Changeset 20895b for molecuilder/src/molecule_graph.cpp

Timestamp:

Nov 4, 2009, 5:34:05 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

5f1d021

Parents:

c1b76e

Message:

Extension to the periodic boundary case for analysis_correlation.cpp

• Distance() -> PeriodicDistance(): PairCorrelation(), CorrelationToPoint(), CorrelationToSurface()
• CorrelationToSurface() - goes through periodic cells given by a ranges variable and puts into map as well.
• const: ReturnFullMatrixforSymmetric() and InverseMatrix() now have const * const parameter
• InverseMatrix() shifted from class Vector into helpers.cpp
• adapted due to InverseMatrix(): molecule::CenterInBox(), molecule::BoundInBox(), molecule::TranslatePeriodically()
• new function: RDET3(), RDET2() (former #define's)
• FIX: molecule::CorrectBondDegree() would loop eternally, if bonds cannot be fully corrected.
• FIX for NULL return: Tesselation::FindClosestTrianglesToPoint(), Tesselation::GetCircleOfConnectedPoints()
• FIX: Vector::DistanceToPlane() - did not give correct sign before according to PlaneNormal orientation

other stuff:

• less output: BondedParticle::CorrectBondDegree(), molecule::CyclicStructureAnalysis()

File:

• molecuilder/src/molecule_graph.cpp (modified) (3 diffs)

molecuilder/src/molecule_graph.cpp

@@ -221 +221 @@
 int molecule::CorrectBondDegree(ofstream *out) const
 {
-  int No = 0;
+  int No = 0, OldNo = -1;
 
   if (BondCount != 0) {
     *out << Verbose(1) << "Correcting Bond degree of each bond ... " << endl;
     do {
+      OldNo = No;
       No = SumPerAtom(&atom::CorrectBondDegree, out);
-    } while (No);
+    } while (OldNo != No);
     *out << " done." << endl;
   } else {
@@ -418 +419 @@
   if (!DFS.BackStepping) { // coming from (8) want to go to (3)
     // (9) remove all from stack till Walker (including), these and Root form a component
-    DFS.AtomStack->Output(out);
+    //DFS.AtomStack->Output(out);
     mol->SetNextComponentNumber(DFS.Root, DFS.ComponentNumber);
     *out << Verbose(3) << "(9) Root[" << DFS.Root->Name << "]'s Component is " << DFS.ComponentNumber << "." << endl;
@@ -881 +882 @@
   InitializeBFSAccounting(out, BFS, AtomCount);
 
-  *out << Verbose(1) << "Back edge list - ";
-  BackEdgeStack->Output(out);
+  //*out << Verbose(1) << "Back edge list - ";
+  //BackEdgeStack->Output(out);
 
   *out << Verbose(1) << "Analysing cycles ... " << endl;