From 6b2d47e28044971aa4b387d8d131ef30940d3b32 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Fri, 28 Jul 2017 09:49:03 +0100
Subject: [PATCH] update method to change x axis order for solvation maps, and
update axis labels for solvation curve plotting, based on changes to
Datapoint labels.
---
.../solvationcalculation/solvationplotinformation.py | 2 +-
.../test/polynomialanalysistest/polynomialplottingtest.py | 4 ++--
.../solvationcalculationtest/solvationmapgeneratortest.py | 4 ++--
.../solvationplotinformationtest.py | 6 +++---
4 files changed, 8 insertions(+), 8 deletions(-)
diff --git a/solventmapcreator/solvationcalculation/solvationplotinformation.py b/solventmapcreator/solvationcalculation/solvationplotinformation.py
index 9122ea9..0281a6e 100644
--- a/solventmapcreator/solvationcalculation/solvationplotinformation.py
+++ b/solventmapcreator/solvationcalculation/solvationplotinformation.py
@@ -37,7 +37,7 @@ def create_input_data_values(epsilon_i_list, epsilon_j_list, temperature, theta,
def get_axis_range(epsilon_i_list, epsilon_j_list):
"""This gets the range of the values in the x and y data.
"""
- return (epsilon_i_list.min(), epsilon_i_list.max(),
+ return (epsilon_i_list.max(), epsilon_i_list.min(),
epsilon_j_list.min(), epsilon_j_list.max())
def create_meshgrids(epsilon_i_list, epsilon_j_list):
diff --git a/solventmapcreator/test/polynomialanalysistest/polynomialplottingtest.py b/solventmapcreator/test/polynomialanalysistest/polynomialplottingtest.py
index 5b01f83..9c37b76 100644
--- a/solventmapcreator/test/polynomialanalysistest/polynomialplottingtest.py
+++ b/solventmapcreator/test/polynomialanalysistest/polynomialplottingtest.py
@@ -46,7 +46,7 @@ class PolynomialPlottingTestCase(unittest.TestCase):
'x_axis_range':[-15.4, 7.2000000000000002],
'x_data': np.array([[-0.1, -11.1, -14.1, -15.4, -2.4,
-4.3, -5.4, -9.1, 0.5, 1.2, 7.2]]),
- 'x_label': "ssip",
+ 'x_label': "SSIP Value",
'y_axis_range': [-38.635444, 0.918583],
'y_data': np.array([[0.9185830776018105, -26.013780093398356,
-34.8195308084233, -38.635444108544405,
@@ -54,7 +54,7 @@ class PolynomialPlottingTestCase(unittest.TestCase):
-9.315464914185585, -20.143787975013183,
0.6588682955012527, -0.4429837300591526,
-25.844114335864262]]),
- 'y_label': "/$kJmol^{-1}$"}
+ 'y_label': "Solvation Energy/$kJmol^{-1}$"}
actual_dict = polynomialplotting.parse_energies_create_plot_input_data("resources/water.xml", 4)
LOGGER.debug(actual_dict["x_data"].tolist())
LOGGER.debug(actual_dict["y_data"].tolist())
diff --git a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
index 931fccd..40ba555 100644
--- a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
+++ b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
@@ -43,7 +43,7 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
[-3.46086, -1.671915],
[-2.389432, 0.06058]]),
"x_label":"$\\beta$", "y_label":"$\\alpha$",
- "plot_axis_range":(0.0, 2.0, 0.0, 1.0),
+ "plot_axis_range":(2.0, 0.0, 0.0, 1.0),
"figure_label":"water_solv_map"}
actual_dict = solvationmapgenerator.create_plot_input_data_from_files(self.epsilon_i_list, self.epsilon_j_list,
"resources/watersolvent.xml", "water",
@@ -81,7 +81,7 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
[-3.004792, -1.250065],
[-2.004792, 0.454246]]),
"x_label":"x_label", "y_label":"y_label",
- "plot_axis_range":(0.0, 2.0, 0.0, 1.0)}
+ "plot_axis_range":(2.0, 0.0, 0.0, 1.0)}
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 7000a50..3e2ff03 100644
--- a/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py
+++ b/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py
@@ -37,7 +37,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase):
[-3.004792, -1.250065],
[-2.004792, 0.454246]]),
"x_label":"x_label", "y_label":"y_label",
- "plot_axis_range":(0.0, 2.0, 0.0, 1.0)}
+ "plot_axis_range":(2.0, 0.0, 0.0, 1.0)}
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():
@@ -51,7 +51,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase):
"""Test to see if expected dictionary is produced.
"""
expected_dict = {"x_label":"x_label", "y_label":"y_label",
- "plot_axis_range":(0.0, 2.0, 0.0, 1.0)}
+ "plot_axis_range":(2.0, 0.0, 0.0, 1.0)}
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():
@@ -74,7 +74,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase):
def test_get_axis_range(self):
"""Test to see if expected axis range is returned.
"""
- expected_range = (0.0, 2.0, 0.0, 1.0)
+ expected_range = (2.0, 0.0, 0.0, 1.0)
actual_range = solvationplotinformation.get_axis_range(self.epsilon_i_list, self.epsilon_j_list)
np.testing.assert_array_almost_equal(np.array(expected_range), np.array(actual_range))
def test_create_meshgrids(self):
--
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