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

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"
@@ -21 +24 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
-#include "analysisbondsunittest.hpp"
 
 /********************************************** Test classes **************************************/
@@ -41 +43 @@
   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->Z = 1;
+  carbon->Valence = 4;
+  carbon->NoValenceOrbitals = 4;
   strcpy(carbon->name, "carbon");
   strcpy(carbon->symbol, "C");
@@ -58 +64 @@
   Walker = new atom();
   Walker->type = hydrogen;
-  Walker->node->Init(1., 0., 1. );
+  Walker->node->Init(1.5, 0., 1.5 );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
   Walker->type = hydrogen;
-  Walker->node->Init(0., 1., 1. );
+  Walker->node->Init(0., 1.5, 1.5 );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
   Walker->type = hydrogen;
-  Walker->node->Init(1., 1., 0. );
+  Walker->node->Init(1.5, 1.5, 0. );
   TestMolecule->AddAtom(Walker);
   Walker = new atom();
@@ -72 +78 @@
   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, 4 );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 5 );
 
   // create a small file with table
@@ -82 +92 @@
   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);
 };
 
@@ -100 +118 @@
 };
 
-/** UnitTest for AnalysisBondsTest::LoadBondLengthTable().
+/** UnitTest for GetMaxMinMeanBondCount().
  */
-void AnalysisBondsTest::BondsTest()
+void AnalysisBondsTest::GetMaxMinMeanBondCountTest()
 {
-  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 );
+  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 );
 
 };
+
+/** 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 **************************************/