Changes in tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at [0d97b4:2440ce]

File:

• tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) (4 diffs)

tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at ¶

@@ -18 +18 @@
 ### suspend in water with certain density
 
+AT_SETUP([Filling - suspend in water fails with rho=1])
+AT_KEYWORDS([filling suspend-in-water])
+
+file=test.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
+
+AT_CLEANUP
+
+AT_SETUP([Filling - suspend in water fails with just one molecule])
+AT_KEYWORDS([filling suspend-in-water])
+
+file=single_molecule.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
+AT_CHECK([grep "at least two molecules" stdout], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
+# rho must be on same side of 1 as the present density
+AT_SETUP([Filling - suspend in water fails with wrong rho])
+AT_KEYWORDS([filling suspend-in-water])
+
+file=test.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density .5], 5, [stdout], [stderr])
+AT_CHECK([grep "Desired and present molecular densities must both be either" stdout], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
 AT_SETUP([Filling - suspend in water])
 AT_XFAIL_IF([/bin/true])
@@ -23 +56 @@
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2.], 5, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
-
 
 AT_SETUP([Filling - suspend in water with Undo])
@@ -38 +70 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -v 3 --select-molecule-by-id 0 -u 1.3 --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
 
@@ -51 +83 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -v 3 --select-molecule-by-id 0 -u 1.3 --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])