- Aug 11, 2017
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M.D. Driver authored
add logic to deal with reading in of files where the fitting is split over the positive and negative regimes.
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M.D. Driver authored
added finctionality to deal with the passing of floats as x_values to the function, so it mimics the numpy.polynomial.polynomial.polyval signature.
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- Aug 10, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
created script for evaluating the value based on the polynomial coefficients, including if different parts of the data are fitted with different coefficents.
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M.D. Driver authored
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M.D. Driver authored
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- Aug 09, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
added updates to the polynomial data format, so when fitting is done to the positive and negative regions separately, then this can be writtenout to file. Made changes to reader to maintain back compatability with current data representation.
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- Aug 08, 2017
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M.D. Driver authored
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M.D. Driver authored
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- Aug 04, 2017
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M.D. Driver authored
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- Aug 03, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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- Aug 02, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
added tests for methods that do not output graphs, and updated methods so expected output is produced.
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
update function used- should subtract the solvation energies because you lose this energy during interaction of the two SSIPs with each other, since these are defined as energy change going from "vapour" to solution.
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M.D. Driver authored
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M.D. Driver authored
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- Aug 01, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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- Jul 31, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
correct error in format of matrix required. It should be a condensed matrix rather than a triangular matrix, hence the initial inconsistency between the example distances in the clustering and those returned from the calculation. Unit tests have been updated to match the real results.
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M.D. Driver authored
created script with methods for calling the different clustering algorithms, and generated corresponding tests.
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- Jul 30, 2017
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M.D. Driver authored
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M.D. Driver authored
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