[cctbxbb] [git/cctbx] master: Fix typo geobox (1ad3fe055)
Pavel Afonine
pafonine at lbl.gov
Thu Dec 20 17:01:45 PST 2018
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 <gydo.vanzundert at schrodinger.com>
> 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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