Changeset 4538c0 for tests/GuiChecks/Fragmentation/StoreSaturatedFragment

Timestamp:

Dec 26, 2025, 9:40:14 PM (8 days ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.1, stable

Children:

f0234e

Parents:

47ebb2

git-author:

Frederik Heber <frederik.heber@…> (11/25/25 07:35:50)

git-committer:

Frederik Heber <frederik.heber@…> (12/26/25 21:40:14)

Message:

Recreated guicheck from regression tests.

File:

• tests/GuiChecks/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (modified) (1 diff)

tests/GuiChecks/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at

@@ -26 +26 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/StoreSaturatedFragment/pre/C6-0.Sheet.Aligned.xyz C6-0.Sheet.Aligned.xyz], 0)
 length="10.5"
-AT_CHECK([../../molecuilder --dry-run -i C6-0.Sheet.Aligned.xyz --add-empty-boundary .6,.6,5 --select-all-atoms --create-adjacency --create-shape --shape-type cube --stretch $length,$length,2 --translation 10,10,4 --shape-name testfragment --select-shape-by-name testfragment --clear-atom-selection --select-atoms-inside-volume --store-saturated-fragment BondFragment --DoSaturate 1 --output-types xyz --no-dry-run --store-session session-fragmentation-store-saturated-fragment.py --session-type python], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder --dry-run -i C6-0.Sheet.Aligned.xyz --add-empty-boundary .6,.6,5 --select-all-atoms --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency --create-shape --shape-type cube --stretch $length,$length,2 --translation 10,10,4 --shape-name testfragment --select-shape-by-name testfragment --clear-atom-selection --select-atoms-inside-volume --store-saturated-fragment BondFragment --DoSaturate 1 --output-types xyz --no-dry-run --store-session session-fragmentation-store-saturated-fragment.py --session-type python], 0, [ignore], [ignore])
 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-store-saturated-fragment.py >session-fragmentation-store-saturated-fragment_new.py], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilderguitest session-fragmentation-store-saturated-fragment_new.py], 0, [ignore], [ignore])