Changeset 06f141 for molecuilder/src/unittests/analysisbondsunittest.cpp

Timestamp:

May 18, 2010, 3:20:52 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

108d38

Parents:

7a6fd9

Message:

"-e <db path>" not necessary anymore.

Removed necessity of specifying path to databases (this was one check of molecuilder/test/testsuite.at which cannot be fulfilled anymore with boost::program_options)
For this to work a great number of small changes have been necessary:

class periodentafel:

• all .db files merged into const char * arrays in elements_db.cpp
• periodentafel rewritten:
  • each database has its own function and uses a istream: LoadElementsDatabase(), LoadValenceDatabase(), LoadOrbitalsDatabase(), LoadHBondAngleDatabase(), LoadHBondLengthsDatabase()
  • constructor periodentafel::LoadPeriodentafel() calls each function on the above const char * arrays
  • it is still possible to call LoadPeriodentafel with an external path.
• FindElement(), AskElement() and EnterElement return element * const instead of const element * (i.e. the contents of the pointer is const (the element) not the pointer itself which is very vexatious (i.e. FindElement() yields const element * which can subsequently not be used for RemoveElement(), ...)
• parsedElems is not needed anymore. Instead we operate on map elements directly
• new unittest periodentafelTest which is made friend of periodentafel to be able to access private loading functions directly

A number of unit tests had to be changed (all that create elements during setUp() which is now unnecessary)

• element creation removed: AnalysisCorrelationToPointUnitTest, AnalysisCorrelationToSurfaceUnitTest, AnalysisPairCorrelationUnitTest, CountBondsTest, LinkedCellTest, ParserUnitTest, AnalysisBondsTest, BondGraphTest, ListOfBondsTest
• adapted parsed bond table (carbon is no Z=6 not 2): AnalysisBondsTest, BondGraphTest

Some of the analysis_bonds function's signatures were changed in the process:

• have const element * instead of element *: MinMeanMaxBondDistanceBetweenElements(), CountHydrogenBridgeBonds()

Finally, the respective tests are removed from molecuilder/tests/testsuite.at.

File:

• molecuilder/src/unittests/analysisbondsunittest.cpp (modified) (2 diffs)

molecuilder/src/unittests/analysisbondsunittest.cpp

@@ -40 +40 @@
   atom *Walker = NULL;
 
-  // init private all pointers to zero
-  TestMolecule = NULL;
-  hydrogen = NULL;
-  tafel = NULL;
-
-  // construct element
-  hydrogen = new element;
-  hydrogen->Z = 1;
-  hydrogen->Valence = 1;
-  hydrogen->NoValenceOrbitals = 1;
-  strcpy(hydrogen->name, "hydrogen");
-  strcpy(hydrogen->symbol, "H");
-  carbon = new element;
-  carbon->Z = 2;
-  carbon->Valence = 4;
-  carbon->NoValenceOrbitals = 4;
-  strcpy(carbon->name, "carbon");
-  strcpy(carbon->symbol, "C");
-
-
-  // construct periodentafel
-  tafel = World::getInstance().getPeriode();
-  tafel->AddElement(hydrogen);
-  tafel->AddElement(carbon);
+  // get elements
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  carbon = World::getInstance().getPeriode()->FindElement(6);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  CPPUNIT_ASSERT(carbon != NULL && "could not find element carbon");
 
   // construct molecule (tetraeder of hydrogens)
   TestMolecule = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
   *Walker->node = Vector(1.5, 0., 1.5 );
   TestMolecule->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
   *Walker->node = Vector(0., 1.5, 1.5 );
   TestMolecule->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
   *Walker->node = Vector(1.5, 1.5, 0. );
   TestMolecule->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
   *Walker->node = Vector(0., 0., 0. );
   TestMolecule->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = carbon;
   *Walker->node = Vector(0.5, 0.5, 0.5 );
@@ -93 +80 @@
   // create a small file with table
   filename = new string("test.dat");
+  CPPUNIT_ASSERT(filename != NULL && "could not create string");
   ofstream test(filename->c_str());
-  test << ".\tH\tC\n";
-  test << "H\t1.\t1.2\n";
-  test << "C\t1.2\t1.5\n";
+  test << ".\tH\tHe\tLi\tBe\tB\tC\n";
+  test << "H\t1.\t1.\t1.\t1.\t1.\t1.2\n";
+  test << "He\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Li\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Be\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "B\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "C\t1.2\t1.\t1.\t1.\t1.\t1.5\n";
   test.close();
   BG = new BondGraph(true);
+  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
 
   CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(*filename) );
   CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
-  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,1) );
-  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(1,1) );
+  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
+  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
 
   BG->ConstructBondGraph(TestMolecule);