Changeset 075729 for molecuilder/tests

Timestamp:

Apr 27, 2010, 2:25:42 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

90c4460

Parents:

1561e2 (diff), 2bc713 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'Analysis_PairCorrelation' into StructureRefactoring

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/World.cpp
molecuilder/src/World.hpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/log.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/periodentafel.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/Makefile.am
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/unittests/gslvectorunittest.cpp
molecuilder/src/unittests/logunittest.cpp
molecuilder/src/unittests/tesselation_boundarytriangleunittest.hpp
molecuilder/src/vector.cpp
molecuilder/tests/Tesselations/defs.in

Conflicts have been many and too numerous to listen here, just the few general cases

• new molecule() replaced by World::getInstance().createMolecule()
• new atom() replaced by World::getInstance().createAtom() where appropriate.
• Some DoLog()s added interfered with changes to the message produced by Log() << Verbose(.) << ...
• DoLog() has been erroneously added to TestRunner.cpp as well, there cout is appropriate
• ...

Additionally, there was a bug in atom::clone(), sort was set to atom::nr of the atom to clone not of the clone itself. This caused a failure of the fragmentation.

This merge has been fully checked from a clean build directory with subsequent configure,make all install and make check.
It configures, compiles and runs all test cases and the test suite without errors.

Signed-off-by: Frederik Heber <heber@…>

Location:

molecuilder/tests

Files:

• Tesselations/1_2-dimethylbenzene/tecplot.phy (deleted)
• Tesselations/defs.in (modified) (1 diff)
• regression/Tesselation/3/post/NonConvexEnvelope.dat (modified) (2 diffs)
• regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified) (2 diffs)

molecuilder/tests/Tesselations/defs.in

@@ -26 +26 @@
         if $testdir_exists; then :; else
                 mkdir $testdir
-                CLEANUP="rm -rf $testdir; $CLEANUP"
+                CLEANUP="$CLEANUP; rmdir $testdir"
         fi
         cp  @srcdir@/$testdir/* $testdir/
         cd $testdir
         CLEANUP="rm -f stderr stdout diffstderr diffstdout; cd ..; $CLEANUP"
-        CLEANUP="rm -f *.conf*; $CLEANUP"
+        CLEANUP="rm -f *.conf*; rm -f NonConvexEnvelope*; rm -f ${testdir}.xyz; rm -f ${testdir}.dbond; $CLEANUP"
 fi
 

molecuilder/tests/regression/Tesselation/3/post/NonConvexEnvelope.dat

@@ -84 +84 @@
 30 36 39
 27 30 39
+27 30 39
+16 27 30
+16 18 30
+16 18 27
+18 27 33
+18 23 33
 6 7 24
 6 7 14
@@ -95 +101 @@
 5 7 11
 2 5 7
-27 30 39
-16 27 30
-16 18 30
-16 18 27
-18 27 33
-18 23 33
 36 38 39
 36 38 42

molecuilder/tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d

@@ -230 +230 @@
   2.58823 2.50762 1.23707       -2.87097 2.29272 -0.0233288     -4.04457 4.49292 -0.178529      1. 0. 0.
 1
+  2.58823 2.50762 1.23707       -2.87097 2.29272 -0.0233288     -4.04457 4.49292 -0.178529      1. 0. 0.
+1
+  1.15633 1.11082 0.326671      2.58823 2.50762 1.23707         -2.87097 2.29272 -0.0233288     1. 0. 0.
+1
+  1.15633 1.11082 0.326671      1.03283 1.01972 -2.14533        -2.87097 2.29272 -0.0233288     1. 0. 0.
+1
+  1.15633 1.11082 0.326671      1.03283 1.01972 -2.14533        2.58823 2.50762 1.23707         1. 0. 0.
+1
+  1.03283 1.01972 -2.14533      2.58823 2.50762 1.23707         5.11553 2.70122 -0.710229       1. 0. 0.
+1
+  1.03283 1.01972 -2.14533      3.62023 1.25552 -2.86813        5.11553 2.70122 -0.710229       1. 0. 0.
+1
   -0.759066 -0.265179 1.48487   -0.287266 -1.67078 2.48017      -3.66127 0.565021 1.57007       1. 0. 0.
 1
@@ -251 +263 @@
 1
   0.790434 -3.69418 1.29027     -1.52417 -3.64138 0.503471      -0.287266 -1.67078 2.48017      1. 0. 0.
-1
-  2.58823 2.50762 1.23707       -2.87097 2.29272 -0.0233288     -4.04457 4.49292 -0.178529      1. 0. 0.
-1
-  1.15633 1.11082 0.326671      2.58823 2.50762 1.23707         -2.87097 2.29272 -0.0233288     1. 0. 0.
-1
-  1.15633 1.11082 0.326671      1.03283 1.01972 -2.14533        -2.87097 2.29272 -0.0233288     1. 0. 0.
-1
-  1.15633 1.11082 0.326671      1.03283 1.01972 -2.14533        2.58823 2.50762 1.23707         1. 0. 0.
-1
-  1.03283 1.01972 -2.14533      2.58823 2.50762 1.23707         5.11553 2.70122 -0.710229       1. 0. 0.
-1
-  1.03283 1.01972 -2.14533      3.62023 1.25552 -2.86813        5.11553 2.70122 -0.710229       1. 0. 0.
 1
   -4.83487 2.76522 1.41487      -5.81017 4.57652 0.0304712      -4.04457 4.49292 -0.178529      1. 0. 0.