diff --git a/solventmapcreator/io/polynomialdatareader.py b/solventmapcreator/io/polynomialdatareader.py
index f33d6ed3c81ac3c62846c25636245ea0e1c08eda..0e1bc96c00b99ca60da6fda098eed107652e69fd 100644
--- a/solventmapcreator/io/polynomialdatareader.py
+++ b/solventmapcreator/io/polynomialdatareader.py
@@ -58,8 +58,13 @@ def read_polynomial_data_line(line_list):
Order, RMSE, covariance, coefficients.
"""
order = int(line_list[0])
- RMSE = float(line_list[1])
- covariance = float(line_list[2])
- coefficients = np.array([float(x) for x in line_list[3:]])
- return {"order": order, "RMSE":RMSE, "covar":covariance,
- "coefficients":coefficients}
+ fit_range = line_list[1]
+ RMSE = float(line_list[2])
+ covariance = float(line_list[3])
+ coefficients = np.array([float(x) for x in line_list[4:]])
+ if fit_range == "All":
+ return {"order": order, "RMSE":RMSE, "covar":covariance,
+ "coefficients":coefficients}
+ else:
+ return {"order": order, "RMSE":RMSE, "covar":covariance,
+ "coefficients":coefficients, "fit_range":fit_range}
diff --git a/solventmapcreator/io/polynomialdatawriter.py b/solventmapcreator/io/polynomialdatawriter.py
index b690b6124ac2b57b15c5655086957c63378a619e..161d81040dec15ec54628329ad53a8815b9c16a6 100644
--- a/solventmapcreator/io/polynomialdatawriter.py
+++ b/solventmapcreator/io/polynomialdatawriter.py
@@ -13,6 +13,17 @@ logging.basicConfig()
LOGGER = logging.getLogger(__name__)
LOGGER.setLevel(logging.WARN)
+def write_poly_data_to_file_split_fit(datapoints, order_list, filename,
+ pos_subset_list, neg_subset_list):
+ """This calculates the polynomial information for fitting to the 2 sub sets
+ and writes to file.
+ """
+ poly_fit_data = generate_poly_fit_data_order_list_split_fit(datapoints,
+ order_list,
+ pos_subset_list,
+ neg_subset_list)
+ return write_poly_fit_data_to_file(poly_fit_data, filename, split_fit_range=True)
+
def write_poly_data_to_file(datapoints, order_list, filename):
"""This calculates the polynomial information, and then outputs the
information to file.
@@ -20,10 +31,21 @@ def write_poly_data_to_file(datapoints, order_list, filename):
poly_fit_data = generate_poly_fit_data_order_list(datapoints, order_list)
return write_poly_fit_data_to_file(poly_fit_data, filename)
-def write_poly_fit_data_to_file(poly_fit_data, filename):
+def write_poly_fit_data_to_file(poly_fit_data, filename, **kwargs):
"""This writes the information to file.
"""
- return resultswritertofile.write_poly_fit_information_to_file(poly_fit_data, filename)
+ return resultswritertofile.write_poly_fit_information_to_file(poly_fit_data, filename, split_fit_range=kwargs.get("split_fit_range", False))
+
+def generate_poly_fit_data_order_list_split_fit(datapoints, order_list, pos_subset_list, neg_subset_list):
+ """This generates the fit data for fitting to the positive and negative regions separately.
+ """
+ poly_fit_data = {}
+ for order in order_list:
+ poly_fit_data[order] = generate_polynomial_fit_data_positive_negative_separate_fit(datapoints,
+ order,
+ pos_subset_list,
+ neg_subset_list)
+ return poly_fit_data
def generate_poly_fit_data_order_list(datapoints, order_list):
"""This cretes the polynomial fit data for all the given polynomial orders
@@ -34,6 +56,21 @@ def generate_poly_fit_data_order_list(datapoints, order_list):
poly_fit_data[order] = generate_polynomial_fit_data(datapoints, order)
return poly_fit_data
+def generate_polynomial_fit_data_positive_negative_separate_fit(datapoints, order, pos_subset_list, neg_subset_list):
+ """This generates the fit for the positive and negative datapoints separately.
+ A dictionary containing the 2 fits are returned.
+ """
+ positive_fit = generate_polynomial_fit_data_subset(datapoints, order, pos_subset_list)
+ negative_fit = generate_polynomial_fit_data_subset(datapoints, order, neg_subset_list)
+ return {"positive":positive_fit, "negative":negative_fit}
+
+def generate_polynomial_fit_data_subset(datapoints, order, subset_list):
+ """This extracts the subset and then calculates the polynomial fit data.
