From fc7baaac7bdac93bbda22e978564906bd8677e18 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Thu, 6 Jul 2017 19:50:34 +0100
Subject: [PATCH] continued working on functions.
---
.../polynomialdataanalysis.py | 29 +++++++++++++++++--
1 file changed, 27 insertions(+), 2 deletions(-)
diff --git a/solventmapcreator/polynomialanalysis/polynomialdataanalysis.py b/solventmapcreator/polynomialanalysis/polynomialdataanalysis.py
index 5858d98..615a1fe 100644
--- a/solventmapcreator/polynomialanalysis/polynomialdataanalysis.py
+++ b/solventmapcreator/polynomialanalysis/polynomialdataanalysis.py
@@ -16,7 +16,6 @@ LOGGER = logging.getLogger(__name__)
LOGGER.setLevel(logging.WARN)
-
def get_total_by_fit_order(best_order_dict):
"""This returns a tuple containing the order, and also the number of
occurances where the corresponding order provided the best fit.
@@ -24,7 +23,33 @@ def get_total_by_fit_order(best_order_dict):
order_tuple = tuple(sorted(best_order_dict.keys()))
number_by_order = tuple([len(best_order_dict[order]) for order in order_tuple])
return (order_tuple, number_by_order)
-
+
+def extract_lists_by_order_of_alt_metric(solvent_id_list, solvent_ids_by_order):
+ """This returns a dictionary where the solvent IDs are sorted based on the
+ best order from the alternate metric.
+ """
+ solvent_id_alt_metric = {}
+ for order in solvent_ids_by_order.keys():
+ metric_ids_for_order = []
+ for solvent_id in solvent_id_list:
+ if solvent_id in solvent_ids_by_order[order]:
+ metric_ids_for_order.append(solvent_id)
+ solvent_id_alt_metric[order] = metric_ids_for_order
+ return solvent_id_alt_metric
+
+def get_solvent_id_by_order(best_order_dict):
+ """This gets the values from the best order dict and returns lists of
+ solvent IDs group by the order of the polynomial that gives the best fit.
+ """
+ solvent_ids_by_order = {}
+ for order in best_order_dict.keys():
+ solvent_ids_by_order[order] = get_solvent_id(best_order_dict[order])
+ return solvent_ids_by_order
+
+def get_solvent_id(order_info_list):
+ """This gets the values from the order info list about which solvents are in this set.
+ """
+ return [order_info_list[i][0] for i in range(len(order_info_list))]
def get_best_poly_fit_rmse(polynomial_dict_by_solvent_id):
"""This returns a dict with tuples containing the information.
--
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