document limits on parameter ranges for Hayter-Penfold structure factor (Trac #1152)

[pkienzle]

Setting the charge to 204 in the following parameter set breaks the Hayter_MSA model:

sasview_parameter_values:scale,False,1,0,inf
:background,False,0.001,-inf,inf
:sld,False,3.5,-inf,inf
:sld_solvent,False,6.3,-inf,inf
:radius,False,300,0,inf
:volfraction,False,0.2,0,0.74
:charge,False,204,0,250
:temperature,False,293,0,450
:concentration_salt,False,0.02,0,inf
:dielectconst,False,78,-inf,inf

The docs don't say anything about it.

Migrated from http://trac.sasview.org/ticket/1152

{
    "status": "closed",
    "changetime": "2019-03-28T09:15:45",
    "_ts": "2019-03-28 09:15:45.034571+00:00",
    "description": "Setting the charge to 204 in the following parameter set breaks the Hayter_MSA model:\n\n{{{\nsasview_parameter_values:scale,False,1,0,inf\n:background,False,0.001,-inf,inf\n:sld,False,3.5,-inf,inf\n:sld_solvent,False,6.3,-inf,inf\n:radius,False,300,0,inf\n:volfraction,False,0.2,0,0.74\n:charge,False,204,0,250\n:temperature,False,293,0,450\n:concentration_salt,False,0.02,0,inf\n:dielectconst,False,78,-inf,inf\n}}}\n\nThe docs don't say anything about it.",
    "reporter": "pkienzle",
    "cc": "",
    "resolution": "fixed",
    "workpackage": "SasView Bug Fixing",
    "time": "2018-08-03T19:33:59",
    "component": "SasView",
    "summary": "document limits on parameter ranges for Hayter-Penfold structure factor",
    "priority": "trivial",
    "keywords": "",
    "milestone": "SasView 4.3.0",
    "owner": "",
    "type": "defect"
}

[pkienzle]

Trac update at 2018/08/03 19:34:30: pkienzle commented:

Note that the default parameter range is limited to 200, so this isn't a problem in practice.

[RichardHeenan]

Trac update at 2018/08/06 09:17:58: richardh commented:

This ticket is perhaps really part of http://trac.sasview.org/ticket/859. 

The Hayter-Penfold rmsa S(Q) has a lot of "instabilities" which may be due to the physical limitations and/or numerical approximations used in generating it. Paul Butler and Richard had some discussions by email with Paul Fitzgerald in Sydney in Feb & March 2017 regarding issues he had seen. Jeff Penfold's view is that this S(Q) should not be pushed too far. For the record, an editied version of the email string is about to be included on http://trac.sasview.org/ticket/859

[smk78]

Trac update at 2019/03/28 09:15:33: smk78 commented:

The model docs for hayter_msa now include a specific note about the charge limits, and I have added comments to the source code that reference this ticket and ticket http://trac.sasview.org/ticket/859. The purpose of this ticket has therefore been met and I am closing it.

[smk78]

Trac update at 2019/03/28 09:15:45:

• smk78 changed resolution from "" to "fixed"
• smk78 changed status from "new" to "closed"