Changeset 06f141 for molecuilder/src/periodentafel.hpp

Timestamp:

May 18, 2010, 3:20:52 PM (15 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/periodentafel.hpp (modified) (4 diffs)

molecuilder/src/periodentafel.hpp

@@ -13 +13 @@
 #include <iterator>
 
+#include "unittests/periodentafelTest.hpp"
 #include "defs.hpp"
 #include "types.hpp"
@@ -27 +28 @@
 class periodentafel {
   /******* Types *********/
+  friend class periodentafelTest;
   private:
     typedef std::map<atomicNumber_t,element*> elementSet;
@@ -43 +45 @@
   iterator AddElement(element * const pointer);
   void RemoveElement(element * const pointer);
+  void RemoveElement(atomicNumber_t);
   void CleanupPeriodtable();
-  const element *FindElement(atomicNumber_t) const;
-  const element *FindElement(const char * const shorthand) const;
-  const element *AskElement() const;
-  const element *EnterElement();
+  element * const FindElement(atomicNumber_t) const;
+  element * const FindElement(const char * const shorthand) const;
+  element * const AskElement() const;
+  element * const EnterElement();
 
   const_iterator begin();
@@ -59 +62 @@
 
   private:
+
+  bool LoadElementsDatabase(std::istream *input);
+  bool LoadValenceDatabase(std::istream *input);
+  bool LoadOrbitalsDatabase(std::istream *input);
+  bool LoadHBondAngleDatabase(std::istream *input);
+  bool LoadHBondLengthsDatabase(std::istream *input);
+
     elementSet elements;
 };