Changeset 38ac25 for tests

Timestamp:

Nov 7, 2017, 7:34:56 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

10b1ef

Parents:

0f9726

git-author:

Frederik Heber <frederik.heber@…> (08/03/17 10:47:26)

git-committer:

Frederik Heber <frederik.heber@…> (11/07/17 07:34:56)

Message:

FIX: ForceAnnealingAction's Undo is again working.

• AtomicInfo::setAtom() and SetAtomsFromAtomicInfo() now accept a time step. This allows to undo changes to the old state (where forces might have been passed to) and the current state (modified by time integration).
• TESTFIX: ForceAnnealing's undo test.conf was no longer valid since the additional time stepping is extracted (and the tests were changed already). I.e. the extra trajectory step is because of step-world-time and not because of force-annealing. Hence, it should not be undone here.

Location:

tests/regression/Molecules/ForceAnnealing

Files:

• post/test-undo.conf (modified) (1 diff)
• testsuite-molecules-force-annealing.at (modified) (1 diff)

tests/regression/Molecules/ForceAnnealing/post/test-undo.conf

@@ -82 +82 @@
 Ion_Type2_2     8.532785963     4.158586027     3.535886037     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 9
 Ion_Type2_3     7.283585982     3.275186040     3.535886037     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 10
+
+Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 0
+Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 1
+Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 2
+Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 3
+Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 4
+Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 5
+Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 6
+Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 7
+Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 8
+Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 9
+Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 10

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

@@ -33 +33 @@
 AT_SETUP([Molecules - Force Annealing with Undo])
 AT_KEYWORDS([molecules force-annealing undo])
-AT_XFAIL_IF([/bin/true])
 
 file=test.conf