Changeset aa8542 for molecuilder/src/unittests/bondgraphunittest.cpp

Timestamp:

Apr 26, 2010, 3:42:45 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

d1829c

Parents:

543ce4

Message:

BUGFIX: BondGraphUnitTest was not working.

Changes:

• atoms are now carbon, not hydrogen
• added covalent and van-der-Waals radii to element creation
• FIX: carbon now has Z = 2.
• added test case for NULL BondTable (i.e. from covalent radii)

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

File:

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

molecuilder/src/unittests/bondgraphunittest.cpp

@@ -19 +19 @@
 #include "bondgraph.hpp"
 #include "element.hpp"
+#include "log.hpp"
 #include "molecule.hpp"
 #include "periodentafel.hpp"
@@ -41 +42 @@
   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");
@@ -57 +62 @@
   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);
@@ -77 +82 @@
 
   // create a small file with table
+  dummyname = new string("dummy.dat");
   filename = new string("test.dat");
   ofstream test(filename->c_str());
@@ -91 +97 @@
   remove(filename->c_str());
   delete(filename);
+  delete(dummyname);
   delete(BG);
 
@@ -112 +119 @@
 /** UnitTest for BondGraphTest::ConstructBondGraph().
  */
-void BondGraphTest::ConstructGraphTest()
+void BondGraphTest::ConstructGraphFromTableTest()
 {
   atom *Walker = TestMolecule->start->next;
@@ -118 +125 @@
   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) );