+ """
+ datapoints_subset = datapoints.createDatapointsSubGroup(subset_list)
+ datapoints_subset.createDataArrays()
+ return generate_polynomial_fit_data(datapoints_subset, order)
+
def generate_polynomial_fit_data(datapoints, order):
"""This creates the polynomial fit data for the given order of polynomial
for the datapoints given.
diff --git a/solventmapcreator/test/iotest/polynomialdatareadertest.py b/solventmapcreator/test/iotest/polynomialdatareadertest.py
index aa201eb8ff9b197e2705bd7d84d0c9e7f2fcf78a..30c74750349f578f9a500bace033802123d4dff4 100644
--- a/solventmapcreator/test/iotest/polynomialdatareadertest.py
+++ b/solventmapcreator/test/iotest/polynomialdatareadertest.py
@@ -21,8 +21,8 @@ class PolynomialDataReaderTestCase(unittest.TestCase):
def setUp(self):
"""Set up for tests.
"""
- self.expected_list = [['Order', 'RMSE', 'Covariance', 'Coefficients'],
- ['1', '0.0154303', '0.0007143', '-0.0500000', '1.0714286']]
+ self.expected_list = [['Order','Fit Range', 'RMSE', 'Covariance', 'Coefficients'],
+ ['1', 'All', '0.0154303', '0.0007143', '-0.0500000', '1.0714286']]
self.expected_data_by_solvent_id = {"expected,poly,fit":{1:{"coefficients":np.array([-0.05,
1.07142857]),
"RMSE":0.015430334996209221,
diff --git a/solventmapcreator/test/iotest/polynomialdatawritertest.py b/solventmapcreator/test/iotest/polynomialdatawritertest.py
index 37c44a64701ca2ce6f8b3f618f125f2db5780a94..a94c3a6b48ba4f1e7ead3590980ddfe24978c83a 100644
--- a/solventmapcreator/test/iotest/polynomialdatawritertest.py
+++ b/solventmapcreator/test/iotest/polynomialdatawritertest.py
@@ -49,6 +49,12 @@ class PolynomialDataWriterTestCase(unittest.TestCase):
del self.expected_file_name
if os.path.isfile("actual_poly_fit.csv"):
os.remove("actual_poly_fit.csv")
+ if os.path.isfile("actual_poly_fit2.csv"):
+ os.remove("actual_poly_fit2.csv")
+ def test_write_poly_data_to_file_split_fit(self):
+ """Test to see if expected file is written out.
+ """
+
def test_write_poly_data_to_file(self):
"""Test to see if expected file is produced.
"""
@@ -73,6 +79,39 @@ class PolynomialDataWriterTestCase(unittest.TestCase):
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_generate_poly_fit_data_order_list_split_fit(self):
+ """Test to see if expected dictionary is returned.
+ """
+ expected_poly_dict = {1:{"positive":self.expected_polynomial_data[1],
+ "negative":self.expected_polynomial_data[1]}}
+ actual_poly_dict = polynomialdatawriter.generate_poly_fit_data_order_list_split_fit(self.datapoints,
+ [1], ['EXAMPLE1',
+ 'EXAMPLE2',
+ 'EXAMPLE3'],
+ ['EXAMPLE1',
+ 'EXAMPLE2',
+ 'EXAMPLE3'])
+ self.assertListEqual(sorted(expected_poly_dict.keys()), sorted(actual_poly_dict.keys()))
+ for poly_order in expected_poly_dict.keys():
+ expected_mix_dictionary = expected_poly_dict[poly_order]
+ actual_mix_dictionary = actual_poly_dict[poly_order]
+ self.assertListEqual(sorted(expected_mix_dictionary.keys()),
+ sorted(actual_mix_dictionary.keys()))
+ for key in expected_mix_dictionary.keys():
+ actual_dictionary = actual_mix_dictionary[key]
+ expected_dictionary = expected_mix_dictionary[key]
+ self.assertListEqual(sorted(expected_dictionary.keys()),
+ sorted(actual_dictionary.keys()))
+ for key in expected_dictionary.keys():
+ if key == "RMSE":
+ self.assertAlmostEqual(expected_dictionary[key],
+ actual_dictionary[key])
+ elif key == "order":
+ self.assertEqual(expected_dictionary[key],
+ actual_dictionary[key])
+ else:
+ np.testing.assert_array_almost_equal(expected_dictionary[key],
+ actual_dictionary[key])
def test_generate_poly_fit_data_order_list(self):
"""Test to see if expected dictionary is produced.
"""
@@ -88,6 +127,51 @@ class PolynomialDataWriterTestCase(unittest.TestCase):
self.assertEqual(expected_dictionary[key], actual_dictionary[key])
else:
np.testing.assert_array_almost_equal(expected_dictionary[key], actual_dictionary[key])
+ def test_generate_polynomial_fit_data_positive_negative_separate_fit(self):
+ """Test to see if expected dict is returned.
