Changeset df0520 for molecuilder/src/builder.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/builder.cpp (modified) (3 diffs)

molecuilder/src/builder.cpp

@@ -1454 +1454 @@
     if (argv[1][0] != '-') {
       // simply create a new molecule, wherein the config file is loaded and the manipulation takes place
-      mol = new molecule(periode);
-      mol->ActiveFlag = true;
-      molecules->insert(mol);
-
       cout << Verbose(0) << "Config file given." << endl;
       test.open(argv[1], ios::in);
@@ -1476 +1472 @@
         ConfigFileName = argv[1];
         cout << Verbose(1) << "Specified config file found, parsing ... ";
-        switch (configuration.TestSyntax(ConfigFileName, periode, mol)) {
+        switch (configuration.TestSyntax(ConfigFileName, periode)) {
           case 1:
             cout << "new syntax." << endl;
-            configuration.Load(ConfigFileName, BondGraphFileName, periode, mol);
+            configuration.Load(ConfigFileName, BondGraphFileName, periode, molecules);
             configPresent = present;
             break;
           case 0:
             cout << "old syntax." << endl;
-            configuration.LoadOld(ConfigFileName, BondGraphFileName, periode, mol);
+            configuration.LoadOld(ConfigFileName, BondGraphFileName, periode, molecules);
             configPresent = present;
             break;
@@ -1494 +1490 @@
     } else
       configPresent = absent;
+     // set mol to first active molecule
+     if (molecules->ListOfMolecules.size() != 0) {
+       for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++)
+         if ((*ListRunner)->ActiveFlag) {
+           mol = *ListRunner;
+           break;
+         }
+     }
+     if (mol == NULL) {
+       mol = new molecule(periode);
+       mol->ActiveFlag = true;
+       molecules->insert(mol);
+     }
+
     // 4. parse again through options, now for those depending on elements db and config presence
     argptr = 1;