Changeset d40189 for tests/GuiChecks

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

61cc0f

Parents:

cbbb6a

git-author:

Frederik Heber <frederik.heber@…> (04/28/19 22:01:20)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

OutputTemperature -> OutputEnergies, SaveTemperature -> SaveEnergies.

• added force and momentum calculation.
• TESTS: adapted test.ekin test file and integration/MolecularDynamics tests.
• DOCU: Adapted userguide for changed action.

Location:

tests/GuiChecks

Files:

• Makefile.am (modified) (1 diff)
• Molecules/SaveEnergies/testsuite-molecules-save-energies.at (moved) (moved from tests/GuiChecks/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at ) (1 diff)
• Molecules/testsuite-molecules.at (modified) (1 diff)

tests/GuiChecks/Makefile.am

@@ -188 +188 @@
         $(srcdir)/./Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at \
         $(srcdir)/./Molecules/Remove/testsuite-molecules-remove.at \
-        $(srcdir)/./Molecules/SaveTemperature/testsuite-molecules-save-temperature.at \
+        $(srcdir)/./Molecules/SaveEnergies/testsuite-molecules-save-energies.at \
         $(srcdir)/./Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at \
         $(srcdir)/./Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at \

tests/GuiChecks/Molecules/SaveEnergies/testsuite-molecules-save-energies.at

@@ -19 +19 @@
 
 AT_SETUP([Molecules - Storing temperature])
-AT_KEYWORDS([molecules save-temperature])
+AT_KEYWORDS([molecules save-energies])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveTemperature/pre/test.conf $file], 0)
-AT_CHECK([../../molecuilder --dry-run -i $file  --select-all-atoms --save-temperature test.ekin --no-dry-run --store-session session-molecules-save-temperature.py --session-type python], 0, [stdout], [stderr])
-AT_CHECK([grep -v "Command.*DryRun" session-molecules-save-temperature.py >session-molecules-save-temperature_new.py], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilderguitest session-molecules-save-temperature_new.py], 0, [stdout], [stderr])
-AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/tests/regression/Molecules/SaveTemperature/post/test.ekin], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveEnergies/pre/test.conf $file], 0)
+AT_CHECK([../../molecuilder --dry-run -i $file  --select-all-atoms --save-energies test.ekin --no-dry-run --store-session session-molecules-save-energies.py --session-type python], 0, [stdout], [stderr])
+AT_CHECK([grep -v "Command.*DryRun" session-molecules-save-energies.py >session-molecules-save-energies_new.py], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilderguitest session-molecules-save-energies_new.py], 0, [stdout], [stderr])
+AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/tests/regression/Molecules/SaveEnergies/post/test.ekin], 0, [ignore], [ignore])
 
 AT_CLEANUP

tests/GuiChecks/Molecules/testsuite-molecules.at

@@ -40 +40 @@
 
 # Storing temperature
-m4_include([Molecules/SaveTemperature/testsuite-molecules-save-temperature.at])
+m4_include([Molecules/SaveEnergies/testsuite-molecules-save-energies.at])
 
 # linear interpolation