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Added numerical self consistent theory code, adapted from the work Paul Kienzle and Richard Sheridan in Refl1D
| def __init__( | ||
| self, | ||
| adsorbed_amount, | ||
| lattice_size, |
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lattice_size docstring missing
| self, | ||
| adsorbed_amount, | ||
| lattice_size, | ||
| polymerMW, |
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polymerMW docstring missing. (it's referred to as mn)?
| """ | ||
| Parameters | ||
| ---------- | ||
| Adsorbed Amount : Parameter or float |
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please order docstring in the same order that the parameters appear.
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| dist_model : function or None | ||
| The model used to turn the PDI paramter into a probability density function of chain lengths. | ||
| If none the SZdist model is used. |
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Where is this PDF specified?
| rough : float | ||
| the (gaussian) roughness between slabs in the slab approximation of the profile | ||
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| dist_model : function or None |
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What is dist_model, is it an rv_continuous, or a general callable? What is the call signature that the function should take?
| problems arise when the distribution gets too uniform, so if we find them, | ||
| default to an exact uniform calculation. | ||
| """ | ||
| from scipy.special import gammaln |
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This can be top level, doesn't need to be lazy import.
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| Shultz-Zimm is a "realistic" distribution for linear polymers. Numerical | ||
| problems arise when the distribution gets too uniform, so if we find them, | ||
| default to an exact uniform calculation. |
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Parameters for docstring, what is PDI, what is nn?
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What is the function supposed to return?
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| uniform = False | ||
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| if pdi == 1.0: |
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comparing floats for equality can be a recipe for mistakes.
| Uses a numerical self-consistent field profile.\ [#Cosgrove]_\ [#deVos]_\ [#Sheridan]_ | ||
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| **Parameters** | ||
| *chi* |
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Use numpydoc type formatting, e.g.
Parameters
-----------
Unless, this docstring is taken from refl1d, in which case leave as-is.
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| Using an OrderedDict because I want to prune keys FIFO | ||
| """ | ||
| from scipy.optimize.nonlin import NoConvergence |
Creates a parameter that can be used in binaryops when corefineing. For instance, could allow you to fix a slab (in a different objective) as equal to the thickness of the freeform profile.
scipy.integrate.simps is now scipy.integrate.simpson
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Added nSCFT, adapted from the work of Paul Kienzle (NIST) and Richard Sheridan.