Ticket #16152: sym-bug.cxc

File sym-bug.cxc, 1012 bytes (added by guillaume.gaullier@…, 12 months ago)

Added by email2trac

Line 
1# Fetch map and models
2open emdb:18049
3open 8q04
4open alphafold:A0A8A2F5Y7
5open alphafold:Q33BU5
6
7# Align AF models to PDB model, discard PDB model
8mmaker #3 to #2/a
9mmaker #4 to #2/c
10close #2
11
12# The two AF models become chain A and B in a combined model of the asymmetric unit
13combine #3,4
14close #3,4
15
16# Make sure this new asymmetric unit model fits the map
17fit #2 in #1
18
19# Apply D4 symmetry to the asymmetric unit
20hide #2 models
21view orient
22sym #2 D4 center cofr addMmcifAssembly true
23
24# Discard combination
25close #3
26
27# Save asymmetric unit as CIF
28save /tmp/d4-ASU-model.cif model #2
29
30# Re-open that file; it now has an assembly annotation, as expected
31open /tmp/d4-ASU-model.cif
32
33# Regenerate the assembly stored in the file
34sym #3 assembly 1
35
36# My expectation: the whole ASU (two chains) gets copied with the D4 symmetry
37# The actual result: there is no chain B in the generated assembly
38sel #4/a
39# 3800 residues selected
40sel #4/b
41# Nothing selected; why did chain B not get included in the asymmetric unit?