Changeset 9cbbe1

Timestamp:

May 25, 2016, 7:13:57 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Children:

f6a8e7

Parents:

9e7089

git-author:

Frederik Heber <heber@…> (05/18/16 08:22:06)

git-committer:

Frederik Heber <heber@…> (05/25/16 07:13:57)

Message:

SaturateBond now uses default angle and Bond length with warning when no entry in db.

File:

• src/Fragmentation/Exporters/SaturatedBond.cpp (modified) (1 diff)

src/Fragmentation/Exporters/SaturatedBond.cpp

@@ -63 +63 @@
   const double HydrogenDistance =
       saturated_atom.getElement().getHBondDistance(saturated_bond.getDegree()-1);
-  ASSERT( HydrogenDistance > 0.,
-      "SaturatedBond::SaturatedBond() - negative bond distance for "
-      +saturated_atom.getElement().getName());
+  if( HydrogenDistance <= 0.) {
+      ELOG(1, "SaturatedBond::SaturatedBond() - negative bond distance for "
+          << saturated_atom.getElement().getName() << ", defaulting to 1.");
+      const_cast<double &>(HydrogenDistance) = 1.;
+  }
   const double HydrogenAngle =
       saturated_atom.getElement().getHBondAngle(saturated_bond.getDegree()-1);
-  ASSERT( HydrogenAngle >= 0.,
-      "SaturatedBond::SaturatedBond() - negative bond angle for "
-      +saturated_atom.getElement().getName());
+  if ( HydrogenAngle < 0.) {
+      ELOG(1, "SaturatedBond::SaturatedBond() - negative bond angle for "
+          << saturated_atom.getElement().getName() << ", defaulting to 180.");
+      const_cast<double &>(HydrogenAngle) = 180.;
+  }
   LOG(5, "DEBUG: Hydrogen distance is " << HydrogenDistance
       << ", angle is " << HydrogenAngle);