Changeset 115bf4 for molecuilder/src/joiner.cpp

Timestamp:

May 5, 2008, 4:19:05 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

8449ed

Parents:

38fc0d

Message:

ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments structure is now in BOSSANOVA

ForcesFile is again written, as we need it for the hydrogen not coming saturation (forces!)
TEFactors are back, as despite my notion they are needed in the evaluation
UniqueFragments structure is shifted from PowerSetGenerator to FragmentBOSSANOVA. Actually only for the labels - however, the if was changed to test the real indices (which are also always the same, which is better for adaptive runs) - but might be more useful there still.
analyzer and joiner again parse indices.

File:

• molecuilder/src/joiner.cpp (modified) (1 diff)

molecuilder/src/joiner.cpp

@@ -46 +46 @@
 
   // ---------- Parse the TE Factors into an array -----------------
-  //if (!Energy.ParseIndices()) return 1;
+  if (!Energy.ParseIndices()) return 1;
   
   // ---------- Parse the Force indices into an array ---------------
-  //if (!Force.ParseIndices(argv[1])) return 1;
+  if (!Force.ParseIndices(argv[1])) return 1;
   //if (!ParseForceIndices(argv[1], data.ForcesIndices, data.AtomCounter, data.FragmentCounter)) return 1;