Changeset 5a289c for tests

Timestamp:

Nov 7, 2017, 7:34:54 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

0f9726

Parents:

645bed

git-author:

Frederik Heber <frederik.heber@…> (09/11/17 17:03:27)

git-committer:

Frederik Heber <frederik.heber@…> (11/07/17 07:34:54)

Message:

Readded step-world-time to StructuralOptimization.

• adapted ForceAnnealing and its Action accordingly, i.e. they receive the old time step as the current step.
• TESTFIX: needed to add "--step-world-time 1" to ForceAnnealing regression test, results then remained exactly the same.

File:

• tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) (3 diffs)

tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at

@@ -25 +25 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file -I --select-all-atoms --force-annealing --forces-file test.forces --steps 1], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -I --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
 
@@ -39 +39 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore])
 
@@ -52 +52 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])