Changeset c87d6e for tests/regression/Molecules/ForceAnnealing

Timestamp:

Apr 10, 2018, 6:43:12 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

9bb8c8

Parents:

6145577

git-author:

Frederik Heber <frederik.heber@…> (11/04/17 10:00:15)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:12)

Message:

ForceAnnealingAction's Undo removes trajectory item if it was added.

• before Undo would not truly undo the change to the trajectory. Now, we additionally store the trajectory size and may recogniye thereby whether we added a step or not. Note that stepping the world time does not add to the trajectory, as it uses the last present map element closest to the current time step.
• TESTFIX: XFAIL removed from Undo as it is now working. Extended Undo test to cover both cases (ForceAnnealing added new step and did not add new step).

Location:

tests/regression/Molecules/ForceAnnealing

Files:

• post/test-undo.conf (modified) (1 diff)
• post/test-undo2.conf (added)
• pre/test2.conf (added)
• testsuite-molecules-force-annealing.at (modified) (2 diffs)

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

@@ -31 +31 @@
 
 
-AT_SETUP([Molecules - Force Annealing with Undo])
+# here, we have only one step in the trajectories
+AT_SETUP([Molecules - Force Annealing with Undo I])
 AT_KEYWORDS([molecules force-annealing undo])
 
@@ -40 +41 @@
 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])
+
+AT_CLEANUP
+
+
+# here two steps are present already
+AT_SETUP([Molecules - Force Annealing with Undo II])
+AT_KEYWORDS([molecules force-annealing undo])
+
+file=test2.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test2.conf $file], 0)
+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 --set-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-undo2.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP