Changeset 06f141 for molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.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/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (4 diffs)

molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -17 +17 @@
 #include "AnalysisCorrelationToSurfaceUnitTest.hpp"
 
-#include "World.hpp"
 #include "atom.hpp"
 #include "boundary.hpp"
@@ -47 +46 @@
   TestList = NULL;
   TestSurfaceMolecule = NULL;
-  hydrogen = NULL;
-  tafel = NULL;
   surfacemap = NULL;
   binmap = NULL;
@@ -54 +51 @@
   LC = NULL;
 
-  // construct element
-  hydrogen = new element;
-  hydrogen->Z = 1;
-  strcpy(hydrogen->name, "hydrogen");
-  strcpy(hydrogen->symbol, "H");
-  carbon = new element;
-  carbon->Z = 6;
-  strcpy(carbon->name, "carbon");
-  strcpy(carbon->symbol, "C");
-
-  // construct periodentafel
-  tafel = World::getInstance().getPeriode();
-  tafel->AddElement(hydrogen);
-  tafel->AddElement(carbon);
-
   // construct molecule (tetraeder of hydrogens) base
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
   TestSurfaceMolecule = World::getInstance().createMolecule();
   Walker = World::getInstance().createAtom();
@@ -102 +85 @@
 
   // add outer atoms
+  carbon = World::getInstance().getPeriode()->FindElement(6);
   TestSurfaceMolecule = World::getInstance().createMolecule();
   Walker = World::getInstance().createAtom();