Re: [cctbxbb] [git/cctbx] master: Fix typo geobox (1ad3fe055)

Not sure if Gydo is seeing this but it may be outside his expertise. To me. it highlights a wrinkle in the code. The only reason for not shifting is so that the forcefields are consistent in the long range terms. I believe it could be avoided by moving the entire model such that the submodel is in the required position but the other atoms are in the correct relative position. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov On Thu, Dec 20, 2018 at 5:02 PM Pavel Afonine wrote:

Bad idea to hard-wire package name into lowest level code. Now imagine we need the same for afit, amber, quantumbio, rosetta, etc.. Are we going to have a page-long block of "if" statements. Please re-think and remove. For example, whether you want to shift it or not can be a parameter that you cast way level up in the context specific code.

Pavel

On 12/20/18 09:53, CCTBX commit wrote:

Repository : ssh://g18-sc-serv-04.diamond.ac.uk/cctbx On branch : master

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commit 1ad3fe05571162839e770c35ed032a7fc38a33b7 Author: Gydo van Zundert Date: Wed Dec 19 14:58:36 2018 -0500

Fix typo geobox

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1ad3fe05571162839e770c35ed032a7fc38a33b7 mmtbx/refinement/real_space/individual_sites.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/mmtbx/refinement/real_space/individual_sites.py b/mmtbx/refinement/real_space/individual_sites.py index c61e88b01..20f38a6b0 100644 --- a/mmtbx/refinement/real_space/individual_sites.py +++ b/mmtbx/refinement/real_space/individual_sites.py @@ -350,7 +350,7 @@ class box_refinement_manager(object):

# When using the Schrodinger force field, move the whole structure as the # selected atoms are environment aware. - if geobox.get_source() == 'SCHRODINGER': + if geo_box.get_source() == 'SCHRODINGER': geo_box.shift_cart(box.shift_cart)

rsr_simple_refiner = simple( @@ -377,7 +377,7 @@ class box_refinement_manager(object): iselection, sites_cart_refined) self.xray_structure.set_sites_cart(sites_cart_moving) self.sites_cart = self.xray_structure.sites_cart() - if geobox.get_source() == 'SCHRODINGER': + if geo_box.get_source() == 'SCHRODINGER': geo_box.shift_cart(shift_back) else: # NCS constraints are present # select on xrs, grm, ncs_groups

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