Changeset d1829c for molecuilder/src/unittests/bondgraphunittest.cpp

Timestamp:

Apr 26, 2010, 3:47:54 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

bb50e0

Parents:

d2390d (diff), aa8542 (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 'FixBondGraphUnitTest_hydrogencarbon' into Analysis_PairCorrelation

Conflicts:

molecuilder/src/molecule_graph.cpp

There have been conflicts due to LinkedNodes now being local in context LinkedCell.

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

File:

• molecuilder/src/unittests/bondgraphunittest.cpp (modified) (7 diffs)

molecuilder/src/unittests/bondgraphunittest.cpp

@@ -20 +20 @@
 #include "bondgraph.hpp"
 #include "element.hpp"
+#include "log.hpp"
 #include "molecule.hpp"
 #include "periodentafel.hpp"
@@ -42 +43 @@
   hydrogen = new element;
   hydrogen->Z = 1;
+  hydrogen->CovalentRadius = 0.23;
+  hydrogen->VanDerWaalsRadius = 1.09;
   strcpy(hydrogen->name, "hydrogen");
   strcpy(hydrogen->symbol, "H");
   carbon = new element;
-  carbon->Z = 1;
+  carbon->Z = 2;
+  carbon->CovalentRadius = 0.68;
+  carbon->VanDerWaalsRadius = 1.7;
   strcpy(carbon->name, "carbon");
   strcpy(carbon->symbol, "C");
@@ -58 +63 @@
   TestMolecule = new molecule(tafel);
   Walker = new atom();
-  Walker->type = hydrogen;
+  Walker->type = carbon;
   Walker->node->Init(1., 0., 1. );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
-  Walker->type = hydrogen;
+  Walker->type = carbon;
   Walker->node->Init(0., 1., 1. );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
-  Walker->type = hydrogen;
+  Walker->type = carbon;
   Walker->node->Init(1., 1., 0. );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
-  Walker->type = hydrogen;
+  Walker->type = carbon;
   Walker->node->Init(0., 0., 0. );
   TestMolecule->AddAtom(Walker);
@@ -78 +83 @@
 
   // create a small file with table
+  dummyname = new string("dummy.dat");
   filename = new string("test.dat");
   ofstream test(filename->c_str());
@@ -93 +99 @@
   remove(filename->c_str());
   delete(filename);
+  delete(dummyname);
   delete(BG);
 
@@ -114 +121 @@
 /** UnitTest for BondGraphTest::ConstructBondGraph().
  */
-void BondGraphTest::ConstructGraphTest()
+void BondGraphTest::ConstructGraphFromTableTest()
 {
   atom *Walker = TestMolecule->start->next;
@@ -120 +127 @@
   CPPUNIT_ASSERT( TestMolecule->end != Walker );
   CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(*filename) );
+  CPPUNIT_ASSERT_EQUAL( true , BG->ConstructBondGraph(TestMolecule) );
+  CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
+};
+
+/** UnitTest for BondGraphTest::ConstructBondGraph().
+ */
+void BondGraphTest::ConstructGraphFromCovalentRadiiTest()
+{
+  atom *Walker = TestMolecule->start->next;
+  atom *Runner = TestMolecule->end->previous;
+  CPPUNIT_ASSERT( TestMolecule->end != Walker );
+  CPPUNIT_ASSERT_EQUAL( false , BG->LoadBondLengthTable(*dummyname) );
   CPPUNIT_ASSERT_EQUAL( true , BG->ConstructBondGraph(TestMolecule) );
   CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );