Changeset dab7ca

Timestamp:

Feb 4, 2015, 10:00:23 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

b5b114

Parents:

2e7afe

git-author:

Frederik Heber <heber@…> (08/26/13 22:07:18)

git-committer:

Frederik Heber <heber@…> (02/04/15 22:00:23)

Message:

tempcommit: Allow S-O bonds to be saturated.

• we don't have double bond info nor angle info. So this is just a test fix.

Location:

src

Files:

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

src/Element/elements_db.cpp

@@ -282 +282 @@
 14      0       120     109.47\n\
 15      0       -1      -1\n\
-16      0       -1      -1\n\
+16      0       104.5   -1\n\
 17      0 -1 -1\n\
 20      0       120     109.47\n\

src/Fragmentation/Exporters/SaturatedFragment.cpp

@@ -443 +443 @@
   BondRescale = Origin->getType()->getHBondDistance(TopBond->getDegree()-1);
   if (BondRescale == -1) {
-    ELOG(1, "There is no typical hydrogen bond distance in replacing bond (" << Origin->getName() << "<->" << Replacement->getName() << ") of degree " << TopBond->getDegree() << "!");
-    BondRescale = Origin->getType()->getHBondDistance(TopBond->getDegree());
+    ELOG(2, "There is no typical hydrogen bond distance in replacing bond (" << Origin->getName() << "<->" << Replacement->getName() << ") of degree " << TopBond->getDegree() << "!");
+    BondRescale = Origin->getType()->getHBondDistance(0);
     if (BondRescale == -1) {
       ELOG(1, "There is no typical hydrogen bond distance in replacing bond (" << Origin->getName() << "<->" << Replacement->getName() << ") of any degree!");