From dcb53f7606372705beb85916686e249a4aa79ccf Mon Sep 17 00:00:00 2001 From: Ben Webb Date: Sat, 18 Nov 2023 15:54:15 -0800 Subject: [PATCH] Squashed 'modules/pmi/' changes from 0cc74fff49..9f3a41425c 9f3a41425c Fix markup git-subtree-dir: modules/pmi git-subtree-split: 9f3a41425cc550caa103aa364622638250723952 --- modules/pmi/pyext/src/restraints/saxs.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/modules/pmi/pyext/src/restraints/saxs.py b/modules/pmi/pyext/src/restraints/saxs.py index ab21593386..1f735599d0 100644 --- a/modules/pmi/pyext/src/restraints/saxs.py +++ b/modules/pmi/pyext/src/restraints/saxs.py @@ -45,13 +45,12 @@ def __init__(self, input_objects, saxs_datafile, weight=1.0, @param label Label for the restraint in outputs @param maxq Maximum q value that the restraint will be evaluated at. If set to 'standard' (the default), the following values will - be used: + be used (these values were eyeballed by comparing ALL_ATOM + calculated SAXS profiles to those calculated with the reduced + representations, so could be improved): - For ff_type = ALL_ATOMS: 0.5 - HEAVY_ATOMS: 0.4 - CA_ATOMS and RESIDUES: 0.15 - These values were eyeballed by comparing ALL_ATOM calculated - SAXS profiles to those calculated with the reduced - representations, so could be improved. """ # Get all hierarchies. hiers = IMP.pmi.tools.input_adaptor(input_objects,