Changeset 40a87fa in sasmodels for sasmodels/models/squarewell.py
- Timestamp:
- Aug 8, 2016 11:24:11 AM (8 years ago)
- Branches:
- master, core_shell_microgels, costrafo411, magnetic_model, release_v0.94, release_v0.95, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
- Children:
- 2472141
- Parents:
- 2d65d51
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
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sasmodels/models/squarewell.py
r56b2687 r40a87fa 1 1 # Note: model title and parameter table are inserted automatically 2 2 r""" 3 This calculates the interparticle structure factor for a square well fluid spherical particles. The mean spherical 4 approximation (MSA) closure was used for this calculation, and is not the most appropriate closure for an attractive 5 interparticle potential. This solution has been compared to Monte Carlo simulations for a square well fluid, showing 6 this calculation to be limited in applicability to well depths |epsilon| < 1.5 kT and volume fractions |phi| < 0.08. 3 This calculates the interparticle structure factor for a square well fluid 4 spherical particles. The mean spherical approximation (MSA) closure was 5 used for this calculation, and is not the most appropriate closure for 6 an attractive interparticle potential. This solution has been compared 7 to Monte Carlo simulations for a square well fluid, showing this calculation 8 to be limited in applicability to well depths $\epsilon < 1.5$ kT and 9 volume fractions $\phi < 0.08$. 7 10 8 Positive well depths correspond to an attractive potential well. Negative well depths correspond to a potential 9 "shoulder", which may or may not be physically reasonable. The stickyhardsphere model may be a better choice in 11 Positive well depths correspond to an attractive potential well. Negative 12 well depths correspond to a potential "shoulder", which may or may not be 13 physically reasonable. The stickyhardsphere model may be a better choice in 10 14 some circumstances. Computed values may behave badly at extremely small $qR$. 11 15 12 The well width (|lambda| ) is defined as multiples of the particle diameter (2\*\ *R*\ ) 16 The well width $(\lambda)$ is defined as multiples of the particle diameter 17 $(2 R)$. 13 18 14 19 The interaction potential is: … … 29 34 used in the form factor $P(q)$ that this $S(q)$ is combined with. 30 35 31 For 2D data: The 2D scattering intensity is calculated in the same way as 1D, where the *q* vector is defined as 36 For 2D data: The 2D scattering intensity is calculated in the same way as 1D, 37 where the $q$ vector is defined as 32 38 33 39 .. math:: … … 130 136 # 131 137 tests = [ 132 [ {'scale': 1.0, 'background' : 0.0, 'radius_effective' : 50.0, 'volfraction' : 0.04,'welldepth' : 1.5, 'wellwidth' : 1.2, 133 'radius_effective_pd' : 0}, [0.001], [0.97665742]] 134 ] 138 [{'scale': 1.0, 'background' : 0.0, 'radius_effective' : 50.0, 139 'volfraction' : 0.04,'welldepth' : 1.5, 'wellwidth' : 1.2, 140 'radius_effective_pd' : 0}, 141 [0.001], [0.97665742]], 142 ] 135 143 # ADDED by: converting from sasview RKH ON: 16Mar2016 136 144
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