From 9deae2f5b825be62ede4ea21fc3c5dc72c3594bd Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Thu, 10 Aug 2017 22:10:11 +0100
Subject: [PATCH] update to use new polynomial calculation method.
---
.../polynomialcomparison.py | 10 ++++++---
.../polynomialcomparisontest.py | 22 ++++++++++++++++---
2 files changed, 26 insertions(+), 6 deletions(-)
diff --git a/solventmapcreator/polynomialanalysis/polynomialcomparison.py b/solventmapcreator/polynomialanalysis/polynomialcomparison.py
index ee9c0e5..57359d9 100644
--- a/solventmapcreator/polynomialanalysis/polynomialcomparison.py
+++ b/solventmapcreator/polynomialanalysis/polynomialcomparison.py
@@ -8,7 +8,7 @@ Script for the comparison of the polynomial fits of different solvents.
import logging
import numpy as np
-import numpy.polynomial.polynomial as poly
+import solventmapcreator.polynomialanalysis.polynomialvaluecalculator as polyvalcalc
import scipy.spatial.distance as sciptdist
logging.basicConfig()
@@ -128,10 +128,14 @@ def calculate_polynomial_values_from_dict(x_values, solvent_info_dict, polynomia
def get_polynomial_coefficients(solvent_info_dict, polynomial_order):
"""This returns the polynomial coefficients for the selected order.
"""
- return solvent_info_dict[polynomial_order]["coefficients"]
+ if "positive" in solvent_info_dict[polynomial_order].keys():
+ return {"positive":solvent_info_dict[polynomial_order]["positive"]["coefficients"],
+ "negative":solvent_info_dict[polynomial_order]["negative"]["coefficients"]}
+ else:
+ return solvent_info_dict[polynomial_order]["coefficients"]
def calculate_polynomial_values(x_values, polynomial_coefficients):
"""This returns the values for the given polynomial function coefficients.
"""
- return poly.polyval(x_values, polynomial_coefficients)
+ return polyvalcalc.calculate_polynomial_values(x_values, polynomial_coefficients)
diff --git a/solventmapcreator/test/polynomialanalysistest/polynomialcomparisontest.py b/solventmapcreator/test/polynomialanalysistest/polynomialcomparisontest.py
index 999d8fc..84fb2fa 100644
--- a/solventmapcreator/test/polynomialanalysistest/polynomialcomparisontest.py
+++ b/solventmapcreator/test/polynomialanalysistest/polynomialcomparisontest.py
@@ -22,20 +22,30 @@ class PolynomialComparisonTestCase(unittest.TestCase):
"""Set up before tests
"""
self.poly_data_by_solvent_id = {"poly_fit":{2:{"coefficients":np.array([0.0,
- 0.0, 1.0]),
+ 0.0, 1.0]),
"RMSE":0.0254303,
"order":2,
"covar":0.0008143}},
"poly_fit2":{2:{"coefficients":np.array([1.0,
- 0.0, 1.0]),
+ 0.0, 1.0]),
"RMSE":0.0354303,
"order":2,
"covar":0.0008143}},
"poly_fit3":{2:{"coefficients":np.array([0.0,
- 0.0, 2.0]),
+ 0.0, 2.0]),
"RMSE":0.0354303,
"order":2,
"covar":0.0008143}}}
+ self.poly_data2 = {"poly_fit":{2:{"positive":{"coefficients":np.array([0.0,
+ 0.0, 1.0]),
+ "RMSE":0.0254303,
+ "order":2,
+ "covar":0.0008143}},
+ "negative":{"coefficients":np.array([0.0,
+ 0.0, 1.0]),
+ "RMSE":0.0254303,
+ "order":2,
+ "covar":0.0008143}}}
self.x_values = np.array([-2.0, -1.0, 0.0, 1.0, 2.0])
self.poly_values_dict = {"poly_fit":np.array([4.0, 1.0, 0.0, 1.0, 4.0]),
"poly_fit2":np.array([5.0, 2.0, 1.0, 2.0, 5.0]),
@@ -166,6 +176,12 @@ class PolynomialComparisonTestCase(unittest.TestCase):
expected_coefficients = np.array([0.0, 0.0, 1.0])
actual_coefficients = polynomialcomparison.get_polynomial_coefficients(self.poly_data_by_solvent_id["poly_fit"], 2)
np.testing.assert_array_almost_equal(expected_coefficients, actual_coefficients)
+ expected_coefficient_dict = {"positive":np.array([0.0, 0.0, 1.0]),
+ "negative":np.array([0.0, 0.0, 1.0])}
+ actual_coefficent_dict = polynomialcomparison.get_polynomial_coefficients(self.poly_data2["poly_fit"], 2)
+ for key in expected_coefficient_dict.keys():
+ np.testing.assert_array_almost_equal(expected_coefficient_dict[key],
+ actual_coefficent_dict[key])
def test_calculate_polynomial_values(self):
"""Test to see if expected values are returned.
"""
--
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