# Changeset 5d23de2 in sasmodels

Ignore:
Timestamp:
Mar 13, 2017 12:05:27 AM (5 years ago)
Branches:
master, core_shell_microgels, costrafo411, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
Children:
3a45c2c, 9f12fbe
Parents:
4f9e288
Message:

Fold caveats from original IGOR documentation back into sasmodels
version as requested on sasmodels pull request 27 addressing ticket 843.
Also reformated refs and authorship section as per ticket #646

File:
1 edited

### Legend:

Unmodified
 r68f45cb ---------- This model is a trivial extension of the core_shell_sphere function to include *N* shells where the core is filled with solvent and the shells are interleaved with layers of solvent. For $N = 1$, this returns the same as the vesicle model, except for the normalisation, which here is to outermost volume. The shell thicknessess and SLD are constant for all shells as expected for a multilayer vesicle. This model is a trivial extension of the core_shell_sphere function where the core is filled with solvent and is surrounded by $N$ shells of material (such as lipids) interleaved with $N - 1$ layers of solvent. For $N = 1$, this returns the same as the vesicle model, except for the normalisation, which here is to outermost volume. The shell thicknesses and SLD are constant for all shells as expected for a multilayer vesicle. .. figure:: img/multi_shell_geometry.jpg $\rho_\text{solv}$ is the scattering length density of the solvent. The outer-most shell radius $R_N$ is used as the effective radius for $P(Q)$ when $P(Q) * S(Q)$ is applied. USAGE NOTES For mixed systems in which some vesicles have 1 shell, some have 2, etc., use polydispersity on $N$ to model the data.  For example, create a file such as *shell_dist.txt* containing the relative portion of each vesicle size:: * The outer-most shell radius $R_N$ is used as the effective radius for $P(Q)$ when $P(Q) * S(Q)$ is applied. calculations rather slow. * The number of shells is always rounded to an integer value as a non interger number of layers is not physical. * Thus Polydispersity should only be applied to number of shells **VERY CAREFULLY**.  A possible legitimate use would be for mixed systems in which some vesicles have 1 shell, some have 2, etc. A polydispersity on $N$ can be used to model the data by using the "array distriubtion" feature. First create a file such as *shell_dist.txt* containing the relative portion of each vesicle size:: 1 20 3  1 Turn on polydispersity and select an array distribution for the *n_shells* parameter.  Choose the above *shell_dist.txt* file, and the model will be computed with 80% 1-shell vesicles, 16% 2-shell vesicles and 4% 3-shell vesicles. Turn on polydispersity and select an array distribution for the *n_shells* parameter.  Choose the above *shell_dist.txt* file, and the model will be computed with 80% 1-shell vesicles, 16% 2-shell vesicles and 4% 3-shell vesicles. * This is a highly non-linear, highly oscillatory (especially around the q-values that correspond to the repeat distance of the layers), model function complicated by the fact that the number of water/shell pairs must physically be an integer value, although the optimization treats it as a floating point value. Thus it may be that the resolution interpolation is not sufficiently fine grained in certain cases. Please report any such occurences to the SasView team. Generally, for the best possible experience: * Start with the best possible guess * Using a priori knowledge, hold as many parameters fixed as possible * if N=1, tw (water thickness) must by definition be zero. Both N and tw should be fixed during fitting. * If N>1, use constraints to keep N > 1 * Because N only really moves in integer steps, it may get "stuck" if the optimizer step size is too small so care should be taken If you experience problems with this please contact the SasView team and let them know the issue preferably with example data and model which fail to converge. The 2D scattering intensity is the same as 1D, regardless of the orientation the :ref:magnetism documentation. This code is based on the form factor calculations implemented in the NIST Center for Neutron Research provided c-library (Kline, 2006). References ---------- B Cabane, *Small Angle Scattering Methods*, in *Surfactant Solutions: New Methods of Investigation*, Ch.2, Surfactant Science Series Vol. 22, Ed. R Zana and M Dekker, New York, (1987). .. [#] B Cabane, *Small Angle Scattering Methods*, in *Surfactant Solutions: New Methods of Investigation*, Ch.2, Surfactant Science Series Vol. 22, Ed. R Zana and M Dekker, New York, (1987). **Author:** NIST IGOR/DANSE **on:** pre 2010 Authorship and Verification ---------------------------- **Last Modified by:** Piotr Rozyczko **on:** Feb 24, 2016 **Last Reviewed by:** Paul Butler **on:** March 20, 2016 * **Author:** NIST IGOR/DANSE **Date:** pre 2010 * **Converted to sasmodels by:** Piotr Rozyczko **Date:** Feb 24, 2016 * **Last Modified by:** Paul Kienzle **Date:** Feb 7, 2017 * **Last Reviewed by:** Paul Butler **Date:** March 12, 2017 """