From 48ff1ebc141bbcb17b2e9e1e608f7241777aa908 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Fri, 11 Aug 2017 18:10:29 +0100
Subject: [PATCH] add logic to deal with reading in of files where the fitting
is split over the positive and negative regimes.
---
.../solvationcalculation/solvationmapgenerator.py | 7 ++++++-
1 file changed, 6 insertions(+), 1 deletion(-)
diff --git a/solventmapcreator/solvationcalculation/solvationmapgenerator.py b/solventmapcreator/solvationcalculation/solvationmapgenerator.py
index df17001..560ad9f 100644
--- a/solventmapcreator/solvationcalculation/solvationmapgenerator.py
+++ b/solventmapcreator/solvationcalculation/solvationmapgenerator.py
@@ -91,7 +91,12 @@ def parse_polynomial_data_file_extract_polynomial_coefficients(filename,
"""This parses a polynomial file and gets the coefficients for the given
polynomial order.
"""
- return parse_polynomial_data_file(filename)[polynomial_order]["coefficients"]
+ polynomial_information = parse_polynomial_data_file(filename)[polynomial_order]
+ if "positive" in polynomial_information.keys():
+ return {"positive":polynomial_information["positive"]["coefficients"],
+ "negative":polynomial_information["negative"]["coefficients"]}
+ else:
+ return polynomial_information["coefficients"]
def parse_polynomial_data_file(filename):
"""This parses a polynomial data file, and extracts the information
--
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