Changeset 06f141 for molecuilder/src/unittests/CountBondsUnitTest.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/CountBondsUnitTest.cpp (modified) (6 diffs)

molecuilder/src/unittests/CountBondsUnitTest.cpp

@@ -16 +16 @@
 #include <stdio.h>
 #include <cstring>
+
+#include "Helpers/Assert.hpp"
 
 #include "analysis_bonds.hpp"
@@ -40 +42 @@
 {
   atom *Walker = NULL;
-  BG = NULL;
-  filename = NULL;
-
-  // init private all pointers to zero
-  molecules = NULL;
-  TestMolecule1 = NULL;
-  TestMolecule2 = NULL;
-  hydrogen = NULL;
-  oxygen = NULL;
-  tafel = NULL;
 
   // construct element
-  hydrogen = new element;
-  hydrogen->Z = 1;
-  hydrogen->CovalentRadius = 0.23;
-  strcpy(hydrogen->name, "hydrogen");
-  strcpy(hydrogen->symbol, "H");
-  oxygen = new element;
-  oxygen->Z = 8;
-  oxygen->CovalentRadius = 0.68;
-  strcpy(oxygen->name, "oxygen");
-  strcpy(oxygen->symbol, "O");
-
-  // construct periodentafel
-  tafel = World::getInstance().getPeriode();
-  tafel->AddElement(hydrogen);
-  tafel->AddElement(oxygen);
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  oxygen = World::getInstance().getPeriode()->FindElement(8);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  CPPUNIT_ASSERT(oxygen != NULL && "could not find element oxygen");
 
   // construct molecule (water molecule)
   TestMolecule1 = World::getInstance().createMolecule();
-  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(TestMolecule1 != NULL && "could not create first molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
   *Walker->node = Vector(-0.2418, 0.9350, 0. );
   TestMolecule1->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
   *Walker->node = Vector(0.9658, 0., 0. );
   TestMolecule1->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = oxygen;
   *Walker->node = Vector(0., 0., 0. );
@@ -84 +69 @@
 
   TestMolecule2 = World::getInstance().createMolecule();
-  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(TestMolecule2 != NULL && "could not create second molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
   *Walker->node = Vector(-0.2418, 0.9350, 0. );
   TestMolecule2->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
   *Walker->node = Vector(0.9658, 0., 0. );
   TestMolecule2->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = oxygen;
   *Walker->node = Vector(0., 0., 0. );
@@ -98 +87 @@
 
   molecules = World::getInstance().getMolecules();
+  CPPUNIT_ASSERT(molecules != NULL && "could not obtain list of molecules");
   molecules->insert(TestMolecule1);
   molecules->insert(TestMolecule2);
@@ -111 +101 @@
   // create a small file with table
   BG = new BondGraph(true);
+  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
 
   // construct bond graphs
@@ -158 +149 @@
 {
   double *mirror = new double[3];
+  CPPUNIT_ASSERT(mirror != NULL && "could not create array of doubles");
   for (int i=0;i<3;i++)
     mirror[i] = -1.;