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 commit 1ad3fe05571162839e770c35ed032a7fc38a33b7 Author: Gydo van Zundert <[email protected]> Date: Wed Dec 19 14:58:36 2018 -0500 Fix typo geobox 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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