Changeset d40189 for tests/regression

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/regression

Files:

• Makefile.am (modified) (1 diff)
• Molecules/SaveEnergies/post/test.ekin (added)
• Molecules/SaveEnergies/pre/test.conf (moved) (moved from tests/regression/Molecules/SaveTemperature/pre/test.conf )
• Molecules/SaveEnergies/testsuite-molecules-save-energies.at (moved) (moved from tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at ) (2 diffs)
• Molecules/SaveTemperature/post/test.ekin (deleted)
• Molecules/testsuite-molecules.at (modified) (1 diff)

tests/regression/Makefile.am

@@ -157 +157 @@
         $(srcdir)/Molecules/SaveBonds/testsuite-molecules-save-bonds.at \
         $(srcdir)/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at \
-        $(srcdir)/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at \
+        $(srcdir)/Molecules/SaveEnergies/testsuite-molecules-save-energies.at \
         $(srcdir)/Molecules/StretchBond/testsuite-molecules-stretch-bond.at \
         $(srcdir)/Molecules/StretchBond/testsuite-molecules-stretch-bond-cyclic_bond.at \

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

@@ -2 +2 @@
 #    MoleCuilder - creates and alters molecular systems
 #    Copyright (C) 2008-2012 University of Bonn
+#    Copyright (C) 2019 Frederik Heber
 #
 #    This program is free software: you can redistribute it and/or modify
@@ -16 +17 @@
 #    along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
-### Storing temperature
+### Storing energies
 
-AT_SETUP([Molecules - Storing temperature])
-AT_KEYWORDS([molecules save-temperature])
+AT_SETUP([Molecules - Storing energies])
+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 -i $file  --select-all-atoms --save-temperature test.ekin], 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 -i $file  --select-all-atoms --save-energies test.ekin], 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/regression/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