Changeset ac86192 for molecuilder/src/bondgraph.hpp

Timestamp:

Mar 18, 2010, 3:38:56 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

7e4dc3f

Parents:

800dc3

git-author:

Frederik Heber <heber@…> (03/18/10 15:29:54)

git-committer:

Frederik Heber <heber@…> (03/18/10 15:38:56)

Message:

Introduced CountHydrogenBridgeBonds() function.

• CountHydrogenBridgeBonds() in bondgraph.cpp counts hydrogen bridges in a system.
• MergeMolecules has a new case 'h'. The placement is this menu is however nonsense and should be corrected, when MeasureAtoms has a MoleculeListClass as parameter instead of a single molecule.

Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/bondgraph.hpp (modified) (2 diffs)

molecuilder/src/bondgraph.hpp

@@ -23 +23 @@
 
 #define BONDTHRESHOLD 0.4   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii
+#define HBRIDGEDISTANCE 3.5   //!< HBridge distance from PCCP Vol 10. 4802-4813
 
 /****************************************** forward declarations *****************************/
 
 class molecule;
+class MoleculeListClass;
 class periodentafel;
 class MatrixContainer;
@@ -53 +55 @@
 };
 
+int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, element * InterfaceElement);
+
 #endif /* BONDGRAPH_HPP_ */