- Jul 07, 2017
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M.D. Driver authored
added more functions to do it from a higher level, and rename some input variables for greater clarity.
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M.D. Driver authored
creted methods for carrying out the comparison between the polynomial fits for different solvation energies from different solvents. this is using both the RMSD between the curves, and the Hausdorff distance.
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M.D. Driver authored
created script for plotting the information from the polynomial analysis for which order fitting is most suitable to use.
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M.D. Driver authored
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- Jul 06, 2017
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M.D. Driver authored
finished work on polynomialdataanalysis script, and implimented tests, leading to correction to some functions.
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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 05, 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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- Jul 03, 2017
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M.D. Driver authored
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M.D. Driver authored
created test suite, and created script for the reading in of information to a Datapoints object, with the arrays initialised.
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M.D. Driver authored
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- Jul 02, 2017
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M.D. Driver authored
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- Jun 28, 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
Repository for the generation of solvent maps and also the polynomials from given data, as well as provides methods for generation.
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