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make sure hbond restraints are read under a separate class #1015

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merged 13 commits into from
Sep 12, 2024
Merged

make sure hbond restraints are read under a separate class #1015

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a6946e8
Addresses issue #1008 about hbond restraint class
amjjbonvin Sep 11, 2024
009847b
Added hbond restraints to final distance restraint energy
amjjbonvin Sep 11, 2024
bf6d8e4
Added integration test
amjjbonvin Sep 11, 2024
e3549cb
Style correction
amjjbonvin Sep 11, 2024
18de6c7
Update integration_tests/test_restraints.py
amjjbonvin Sep 12, 2024
741f943
Update integration_tests/test_restraints.py
amjjbonvin Sep 12, 2024
d228538
Update integration_tests/test_restraints.py
amjjbonvin Sep 12, 2024
5ac8513
Update integration_tests/test_restraints.py
amjjbonvin Sep 12, 2024
2c08688
Update integration_tests/test_restraints.py
amjjbonvin Sep 12, 2024
4b95443
Update integration_tests/test_restraints.py
amjjbonvin Sep 12, 2024
8bc6009
Update integration_tests/test_restraints.py
amjjbonvin Sep 12, 2024
afca941
Update integration_tests/test_restraints.py
amjjbonvin Sep 12, 2024
1a4990a
Merge branch 'main' into hbonds
amjjbonvin Sep 12, 2024
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386 changes: 386 additions & 0 deletions integration_tests/golden_data/ambig.tbl
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Original file line number Diff line number Diff line change
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! ambig restraints set
!
assign ( resid 38 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 40 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 45 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 46 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 69 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 71 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 78 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 80 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 94 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 96 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 141 and segid A)
(
( resid 15 and segid B)
or
( resid 16 and segid B)
or
( resid 17 and segid B)
or
( resid 20 and segid B)
or
( resid 48 and segid B)
or
( resid 51 and segid B)
or
( resid 52 and segid B)
or
( resid 54 and segid B)
or
( resid 56 and segid B)
or
( resid 12 and segid B)
or
( resid 21 and segid B)
or
( resid 24 and segid B)
or
( resid 47 and segid B)
or
( resid 49 and segid B)
or
( resid 57 and segid B)
or
( resid 85 and segid B)
) 2.0 2.0 0.0
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