Changeset df0520 for molecuilder/src/moleculelist.cpp

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/moleculelist.cpp (modified) (1 diff)

molecuilder/src/moleculelist.cpp

@@ -814 +814 @@
  * \return true - success, false - faoilure
  */
-bool MoleculeLeafClass::FillBondStructureFromReference(ofstream *out, molecule *reference, int &FragmentCounter, atom ***&ListOfLocalAtoms, bool FreeList)
+bool MoleculeLeafClass::FillBondStructureFromReference(ofstream *out, const molecule * const reference, int &FragmentCounter, atom ***&ListOfLocalAtoms, bool FreeList)
 {
   atom *Walker = NULL;