From 037ba924d26a62fb9d3337bf19c944a61746131a Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Thu, 10 Aug 2017 23:17:37 +0100
Subject: [PATCH] change to use new mmethod which can deal with dictionary.
---
solventmapcreator/solvationcalculation/solvationcalculator.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/solventmapcreator/solvationcalculation/solvationcalculator.py b/solventmapcreator/solvationcalculation/solvationcalculator.py
index e085aa9..fdebc4a 100644
--- a/solventmapcreator/solvationcalculation/solvationcalculator.py
+++ b/solventmapcreator/solvationcalculation/solvationcalculator.py
@@ -31,7 +31,7 @@ First term in expression. Derivation:
import logging
import numpy as np
-import numpy.polynomial.polynomial as poly
+import solventmapcreator.polynomialanalysis.polynomialvaluecalculator as polyvalcalc
logging.basicConfig()
LOGGER = logging.getLogger(__name__)
@@ -85,7 +85,7 @@ def calculate_solvation_energy(epsilon, polynomial_coefficients):
"""This calcultes the solvation energy for the given SSIP value, using the
polynomial coefficients given.
"""
- return poly.polyval(epsilon, polynomial_coefficients)
+ return polyvalcalc.calculate_polynomial_values(epsilon, polynomial_coefficients)
def calculate_association_constant(epsilon_i, epsilon_j, temperature):
--
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