From 7ea18e168336d4801b513c721c889a0cac36f069 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Mon, 14 Aug 2017 09:41:34 +0100
Subject: [PATCH] updated solvationmapgenerator to also write out solvation map
values.
---
.../solvationmapgenerator.py | 11 +++++++++-
.../solvationmapgeneratortest.py | 22 +++++++++++++++++++
2 files changed, 32 insertions(+), 1 deletion(-)
diff --git a/solventmapcreator/solvationcalculation/solvationmapgenerator.py b/solventmapcreator/solvationcalculation/solvationmapgenerator.py
index 560ad9f..37a39ba 100644
--- a/solventmapcreator/solvationcalculation/solvationmapgenerator.py
+++ b/solventmapcreator/solvationcalculation/solvationmapgenerator.py
@@ -11,6 +11,7 @@ two SSIPs forthe x and y axes need to be supplied.
import logging
import resultsanalysis.resultsoutput.plottinginput as plottinginput
import solventmapcreator.io.polynomialdatareader as polynomialdatareader
+import solventmapcreator.io.solvationmapwriter as solvationmapwriter
import solventmapcreator.solvationcalculation.fractionaloccupancycalculator as fractionaloccupancycalculator
import solventmapcreator.solvationcalculation.solvationplotinformation as solvationplotinformation
@@ -30,13 +31,21 @@ def create_solvation_plot(epsilon_i_list, epsilon_j_list,
polynomial_order, **kwargs)
LOGGER.debug("Input data:")
LOGGER.debug(input_data)
- return plot_and_write_contour_map(input_data, **kwargs)
+ matrix_write_out = write_matrix_to_file(input_data["figure_label"] + '.csv',
+ epsilon_i_list, epsilon_j_list,
+ input_data["z_data"])
+ return plot_and_write_contour_map(input_data, **kwargs), matrix_write_out
def plot_and_write_contour_map(input_data, **kwargs):
"""This creates and plots a contour map wit the input given.
"""
return plottinginput.create_and_write_contour_plot(input_data, kwargs.get("fileformat", "eps"))
+def write_matrix_to_file(filename, x_values, y_values, solvation_matrix):
+ """This writes the matrix to file.
+ """
+ return solvationmapwriter.write_matrix_to_file(filename, x_values, y_values, solvation_matrix)
+
def create_plot_input_data_from_files(epsilon_i_list, epsilon_j_list,
solvent_filename, solvent_id,
polynomial_filename, polynomial_order, **kwargs):
diff --git a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
index e4795d7..0807e3a 100644
--- a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
+++ b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py
@@ -9,6 +9,7 @@ that assemble the data. The functions that write plots are not tested.
import logging
import unittest
+import os
import numpy as np
import solventmapcreator.solvationcalculation.solvationmapgenerator as solvationmapgenerator
@@ -34,6 +35,27 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
"""clean up after tests.
"""
del self.expected_data_by_solvent_id
+ del self.epsilon_i_list
+ del self.epsilon_j_list
+ if os.path.isfile("actualsimilmatrix.csv"):
+ os.remove("actualsimilmatrix.csv")
+ def test_write_matrix_to_file(self):
+ """
+ """
+ expected_file_name = "resources/similmatrix.csv"
+ actual_file_name = "actualsimilmatrix.csv"
+ simil_out_file = solvationmapgenerator.write_matrix_to_file(actual_file_name,
+ self.epsilon_i_list,
+ self.epsilon_j_list,
+ np.array([[-4.332289, -5.403718],
+ [-5.403718, -5.757629],
+ [-6.475146, -6.167992]]))
+ self.assertEqual(0, simil_out_file)
+ with open(expected_file_name, 'r') as exp_file:
+ exp_file_lines = exp_file.readlines()
+ with open(actual_file_name, 'r') as act_file:
+ act_file_lines = act_file.readlines()
+ self.assertListEqual(act_file_lines, exp_file_lines)
def test_create_plot_input_data_from_files(self):
"""Test to see if expected dictionary is produced.
"""
--
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