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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.<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 12/20/18 09:53, CCTBX commit wrote:<br>
</div>
<blockquote type="cite"
cite="mid:20181220175623.139A1103889@g18-sc-serv-04.diamond.ac.uk">
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<tt>Repository : <a class="moz-txt-link-freetext" href="ssh://g18-sc-serv-04.diamond.ac.uk/cctbx">ssh://g18-sc-serv-04.diamond.ac.uk/cctbx</a><br>
On branch : master<br>
<br>
<hr><br>
<br>
commit 1ad3fe05571162839e770c35ed032a7fc38a33b7<br>
Author: Gydo van Zundert <a class="moz-txt-link-rfc2396E" href="mailto:gydo.vanzundert@schrodinger.com"><gydo.vanzundert@schrodinger.com></a><br>
Date: Wed Dec 19 14:58:36 2018 -0500<br>
<br>
Fix typo geobox<br>
<br>
<br>
<hr><br>
<br>
1ad3fe05571162839e770c35ed032a7fc38a33b7<br>
mmtbx/refinement/real_space/individual_sites.py | 4 ++--<br>
1 file changed, 2 insertions(+), 2 deletions(-)<br>
<br>
diff --git a/mmtbx/refinement/real_space/individual_sites.py
b/mmtbx/refinement/real_space/individual_sites.py<br>
index c61e88b01..20f38a6b0 100644<br>
<tt style="color:#800">---
a/mmtbx/refinement/real_space/individual_sites.py</tt><br>
<tt style="color:#008">+++
b/mmtbx/refinement/real_space/individual_sites.py</tt><br>
@@ -350,7 +350,7 @@ class box_refinement_manager(object):<br>
<br>
# When using the Schrodinger force field, move the whole
structure as the<br>
# selected atoms are environment aware.<br>
<tt style="color:#800">- if geobox.get_source() ==
'SCHRODINGER':</tt><br>
<tt style="color:#008">+ if geo_box.get_source() ==
'SCHRODINGER':</tt><br>
geo_box.shift_cart(box.shift_cart)<br>
<br>
rsr_simple_refiner = simple(<br>
@@ -377,7 +377,7 @@ class box_refinement_manager(object):<br>
iselection, sites_cart_refined)<br>
self.xray_structure.set_sites_cart(sites_cart_moving)<br>
self.sites_cart = self.xray_structure.sites_cart()<br>
<tt style="color:#800">- if geobox.get_source() ==
'SCHRODINGER':</tt><br>
<tt style="color:#008">+ if geo_box.get_source() ==
'SCHRODINGER':</tt><br>
geo_box.shift_cart(shift_back)<br>
else: # NCS constraints are present<br>
# select on xrs, grm, ncs_groups<br>
</tt>
<br>
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