Changeset 1be100 for tests/regression/Graph

Timestamp:

Apr 23, 2021, 8:51:43 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

9171d8

Parents:

d951a5

git-author:

Frederik Heber <frederik.heber@…> (03/27/21 16:54:08)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:51:43)

Message:

FIX: Several small errors in Graph6Reader.

• off-by-one error with encoding starts at 63 (0), not 64.
• cur_byte needs to exist outside of scope of next_edge().
• need a mapping from edges_by_vertices in the subgraph (with indices from the subgraph vertices) to the edge index used in th degrees array to properly calculate the bond degrees.
• TESTS: Added a chemical space evaluator test case with 3 nodes.

File:

• tests/regression/Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at (modified) (1 diff)

tests/regression/Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at

@@ -26 +26 @@
 AT_CHECK([../../molecuilder \
         --parse-homologies $file \
-        --evaluate-chemical-space --graph6 'B`' --elements C C], 0, [stdout], [stderr])
+        --evaluate-chemical-space --graph6 'A`' --elements C C], 0, [stdout], [stderr])
 AT_CHECK([fgrep "2 nodes in the fragment graph." stdout], 0, [ignore], [ignore])
 AT_CHECK([fgrep "Added 3 graph degree combinations" stdout], 0, [ignore], [ignore])
-AT_CHECK([fgrep "The graph with degrees ( 1; ) has a total energy of -78.9805" stdout], 0, [ignore], [ignore])
-AT_CHECK([fgrep "The graph with degrees ( 2; ) has a total energy of -77.7951" stdout], 0, [ignore], [ignore])
-AT_CHECK([fgrep "The graph with degrees ( 3; ) has a total energy of -38.1564" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 1; ) has a total BOSSANOVA energy of -78.9805" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 2; ) has a total BOSSANOVA energy of -77.7951" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 3; ) has a total BOSSANOVA energy of -38.1564" stdout], 0, [ignore], [ignore])
 
 AT_CLEANUP
 
+AT_SETUP([Graph - evaluate chemical space II])
+AT_KEYWORDS([graph evaluate-chemical-space graph6])
+
+file=homologies.dat
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/ChemicalSpaceEvaluator/pre/homologies_CC.dat $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder \
+        --parse-homologies $file \
+        --evaluate-chemical-space --graph6 'BW' --elements C C C], 0, [stdout], [stderr])
+AT_CHECK([fgrep "3 nodes in the fragment graph." stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Added 9 graph degree combinations" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 1; 1; ) has a total BOSSANOVA energy of -117.884" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 1; 2; ) has a total BOSSANOVA energy of -116.699" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 1; 3; ) has a total BOSSANOVA energy of -77.0602" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 2; 1; ) has a total BOSSANOVA energy of -116.699" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 2; 2; ) has a total BOSSANOVA energy of -115.513" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 3; 1; ) has a total BOSSANOVA energy of -77.0602" stdout], 0, [ignore], [ignore])
+
+AT_CLEANUP