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

molecuilder/src/boundary.cpp

@@ -649 +649 @@
       const double h = x.Norm(); // distance of CoG to triangle
       const double PyramidVolume = (1. / 3.) * G * h; // this formula holds for _all_ pyramids (independent of n-edge base or (not) centered peak)
-      *out << Verbose(2) << "Area of triangle is " << G << " "
+      *out << Verbose(2) << "Area of triangle is " << setprecision(10) << G << " "
           << (IsAngstroem ? "angstrom" : "atomiclength") << "^2, height is "
           << h << " and the volume is " << PyramidVolume << " "
@@ -655 +655 @@
       volume += PyramidVolume;
     }
-  *out << Verbose(0) << "RESULT: The summed volume is " << setprecision(10)
+  *out << Verbose(0) << "RESULT: The summed volume is " << setprecision(8)
       << volume << " " << (IsAngstroem ? "angstrom" : "atomiclength") << "^3."
       << endl;
@@ -705 +705 @@
 void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity)
 {
-  bool IsAngstroem = NULL;
+  bool IsAngstroem = true;
   double *GreatestDiameter = NULL;
   Boundaries *BoundaryPoints = NULL;