Changeset 9b0dcd for tests/regression/Potential/GeneratePotentials

Timestamp:

May 19, 2021, 7:06:29 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

20fc6f

Parents:

c98620

git-author:

Frederik Heber <frederik.heber@…> (05/19/21 19:03:24)

git-committer:

Frederik Heber <frederik.heber@…> (05/19/21 19:06:29)

Message:

Added potential-list argument to GeneratePotentialsAction.

• DOCU: Extended documentation on new option.
• TEST: Added a test case on this.

Location:

tests/regression/Potential/GeneratePotentials

Files:

• post/water_restricted.potentials (added)
• testsuite-potential-generate-potentials.at (modified) (1 diff)

tests/regression/Potential/GeneratePotentials/testsuite-potential-generate-potentials.at

@@ -32 +32 @@
 
 AT_CLEANUP
+
+AT_SETUP([Potential - generate potentials for water, restricted set])
+AT_KEYWORDS([potential parse-homologies generate-potentials water])
+
+file=water_homologies.dat
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder \
+        --parse-homologies $file \
+        --generate-potentials \
+                --fragment-charges 1 8 1 \
+                --potential-list constant harmonic_bond harmonic_angle \
+        --save-potentials water.potentials], 0, [stdout], [ignore])
+AT_CHECK([diff water.potentials ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/post/water_restricted.potentials], 0, [ignore], [ignore])
+
+AT_CLEANUP