Changeset a3ff7b2 for molecuilder/src/defs.hpp

Timestamp:

May 8, 2008, 5:31:04 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

310b25

Parents:

461e93

Message:

molecule::CheckOrderAtSite() now interprets negative Orders as adaptive increase by parsing EnergyPerFragment.da
t

positive Order is global increase till all sites have at least this order, Order 0 means single global increase step, negative Order is the exponent in 10^{{-Order} to give the threshold value: ENERGYPERFRAGMENT is scanned in
to a map (sorted by values) and all fragments still above the threshold are taken into AtomMask for increase. Jo
iner has to write this file with (Root id of Fragment, energy contribution) pairs.}

File:

• molecuilder/src/defs.hpp (modified) (1 diff)

molecuilder/src/defs.hpp

@@ -46 +46 @@
 #define TEFACTORSFILE "TE-Factors.dat"
 #define FORCESFILE "Forces-Factors.dat"
-#define ORDERATSITEFILE "OrderAtSite.dat" 
+#define ORDERATSITEFILE "OrderAtSite.dat"
+#define ENERGYPERFRAGMENT "EnergyPerFragment.dat"
 #define FRAGMENTPREFIX "BondFragment"
 #define STANDARDCONFIG "unknown.conf"