Changeset 25d9d9 for tests/regression/Domain

Timestamp:

Jun 12, 2016, 8:48:21 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_BoundInBox_CenterInBox_MoleculeActions

Parents:

996ef1

git-author:

Frederik Heber <heber@…> (06/11/16 16:43:54)

git-committer:

Frederik Heber <heber@…> (06/12/16 08:48:21)

Message:

FIX: CenterInBox and BoundInBox are actions acting on molecules, not world.

• just stumbled over this when realizing that center-in-box does not center all selected atoms within the box but each of the currently present molecules individually.
• this is also changed to act only on selected molecules.
• TEST: extended regression test to only test centering and bounding of some molecules (and not only all).
• TESTFIX: needed to change regression tests on all molecules to prepend action with select-all-molecules.
• Needed to renamed python action in boxmaker.py.in.
• DOCU: Corrected description in userguide.

Location:

tests/regression/Domain

Files:

• BoundInBox/post/test-only_first.conf (added)
• BoundInBox/post/test-only_second.conf (added)
• BoundInBox/testsuite-domain-bound-in-box-allmolecules.at (moved) (moved from tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at ) (6 diffs)
• BoundInBox/testsuite-domain-bound-in-box-somemolecules.at (added)
• CenterInBox/post/test-only_first.conf (added)
• CenterInBox/post/test-only_second.conf (added)
• CenterInBox/testsuite-domain-center-in-box-allmolecules.at (moved) (moved from tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at ) (6 diffs)
• CenterInBox/testsuite-domain-center-in-box-somemolecules.at (added)
• testsuite-domain.at (modified) (1 diff)

tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box-allmolecules.at

@@ -18 +18 @@
 ### bound atoms in defined domain
 
-AT_SETUP([Domain - bounding in domain])
+AT_SETUP([Domain - bounding in domain all molecules])
 AT_KEYWORDS([domain bound-in-box])
 
@@ -24 +24 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --bound-in-box], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-molecules --bound-in-box], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/post/test.conf], 0, [stdout], [stderr])
 
@@ -30 +30 @@
 
 
-AT_SETUP([Domain - bounding in domain with Undo])
+AT_SETUP([Domain - bounding in domain all molecules with Undo])
 AT_KEYWORDS([domain bound-in-box undo])
 
@@ -36 +36 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --bound-in-box --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-molecules --bound-in-box --undo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/post/test-undo.conf], 0, [stdout], [stderr])
 
@@ -42 +42 @@
 
 
-AT_SETUP([Domain - bounding in domain with Redo])
+AT_SETUP([Domain - bounding in domain all molecules with Redo])
 AT_KEYWORDS([domain bound-in-box redo])
 
@@ -48 +48 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --bound-in-box --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-molecules --bound-in-box --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/post/test.conf], 0, [stdout], [stderr])
 

tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box-allmolecules.at

@@ -18 +18 @@
 ### center atoms in defined domain
 
-AT_SETUP([Domain - setting and centering in domain])
+AT_SETUP([Domain - setting and centering in domain all molecules])
 AT_KEYWORDS([domain center-in-box])
 
@@ -24 +24 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-molecules -b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/post/test.conf], 0, [stdout], [stderr])
@@ -31 +31 @@
 
 
-AT_SETUP([Domain - setting and centering in domain with Undo])
+AT_SETUP([Domain - setting and centering in domain all molecules with Undo])
 AT_KEYWORDS([domain center-in-box undo])
 
@@ -37 +37 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -b "15, 0, 15, 0, 0, 15" --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-molecules -b "15, 0, 15, 0, 0, 15" --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/post/test-undo.conf], 0, [stdout], [stderr])
@@ -44 +44 @@
 
 
-AT_SETUP([Domain - setting and centering in domain with Redo])
+AT_SETUP([Domain - setting and centering in domain all molecules with Redo])
 AT_KEYWORDS([domain center-in-box redo])
 
@@ -50 +50 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -b "15, 0, 15, 0, 0, 15" --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-molecules -b "15, 0, 15, 0, 0, 15" --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/post/test.conf], 0, [stdout], [stderr])

tests/regression/Domain/testsuite-domain.at

@@ -22 +22 @@
 
 # bound atoms in defined domain
-m4_include([Domain/BoundInBox/testsuite-domain-bound-in-box.at])
+m4_include([Domain/BoundInBox/testsuite-domain-bound-in-box-allmolecules.at])
+m4_include([Domain/BoundInBox/testsuite-domain-bound-in-box-somemolecules.at])
 
 # center atoms in defined domain
-m4_include([Domain/CenterInBox/testsuite-domain-center-in-box.at])
+m4_include([Domain/CenterInBox/testsuite-domain-center-in-box-allmolecules.at])
+m4_include([Domain/CenterInBox/testsuite-domain-center-in-box-somemolecules.at])
 
 # center atoms with defined boundary