+ """
+ expected_mix_dictionary = {"positive":self.expected_polynomial_data[1],
+ "negative":self.expected_polynomial_data[1]}
+ actual_mix_dictionary = polynomialdatawriter.generate_polynomial_fit_data_positive_negative_separate_fit(self.datapoints,
+ 1, ['EXAMPLE1',
+ 'EXAMPLE2',
+ 'EXAMPLE3'],
+ ['EXAMPLE1',
+ 'EXAMPLE2',
+ 'EXAMPLE3'])
+ self.assertListEqual(sorted(expected_mix_dictionary.keys()),
+ sorted(actual_mix_dictionary.keys()))
+ for key in expected_mix_dictionary.keys():
+ actual_dictionary = actual_mix_dictionary[key]
+ expected_dictionary = expected_mix_dictionary[key]
+ self.assertListEqual(sorted(expected_dictionary.keys()),
+ sorted(actual_dictionary.keys()))
+ for key in expected_dictionary.keys():
+ if key == "RMSE":
+ self.assertAlmostEqual(expected_dictionary[key],
+ actual_dictionary[key])
+ elif key == "order":
+ self.assertEqual(expected_dictionary[key],
+ actual_dictionary[key])
+ else:
+ np.testing.assert_array_almost_equal(expected_dictionary[key],
+ actual_dictionary[key])
+ def test_generate_polynomial_fit_data_subset(self):
+ """Test to see if subset is fitted to and expected dict is returned.
+ """
+ expected_dictionary = self.expected_polynomial_data[1]
+ actual_dictionary = polynomialdatawriter.generate_polynomial_fit_data_subset(self.datapoints,
+ 1, ['EXAMPLE1',
+ 'EXAMPLE2',
+ 'EXAMPLE3'])
+ self.assertListEqual(sorted(expected_dictionary.keys()), sorted(actual_dictionary.keys()))
+ for key in expected_dictionary.keys():
+ if key == "RMSE":
+ self.assertAlmostEqual(expected_dictionary[key], actual_dictionary[key])
+ elif key == "order":
+ self.assertEqual(expected_dictionary[key], actual_dictionary[key])
+ else:
+ np.testing.assert_array_almost_equal(expected_dictionary[key], actual_dictionary[key])
def test_generate_polynomial_fit_data(self):
"""Test to see if expected dictionary is produced.
"""
diff --git a/solventmapcreator/test/resources/expected_poly_fit.csv b/solventmapcreator/test/resources/expected_poly_fit.csv
index 6a37847194a114b7a1ce3ea25156b299a4cddf83..7dade0215094f9d975604b171147262a1bc1c83f 100644
--- a/solventmapcreator/test/resources/expected_poly_fit.csv
+++ b/solventmapcreator/test/resources/expected_poly_fit.csv
@@ -1,2 +1,2 @@
-Order RMSE Covariance Coefficients
-1 0.0154303 0.0007143 -0.0500000 1.0714286
+Order Fit Range RMSE Covariance Coefficients
+1 All 0.0154303 0.0007143 -0.0500000 1.0714286
diff --git a/solventmapcreator/test/resources/water_poly_fit.csv b/solventmapcreator/test/resources/water_poly_fit.csv
index 0342fd8575a940e3f3ea75fd0cc8d82a911a87fa..828ee4dbfaab0ee3c122b80b24a71c225732a0fa 100644
--- a/solventmapcreator/test/resources/water_poly_fit.csv
+++ b/solventmapcreator/test/resources/water_poly_fit.csv
@@ -1,3 +1,3 @@
-Order RMSE Covariance Coefficients
-2 4.0483148 180.2773802 -3.5005663 -0.7862852 -0.2194883
-4 0.3415296 1.2830673 0.5181064 0.2546154 -0.3766517 -0.0206377 -0.0003760
+Order Fit Range RMSE Covariance Coefficients
+2 All 4.0483148 180.2773802 -3.5005663 -0.7862852 -0.2194883
+4 All 0.3415296 1.2830673 0.5181064 0.2546154 -0.3766517 -0.0206377 -0.0003760
diff --git a/solventmapcreator/test/resources/water_poly_fit_subset.csv b/solventmapcreator/test/resources/water_poly_fit_subset.csv
index bd92d5594757a70f1d82eb20a4f31f37bf1a2db7..e5b49042b960fbd86f2a1c12d498cf28bc9ed459 100644
--- a/solventmapcreator/test/resources/water_poly_fit_subset.csv
+++ b/solventmapcreator/test/resources/water_poly_fit_subset.csv
@@ -1,3 +1,3 @@
-Order RMSE Covariance Coefficients
-2 0.0188857 0.0017833 6.3245323 2.8927088 -0.0017566
-4 0.0000000 5.0388427 2.2906276 -0.0985583 -0.0064807 -0.0001546
+Order Fit Range RMSE Covariance Coefficients
+2 All 0.0188857 0.0017833 6.3245323 2.8927088 -0.0017566
+4 All 0.0000000 5.0388427 2.2906276 -0.0985583 -0.0064807 -0.0001546