started work on polynomial analysis.

solventmapcreator/polynomialanalysis/polynomialdataanalysis.py

+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+"""
+Script for analysing the polynomial fitting data.
+
+This will provide tools to analyse which order gives the best fit to the data.
+
+@author: mark
+"""
+
+import logging
+import numpy as np
+
+logging.basicConfig()
+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.
+    """
+    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 get_best_poly_fit_rmse(polynomial_dict_by_solvent_id):
+    """This returns a dict with tuples containing the information.
+    """
+    best_rmse_order_dict = {}
+    for solvent_id, polynomial_dict in polynomial_dict_by_solvent_id.items():
+        best_order, smallest_rmse = extract_best_poly_fit_rmse(polynomial_dict)
+        info_tuple = (solvent_id, smallest_rmse)
+        if best_order not in best_rmse_order_dict.keys():
+            best_rmse_order_dict[best_order] = [info_tuple]
+        else:
+            best_rmse_order_dict[best_order].append(info_tuple)
+    return best_rmse_order_dict
+
+def extract_best_poly_fit_rmse(polynomial_dict):
+    """This returns the order with the lowest value of RMSE,
+    and value of the RMSE.
+    """
+    best_order = None
+    smallest_rmse = None
+    for order, info in polynomial_dict.items():
+        if smallest_rmse == None:
+            smallest_rmse = info["RMSE"]
+            best_order = order
+        elif smallest_rmse > info["RMSE"]:
+            smallest_rmse = info["RMSE"]
+            best_order = order
+    return best_order, smallest_rmse
+
+def get_best_poly_fit_covar(polynomial_dict_by_solvent_id):
+    """This 
+    """
+    best_covar_order_dict = {}
+    for solvent_id, polynomial_dict in polynomial_dict_by_solvent_id.items():
+        best_order, smallest_covar = extract_best_poly_fit_covar(polynomial_dict)
+        info_tuple = (solvent_id, smallest_covar)
+        if best_order not in best_covar_order_dict.keys():
+            best_covar_order_dict[best_order] = [info_tuple]
+        else:
+            best_covar_order_dict[best_order].append(info_tuple)
+    return best_covar_order_dict
+
+def extract_best_poly_fit_covar(polynomial_dict):
+    """This returns the order with the lowest covariance, and the
+    value of covariance.
+    """
+    best_order = None
+    smallest_covar = None
+    for order, info in polynomial_dict.items():
+        if smallest_covar == None:
+            smallest_covar = info["covar"]
+            best_order = order
+        elif smallest_covar > info["covar"]:
+            smallest_covar = info["covar"]
+            best_order = order
+    return best_order, smallest_covar
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