Changeset 9a1e35c for tests

Timestamp:

May 8, 2017, 1:59:04 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_goodresults, ForceAnnealing_tocheck

Children:

9eed14

Parents:

ce254c

git-author:

Frederik Heber <heber@…> (03/22/17 15:42:35)

git-committer:

Frederik Heber <frederik.heber@…> (05/08/17 13:59:04)

Message:

Added RotateAroundBondAction.

• TESTS: added regression test.
• DOCU: added explanation to userguide.

Location:

tests

Files:

• Python/AllActions/options.dat (modified) (2 diffs)
• regression/Makefile.am (modified) (1 diff)
• regression/Molecules/RotateAroundBond/post/test-195-true.pdb (added)
• regression/Molecules/RotateAroundBond/post/test-90-true.pdb (added)
• regression/Molecules/RotateAroundBond/post/test-95-false.pdb (added)
• regression/Molecules/RotateAroundBond/pre/test.pdb (added)
• regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at (added)
• regression/Molecules/testsuite-molecules.at (modified) (1 diff)

tests/Python/AllActions/options.dat

@@ -33 +33 @@
 bond-degree     "1"
 bond-file       "bond.dat"
+bondside        "1"
 bond-table      "table.dat"
 calculate-bounding-box  ""
@@ -159 +160 @@
 repeat-box      "1 1 1"
 reset   1
+rotate-around-bond      "90."
 rotate-around-origin    "180."
 rotate-around-origin    "20."

tests/regression/Makefile.am

@@ -133 +133 @@
         $(srcdir)/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at \
         $(srcdir)/Molecules/Remove/testsuite-molecules-remove.at \
+        $(srcdir)/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at \
         $(srcdir)/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at \
         $(srcdir)/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at \

tests/regression/Molecules/testsuite-molecules.at

@@ -60 +60 @@
 m4_include([Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at])
 
+# rotate around one of its bond
+m4_include([Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at])
+
 # Rotate around origin
 m4_include([Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at])