Changes in src/unittests/analysisbondsunittest.cpp [49e1ae:6056f1]

File:

• src/unittests/analysisbondsunittest.cpp (modified) (7 diffs)

src/unittests/analysisbondsunittest.cpp

@@ -14 +14 @@
 #include <iostream>
 #include <stdio.h>
-#include <cstring>
 
-#include "analysis_bonds.hpp"
-#include "analysisbondsunittest.hpp"
 #include "atom.hpp"
 #include "bond.hpp"
@@ -24 +21 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
+#include "analysisbondsunittest.hpp"
 
 /********************************************** Test classes **************************************/
@@ -43 +41 @@
   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 = 1;
-  carbon->Valence = 4;
-  carbon->NoValenceOrbitals = 4;
+  carbon->Z = 2;
   strcpy(carbon->name, "carbon");
   strcpy(carbon->symbol, "C");
@@ -64 +58 @@
   Walker = new atom();
   Walker->type = hydrogen;
-  Walker->node->Init(1.5, 0., 1.5 );
+  Walker->node->Init(1., 0., 1. );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
   Walker->type = hydrogen;
-  Walker->node->Init(0., 1.5, 1.5 );
+  Walker->node->Init(0., 1., 1. );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
   Walker->type = hydrogen;
-  Walker->node->Init(1.5, 1.5, 0. );
+  Walker->node->Init(1., 1., 0. );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
@@ -78 +72 @@
   Walker->node->Init(0., 0., 0. );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
-  Walker->type = carbon;
-  Walker->node->Init(0.5, 0.5, 0.5 );
-  TestMolecule->AddAtom(Walker);
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 5 );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
 
   // create a small file with table
@@ -92 +82 @@
   test << "H\t1.\t1.2\n";
   test << "C\t1.2\t1.5\n";
-  test.close();
   BG = new BondGraph(true);
-
-  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) );
-
-  BG->ConstructBondGraph(TestMolecule);
 };
 
@@ -118 +100 @@
 };
 
-/** UnitTest for GetMaxMinMeanBondCount().
+/** UnitTest for AnalysisBondsTest::LoadBondLengthTable().
  */
-void AnalysisBondsTest::GetMaxMinMeanBondCountTest()
+void AnalysisBondsTest::BondsTest()
 {
-  double Min = 20.; // check that initialization resets these arbitrary values
-  double Mean = 200.;
-  double Max = 1e-6;
-  GetMaxMinMeanBondCount(TestMolecule, Min, Mean, Max);
-  CPPUNIT_ASSERT_EQUAL( 1., Min );
-  CPPUNIT_ASSERT_EQUAL( 1.6, Mean );
-  CPPUNIT_ASSERT_EQUAL( 4., Max );
+  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( true , true );
 
 };
-
-/** UnitTest for MinMaxBondDistanceBetweenElements().
- */
-void AnalysisBondsTest::MinMeanMaxBondDistanceBetweenElementsTest()
-{
-  double Min = 20.; // check that initialization resets these arbitrary values
-  double Mean = 2e+6;
-  double Max = 1e-6;
-  double Min2 = 20.;
-  double Mean2 = 2e+6;
-  double Max2 = 1e-6;
-  const double maxbondlength = sqrt(1.*1. + 1.*1. + .5*.5);
-  const double minbondlength = sqrt(.5*.5 + .5*.5 + .5*.5);
-  const double meanbondlength = (minbondlength+3.*maxbondlength)/4.;
-  // check bond lengths C-H
-  MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, carbon, Min, Mean, Max);
-  CPPUNIT_ASSERT_EQUAL( minbondlength , Min );
-  CPPUNIT_ASSERT_EQUAL( meanbondlength , Mean );
-  CPPUNIT_ASSERT_EQUAL( maxbondlength , Max );
-
-  // check that elements are symmetric, i.e. C-H == H-C
-  MinMeanMaxBondDistanceBetweenElements(TestMolecule, carbon, hydrogen, Min2, Mean2, Max2);
-  CPPUNIT_ASSERT_EQUAL( Min , Min2 );
-  CPPUNIT_ASSERT_EQUAL( Mean , Mean2 );
-  CPPUNIT_ASSERT_EQUAL( Max , Max2 );
-
-  // check no bond case (no bonds H-H in system!)
-  MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, hydrogen, Min, Mean, Max);
-  CPPUNIT_ASSERT_EQUAL( 0. , Min );
-  CPPUNIT_ASSERT_EQUAL( 0. , Mean );
-  CPPUNIT_ASSERT_EQUAL( 0. , Max );
-};
-
 
 /********************************************** Main routine **************************************/