From dcae79d604150bca04de934f00030e736c6cded4 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Fri, 18 Aug 2017 18:37:56 +0100
Subject: [PATCH] update levels for solvent map.
---
.../solvationcalculation/solvationplotinformation.py | 2 +-
.../solvationcalculationtest/solvationmapgeneratortest.py | 4 ++--
.../solvationcalculationtest/solvationplotinformationtest.py | 4 ++--
3 files changed, 5 insertions(+), 5 deletions(-)
diff --git a/solventmapcreator/solvationcalculation/solvationplotinformation.py b/solventmapcreator/solvationcalculation/solvationplotinformation.py
index d09b9e3..640582e 100644
--- a/solventmapcreator/solvationcalculation/solvationplotinformation.py
+++ b/solventmapcreator/solvationcalculation/solvationplotinformation.py
@@ -26,7 +26,7 @@ def create_input_data_labels(epsilon_i_list, epsilon_j_list, x_label, y_label):
"""
axis_range = get_axis_range(epsilon_i_list, epsilon_j_list)
return {"x_label":x_label, "y_label":y_label, "plot_axis_range":axis_range,
- "levels":[2*x -30.0 for x in range(31)]}
+ "levels":[2*x -31.0 for x in range(32)]}
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 0807e3a..022be01 100644
--- a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
+++ b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
@@ -67,7 +67,7 @@ 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 -20.0 for x in range(21)]}
+ "levels":[2*x -31.0 for x in range(32)]}
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 +105,7 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
[-8.004792, -7.545754]]),
"x_label":"x_label", "y_label":"y_label",
"plot_axis_range":(2.0, 0.0, 0.0, 1.0),
- "levels":[2*x -20.0 for x in range(21)]}
+ "levels":[2*x -31.0 for x in range(32)]}
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 28300e4..60edfa1 100644
--- a/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py
+++ b/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py
@@ -38,7 +38,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase):
[-8.004792, -7.545754]]),
"x_label":"x_label", "y_label":"y_label",
"plot_axis_range":(2.0, 0.0, 0.0, 1.0),
- "levels":[2*x -20.0 for x in range(21)]}
+ "levels":[2*x -31.0 for x in range(32)]}
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():
@@ -53,7 +53,7 @@ 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 -20.0 for x in range(21)]}
+ "levels":[2*x -31.0 for x in range(32)]}
actual_dict = solvationplotinformation.create_input_data_labels(self.epsilon_i_list, self.epsilon_j_list, "x_label", "y_label")
self.assertListEqual(sorted(expected_dict.keys()), sorted(actual_dict.keys()))
for key in expected_dict.keys():
--
GitLab