Changeset d2be22 for tests/regression/Molecules/Remove

Timestamp:

Dec 19, 2025, 11:29:38 PM (4 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:

• tests/regression/Molecules/Remove/testsuite-molecules-remove.at (modified) (3 diffs)

tests/regression/Molecules/Remove/testsuite-molecules-remove.at

@@ -24 +24 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Remove/pre/water_box.pdb $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 2 --remove-molecule], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 2 --remove-molecule], 0, [ignore], [ignore])
 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Remove/post/id0_2_missing.pdb], 0, [ignore], [ignore])
 
@@ -36 +36 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Remove/pre/water_box.pdb $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 2 --remove-molecule --undo], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 2 --remove-molecule --undo], 0, [ignore], [ignore])
 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Remove/post/water_box.pdb], 0, [ignore], [ignore])
 
@@ -48 +48 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Remove/pre/water_box.pdb $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 2 --remove-molecule --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 2 --remove-molecule --undo --redo], 0, [ignore], [ignore])
 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Remove/post/id0_2_missing.pdb], 0, [ignore], [ignore])