Changes in sasmodels/models/hayter_msa.py [9947865:db1d9d5] in sasmodels
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sasmodels/models/hayter_msa.py
r9947865 rdb1d9d5 1 1 # Note: model title and parameter table are inserted automatically 2 2 r""" 3 Calculates the interparticle structure factor for a system of charged, 4 spheroidal, objects in a dielectric medium [1,2]. When combined with an 5 appropriate form factor $P(q)$, this allows for inclusion of the 6 interparticle interference effects due to screened Coulombic 3 Calculates the interparticle structure factor for a system of charged, 4 spheroidal, objects in a dielectric medium [1,2]. When combined with an 5 appropriate form factor $P(q)$, this allows for inclusion of the 6 interparticle interference effects due to screened Coulombic 7 7 repulsion between the charged particles. 8 8 9 9 .. note:: 10 10 11 This routine only works for charged particles! If the charge is set 12 to zero the routine may self-destruct! For uncharged particles use 11 This routine only works for charged particles! If the charge is set 12 to zero the routine may self-destruct! For uncharged particles use 13 13 the :ref:`hardsphere` $S(q)$ instead. The upper limit for the charge 14 14 is limited to 200e to avoid numerical instabilities. 15 15 16 16 .. note:: 17 17 18 Earlier versions of SasView did not incorporate the so-called 19 $\beta(q)$ ("beta") correction [3] for polydispersity and non-sphericity. 18 Earlier versions of SasView did not incorporate the so-called 19 $\beta(q)$ ("beta") correction [3] for polydispersity and non-sphericity. 20 20 This is only available in SasView versions 4.2.2 and higher. 21 21 22 22 The salt concentration is used to compute the ionic strength of the solution 23 which in turn is used to compute the Debye screening length. There is no 24 provision for entering the ionic strength directly. **At present the 25 counterions are assumed to be monovalent**, though it should be possible 26 to simulate the effect of multivalent counterions by increasing the salt 23 which in turn is used to compute the Debye screening length. There is no 24 provision for entering the ionic strength directly. **At present the 25 counterions are assumed to be monovalent**, though it should be possible 26 to simulate the effect of multivalent counterions by increasing the salt 27 27 concentration. 28 28 29 Over the range 0 - 100 C the dielectric constant $\kappa$ of water may be 30 approximated with a maximum deviation of 0.01 units by the empirical 29 Over the range 0 - 100 C the dielectric constant $\kappa$ of water may be 30 approximated with a maximum deviation of 0.01 units by the empirical 31 31 formula [4] 32 32 … … 34 34 35 35 \kappa = 87.740 - 0.40008 T + 9.398x10^{-4} T^2 - 1.410x10^{-6} T^3 36 36 37 37 where $T$ is the temperature in celsius. 38 38 … … 73 73 ---------------------------- 74 74 75 * **Author:** 76 * **Last Modified by:** 75 * **Author:** 76 * **Last Modified by:** 77 77 * **Last Reviewed by:** Steve King **Date:** March 28, 2019 78 78 * **Source added by :** Steve King **Date:** March 25, 2019 … … 101 101 [Hayter-Penfold RMSA charged sphere interparticle S(Q) structure factor] 102 102 Interparticle structure factor S(Q) for charged hard spheres. 103 This routine only works for charged particles! For uncharged particles 104 use the hardsphere S(q) instead. The "beta(q)" correction is available 103 This routine only works for charged particles! For uncharged particles 104 use the hardsphere S(q) instead. The "beta(q)" correction is available 105 105 in versions 4.2.2 and higher. 106 106 """ … … 110 110 # [ "name", "units", default, [lower, upper], "type", "description" ], 111 111 # 112 # NOTE: SMK, 28Mar19 The upper limit for charge is set to 200 to avoid instabilities noted by PK in 113 # Ticket #1152. Also see the thread in Ticket 859. The docs above also note that charge=0 will 112 # NOTE: SMK, 28Mar19 The upper limit for charge is set to 200 to avoid instabilities noted by PK in 113 # Ticket #1152. Also see the thread in Ticket 859. The docs above also note that charge=0 will 114 114 # cause problems, yet the default parameters allowed it! After discussions with PK I have 115 # changed it to (an arbitarily) small but non-zero value. But I haven't changed the low limit 115 # changed it to (an arbitarily) small but non-zero value. But I haven't changed the low limit 116 116 # in function random() below. 117 117 #
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