Changeset 9346af

Timestamp:

Jul 17, 2017, 12:28:50 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults

Children:

bf87c2

Parents:

780f25

git-author:

Frederik Heber <frederik.heber@…> (07/17/17 12:17:22)

git-committer:

Frederik Heber <frederik.heber@…> (07/17/17 12:28:50)

Message:

TESTFIX: Convex Tesselation did not specify nonconvex-file which they have to.

Location:

tests/Tesselations/Convex

Files:

• 1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) (1 diff)
• 1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) (1 diff)
• 2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) (1 diff)
• N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) (1 diff)
• amylose/testsuite-amylose.at (modified) (1 diff)
• benzene/testsuite-benzene.at (modified) (1 diff)
• cholesterol/testsuite-cholesterol.at (modified) (1 diff)
• cycloheptane/testsuite-cycloheptane.at (modified) (1 diff)
• dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) (1 diff)
• glucose/testsuite-glucose.at (modified) (1 diff)
• heptan/testsuite-heptan.at (modified) (1 diff)
• isoleucine/testsuite-isoleucine.at (modified) (1 diff)
• neohexane/testsuite-neohexane.at (modified) (1 diff)
• proline/testsuite-proline.at (modified) (1 diff)
• putrescine/testsuite-putrescine.at (modified) (1 diff)
• tartaric_acid/testsuite-tartaric_acid.at (modified) (1 diff)

tests/Tesselations/Convex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at ¶

@@ -31 +31 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/amylose/testsuite-amylose.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/benzene/testsuite-benzene.at ¶

@@ -31 +31 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/cholesterol/testsuite-cholesterol.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/cycloheptane/testsuite-cycloheptane.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/glucose/testsuite-glucose.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/heptan/testsuite-heptan.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/isoleucine/testsuite-isoleucine.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/neohexane/testsuite-neohexane.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/proline/testsuite-proline.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/putrescine/testsuite-putrescine.at ¶

@@ -29 +29 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])

tests/Tesselations/Convex/tartaric_acid/testsuite-tartaric_acid.at ¶

@@ -31 +31 @@
 for RADIUS in  2.5 5 25; do
         output=ConvexEnvelope-${mol}-${RADIUS}.dat
-        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output], 0, [stdout], [stderr])
+        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
         AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])