Ignore:
Timestamp:
Dec 19, 2025, 11:29:38 PM (6 weeks ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.1, stable
Children:
25aa214
Parents:
29ba9a
git-author:
Frederik Heber <frederik.heber@…> (11/16/25 11:12:52)
git-committer:
Frederik Heber <frederik.heber@…> (12/19/25 23:29:38)
Message:

Actions relying on BondGraph fail if not bond table is loaded.

  • this is to ensure to not stumble over missing optimal bond lengths from the table, like with StretchBondAction.
  • TESTFIX: All regression tests that use these actions need to load the bond-table now.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at

    r29ba9a rd2be22  
    2525AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
    2626AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    27 AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency], 0, [stdout], [stderr])
     27AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency], 0, [stdout], [stderr])
    2828AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
    2929AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
    … …  
    3333AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
    3434AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    35 AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency], 0, [stdout], [stderr])
     35AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency], 0, [stdout], [stderr])
    3636AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
    3737AT_CHECK([fgrep "1" stdout], 0, [stdout], [ignore])
    … …  
    4646AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
    4747AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    48 AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency --undo], 0, [stdout], [stderr])
     48AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency --undo], 0, [stdout], [stderr])
    4949AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
    5050AT_CHECK([fgrep "CONECT" ethane.pdb], 1, [ignore], [ignore])
    … …  
    5353AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
    5454AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    55 AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency --undo], 0, [stdout], [stderr])
     55AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency --undo], 0, [stdout], [stderr])
    5656AT_CHECK([fgrep "CONECT" ethane.pdb], 1, [ignore], [ignore])
    5757
    … …  
    6565AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
    6666AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    67 AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency --undo --redo], 0, [stdout], [stderr])
     67AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency --undo --redo], 0, [stdout], [stderr])
    6868AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
    6969AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
    … …  
    7373AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
    7474AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    75 AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency --undo --redo], 0, [stdout], [stderr])
     75AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency --undo --redo], 0, [stdout], [stderr])
    7676AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
    7777AT_CHECK([fgrep "1" stdout], 0, [stdout], [ignore])
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