Changeset df0520 for molecuilder/src/config.hpp

Timestamp:

Nov 2, 2009, 12:50:57 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

8bc524

Parents:

245826

Message:

Small changes.

• VolumeOfConvexEnvelope() - setprecision corrected
• BUGFIX: PrepareClustersinWater() - IsAngstroem was set to NULL instead of true
• config::Load(), ..LoadOld() - get MoleculeListClass instead of molecule
• config::TestSyntax() - removed unncessary molecule parameter
• ParseCommandLineOptions() - no mol is created anymore, this is done when parsing in config::Load(), mol is set to first active instead
• config.cpp: Lots of ^{M (dos EOL) removed}
• have const molecule * const ref now: MoleculeLeafClass::FillBondStructureFromReference(), molecule::PickLocalBackEdges(), DepthFirstSearchAnalysis_CheckForaNewComponent(), DepthFirstSearchAnalysis_ProbeAlongUnusedBond()
• are const member functions now - necessary due to periodentafel being a const pointer: molecule::ResetAllBondsToUnused(), molecule::FindNextUnused(), molecule::SetNextComponentNumber(), molecule::CyclicStructureAnalysis(), CyclicStructureAnalysis_AssignRingSizetoNonCycleMembers(), molecule::OutputGraphInfoPerBond(), molecule::OutputGraphInfoPerAtom(), molecule::CyclicBondAnalysis(), molecule::CyclicStructureAnalysis(), molecule::GetColor(), molecule::CorrectBondDegree(), molecule::OutputBondsList()
• in molecule NoNonHydrogen, NoNonBonds and NoCyclicBonds are mutable
• molecule constructor rewritten with respect to ticket #4 (shorten constructors)

File:

• molecuilder/src/config.hpp (modified) (2 diffs)

molecuilder/src/config.hpp

@@ -10 +10 @@
 
 using namespace std;
+
+class MoleculeListClass;
 
 /*********************************************** includes ***********************************/
@@ -134 +136 @@
   ~config();
 
-  int TestSyntax(const char * const filename, const periodentafel * const periode, const molecule * const mol) const;
-  void Load(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, molecule * const &mol);
-  void LoadOld(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, molecule * const &mol);
+  int TestSyntax(const char * const filename, const periodentafel * const periode) const;
+  void Load(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
+  void LoadOld(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
   void RetrieveConfigPathAndName(const string filename);
   bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;