update to make use of validation of XML, and also rename of methods to make...
update to make use of validation of XML, and also rename of methods to make clear the existing functions operate on binding energies.
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- solventmapcreator/io/solvationenergyreader.py 10 additions, 11 deletionssolventmapcreator/io/solvationenergyreader.py
- solventmapcreator/io/solventxmlreader.py 13 additions, 16 deletionssolventmapcreator/io/solventxmlreader.py
- solventmapcreator/polynomialanalysis/polynomialplotting.py 18 additions, 16 deletionssolventmapcreator/polynomialanalysis/polynomialplotting.py
- solventmapcreator/test/iotest/solvationenergyreadertest.py 11 additions, 11 deletionssolventmapcreator/test/iotest/solvationenergyreadertest.py
- solventmapcreator/test/iotest/solventxmlreadertest.py 74 additions, 49 deletionssolventmapcreator/test/iotest/solventxmlreadertest.py
- solventmapcreator/test/polynomialanalysistest/polynomialplottingtest.py 11 additions, 11 deletions...tor/test/polynomialanalysistest/polynomialplottingtest.py
- solventmapcreator/test/resources/energyvaluestest.xml 4 additions, 2 deletionssolventmapcreator/test/resources/energyvaluestest.xml
- solventmapcreator/test/resources/water.xml 22 additions, 22 deletionssolventmapcreator/test/resources/water.xml
- solventmapcreator/test/resources/watersolvent.xml 31 additions, 17 deletionssolventmapcreator/test/resources/watersolvent.xml
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