines.
---
.../solvationplotinformation.py | 28 ++++++++++++++++---
.../solvationmapgeneratortest.py | 8 ++++--
.../solvationplotinformationtest.py | 27 ++++++++++++++----
3 files changed, 52 insertions(+), 11 deletions(-)
diff --git a/solventmapcreator/solvationcalculation/solvationplotinformation.py b/solventmapcreator/solvationcalculation/solvationplotinformation.py
index 557ae68..af7267b 100644
--- a/solventmapcreator/solvationcalculation/solvationplotinformation.py
+++ b/solventmapcreator/solvationcalculation/solvationplotinformation.py
@@ -18,15 +18,35 @@ def create_plot_input_data(epsilon_i_list, epsilon_j_list, temperature, theta, p
"""This creates a dictionary containing the input data and labels for plotting.
"""
input_data_values = create_input_data_values(epsilon_i_list, epsilon_j_list, temperature, theta, polynomial_coefficients)
- input_data_labels = create_input_data_labels(epsilon_i_list, epsilon_j_list, x_label, y_label)
+ input_data_labels = create_input_data_labels(input_data_values, x_label, y_label)
return {**input_data_values, **input_data_labels}
-def create_input_data_labels(epsilon_i_list, epsilon_j_list, x_label, y_label):
+def create_input_data_labels(input_data_values, x_label, y_label):
"""This creates a dictionary containing the labels with annotations.
"""
- axis_range = get_axis_range(epsilon_i_list, epsilon_j_list)
+ axis_range = get_axis_range(input_data_values["x_data"], input_data_values["y_data"])
+ line_lists = create_line_lists(axis_range)
+ level_min = int(np.floor(input_data_values["z_data"].min()))
+ if level_min%2 == 0:
+ level_min = level_min - 1
+ levels_list = range(level_min, int(np.ceil(input_data_values["z_data"].max()))+1,2)
return {"x_label":x_label, "y_label":y_label, "plot_axis_range":axis_range,
- "levels":[2*x -31 for x in range(32)]}
+ "levels":levels_list, **line_lists}
+
+def create_line_lists(axis_range):
+ """This creates the lists of values for horizontal and vertical lines.
+ """
+ x_range = int(np.abs(axis_range[0] - axis_range[1]))
+ y_range = int(np.abs(axis_range[2]- axis_range[3]))
+ if y_range <= 5:
+ h_lines = [x/4.0 for x in range(int(np.floor(axis_range[2])), 4 * y_range + 1)]
+ else:
+ h_lines = [x/2.0 for x in range(int(np.floor(axis_range[2])), 2 * y_range + 1)]
+ if x_range <= 5:
+ v_lines = [x/4.0 for x in range(int(np.floor(axis_range[0])), 4 * x_range + 1)]
+ else:
+ v_lines = [x/2.0 for x in range(int(np.floor(axis_range[0])), 2 * x_range + 1)]
+ return {"h_lines":h_lines, "v_lines":v_lines}
def create_input_data_values(epsilon_i_list, epsilon_j_list, temperature, theta, polynomial_coefficients):
"""This calculates the association energy matrix, and also generates the meshgrids ofthe x and y data.
