Changeset b5b114 for src/Element/elements_db.cpp

Timestamp:

Feb 4, 2015, 10:01:08 PM (10 years ago)

Author:

Frederik Heber <heber@…>

Parents:

dab7ca

git-author:

Frederik Heber <heber@…> (04/13/14 14:06:10)

git-committer:

Frederik Heber <heber@…> (02/04/15 22:01:08)

Message:

tempcommit: Added double bond length and angle for sulfur.

• this is to make fragmentation of SLES working.
• so far, the fragments make no sense as we cannot sensibly add saturation hydrogens to elements having a valence in excess of 4.

File:

• src/Element/elements_db.cpp (modified) (2 diffs)

src/Element/elements_db.cpp

@@ -266 +266 @@
 14      1.48    1.48    1.48\n\
 15      1.42    -1      -1\n\
-16      1.35    -1      -1\n\
+16      1.35    1.48    -1\n\
 17      1.29    -1      -1\n\
 20      1.09    1.09    -1\n\
@@ -282 +282 @@
 14      0       120     109.47\n\
 15      0       -1      -1\n\
-16      0       104.5   -1\n\
+16      0       120     -1\n\
 17      0 -1 -1\n\
 20      0       120     109.47\n\