Changeset c1413b

Timestamp:

Aug 20, 2014, 1:06:16 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

c8d2e7

Parents:

ff72fb

git-author:

Frederik Heber <heber@…> (07/17/14 21:53:09)

git-committer:

Frederik Heber <heber@…> (08/20/14 13:06:16)

Message:

SaturatedAtoms are now set at hydrogen database distance.

File:

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

src/Fragmentation/Exporters/SaturatedFragment.cpp

@@ -244 +244 @@
     atom * const _father = _atom;
     LOG(4, "DEBUG: Filling saturation hydrogen for atom " << _atom << " at " << *iter);
+    double BondRescale = _atom->getType()->getHBondDistance(1.);
+    if (BondRescale == -1) {
+      ELOG(1, "There is no typical hydrogen bond distance in replacing bond from atom " 
+          << _atom->getName() << " of degree 1!");
+      BondRescale = 1.;
+    }
     const atom& hydrogen = setHydrogenReplacement(
         _atom,
         *iter,
-        1.,
+        BondRescale,
         _father);
     FullMolecule.insert(hydrogen.getId());