diff --git a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
index 952beec..2190fb4 100644
--- a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
+++ b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
@@ -67,7 +67,9 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
"x_label":"$\\beta$", "y_label":"$\\alpha$",
"plot_axis_range":(2.0, 0.0, 0.0, 1.0),
"figure_label":"water_solv_map",
- "levels":[2*x -31.0 for x in range(32)]}
+ "levels":[-9, -7, -5],
+ "h_lines":[0., 0.25, 0.5, 0.75, 1.0],
+ "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]}
actual_dict = solvationmapgenerator.create_plot_input_data_from_files(self.epsilon_i_list, self.epsilon_j_list,
"resources/watersolvent.xml", "water",
"resources/expected_poly_fit.csv", 1)
@@ -105,7 +107,9 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
[-8.93648 , -8.759837]]),
"x_label":"x_label", "y_label":"y_label",
"plot_axis_range":(2.0, 0.0, 0.0, 1.0),
- "levels":[2*x -31.0 for x in range(32)]}
+ "levels":[-9, -7],
+ "h_lines":[0., 0.25, 0.5, 0.75, 1.0],
+ "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]}
actual_dict = solvationmapgenerator.create_plot_input_data(self.epsilon_i_list,
self.epsilon_j_list,
298.0, 1.0,
diff --git a/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py b/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py
index 90c9f39..b96e49d 100644
--- a/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py
+++ b/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py
@@ -38,13 +38,15 @@ class SolvationPlotInformationTestCase(unittest.TestCase):
[-8.93648 , -8.759837]]),
"x_label":"x_label", "y_label":"y_label",
"plot_axis_range":(2.0, 0.0, 0.0, 1.0),
- "levels":[2*x -31 for x in range(32)]}
+ "levels":[-9, -7],
+ "h_lines":[0., 0.25, 0.5, 0.75, 1.0],
+ "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]}
actual_dict = solvationplotinformation.create_plot_input_data(self.epsilon_i_list, self.epsilon_j_list, 298.0, 1.0, np.array([0.5, 1.0]), "x_label", "y_label")
self.assertListEqual(sorted(expected_dict.keys()), sorted(actual_dict.keys()))
for key in expected_dict.keys():
if key == "plot_axis_range":
np.testing.assert_array_almost_equal(np.array(expected_dict[key]), np.array(actual_dict[key]))
- elif "levels" == key:
+ elif "levels" == key or "_lines" in key:
np.testing.assert_array_equal(np.array(expected_dict[key]), np.array(actual_dict[key]))
elif "_data" in key:
np.testing.assert_array_almost_equal(expected_dict[key], actual_dict[key])
@@ -55,16 +57,31 @@ class SolvationPlotInformationTestCase(unittest.TestCase):
"""
expected_dict = {"x_label":"x_label", "y_label":"y_label",
"plot_axis_range":(2.0, 0.0, 0.0, 1.0),
- "levels":[2*x -31 for x in range(32)]}
- actual_dict = solvationplotinformation.create_input_data_labels(self.epsilon_i_list, self.epsilon_j_list, "x_label", "y_label")
+ "levels":[-9, -7],
+ "h_lines":[0., 0.25, 0.5, 0.75, 1.0],
+ "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]}
+ input_dict = {'x_data':np.array([[0, 0], [1, 1], [2, 2]]),
+ 'y_data':np.array([[0, 1], [0, 1], [0, 1]]),
+ 'z_data':np.array([[-7.396882, -8.217107],
+ [-8.217107, -8.573011],
+ [-8.93648 , -8.759837]])}
+ actual_dict = solvationplotinformation.create_input_data_labels(input_dict, "x_label", "y_label")
self.assertListEqual(sorted(expected_dict.keys()), sorted(actual_dict.keys()))
for key in expected_dict.keys():
if key == "plot_axis_range":
np.testing.assert_array_almost_equal(np.array(expected_dict[key]), np.array(actual_dict[key]))
- elif "levels" == key:
+ elif "levels" == key or "_lines" in key:
np.testing.assert_array_equal(np.array(expected_dict[key]), np.array(actual_dict[key]))
else:
self.assertEqual(expected_dict[key], actual_dict[key])
+ def test_create_line_lists(self):
+ """Test to se if expected values are returned.
+ """
+ expected_dict = {"h_lines":[0., 0.25, 0.5, 0.75, 1.0],
+ "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]}
+ actual_dict = solvationplotinformation.create_line_lists((2.0, 0.0, 0.0, 1.0))
+ for key in expected_dict.keys():
+ np.testing.assert_array_equal(np.array(expected_dict[key]), np.array(actual_dict[key]))
def test_create_input_data_values(self):
"""Test to see if expected dictionary is produced.
"""
--
GitLab