Changeset 6acc8e4 for molecuilder/src

Timestamp:

Mar 18, 2010, 11:39:21 AM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

800dc3

Parents:

12f57b

Message:

Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered to 0.4

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

Location:

molecuilder/src

Files:

• bondgraph.hpp (modified) (1 diff)
• defs.hpp (modified) (1 diff)

molecuilder/src/bondgraph.hpp

@@ -19 +19 @@
 
 #include <iostream>
+
+/*********************************************** defines ***********************************/
+
+#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
 
 /****************************************** forward declarations *****************************/

molecuilder/src/defs.hpp

@@ -12 +12 @@
 #define MAX_ELEMENTS 128  //!< maximum number of elements for certain lookup tables 
 #define AtomicLengthToAngstroem  0.52917721 //!< conversion factor from atomic length/bohrradius to angstroem
-#define BONDTHRESHOLD 0.5   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii 
 #define AtomicEnergyToKelvin 315774.67  //!< conversion factor from atomic energy to kelvin via boltzmann factor
 #define KelvinToAtomicTemperature 3.1668152e-06    //!< conversion factor for Kelvin to atomic temperature (Hartree over k_B)