Changeset 19832d for src/Graph

Timestamp:

Mar 16, 2024, 10:22:50 AM (20 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

c099dc

Parents:

9782e20

git-author:

Frederik Heber <frederik.heber@…> (03/16/24 09:40:05)

git-committer:

Frederik Heber <frederik.heber@…> (03/16/24 10:22:50)

Message:

BondGraph: returns 1. instead of -1. on miss.

• when the symmetric matrix did not have an entry or the matrix itself was null, then we returned -1.
• This was often ued in following computations and ended us finding the atom on the "other" side of a bonded atom than expected.
• Now, we return always 1. as this is a distance than should be always useful and can be brought to correct lengths in an optimization run.

Location:

src/Graph

Files:

• BondGraph.cpp (modified) (1 diff)
• BondGraph.hpp (modified) (1 diff)

src/Graph/BondGraph.cpp

@@ -125 +125 @@
     int secondZ) const
 {
+  // returns 1. as an at least useful length
   int firstIndex = firstZ-1;
   int secondIndex = secondZ-1;
   double return_length;
   if ((firstIndex < 0) || (firstIndex >= (int)BondLengthMatrix->Matrix[0].size()))
-    return -1.;
+    return 1.;
   if ((secondIndex < 0) || (secondIndex >= (int)BondLengthMatrix->Matrix[0][firstIndex].size()))
-    return -1.;
+    return 1.;
   if (BondLengthMatrix == NULL) {
-    return_length = -1.;
+    return_length = 1.;
   } else {
     return_length = BondLengthMatrix->Matrix[0][firstIndex][secondIndex];

src/Graph/BondGraph.hpp

@@ -415 +415 @@
 
   /** Returns the BondLengthMatrix entry for a given index pair.
+   *
+   * \note This will return a bond length of 1. if we cannot find an entry.
+   *
    * \param firstelement index/atom number of first element (row index)
    * \param secondelement index/atom number of second element (column index)