Changeset 59a745 for molecuilder/src/joiner.cpp

Timestamp:

Jul 23, 2009, 11:31:00 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

307290

Parents:

3b470f (diff), d40e32 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'test'

Conflicts:

molecuilder/src/analyzer.cpp
molecuilder/src/datacreator.cpp
molecuilder/src/joiner.cpp

all Chi.. matrices were EnergyMatrix instead of ForceMatrix, despite in all branches (test, master, Thermostat) always some ParseIndices was called for them, which is only implemented in the ForceMatrix. I change hence to ForceMatrix and removed the comments from ParseIndices(). But this is untested.

File:

• molecuilder/src/joiner.cpp (modified) (3 diffs)

molecuilder/src/joiner.cpp

@@ -34 +34 @@
   ForceMatrix ShieldingFragments;
   ForceMatrix ShieldingPASFragments;
-  EnergyMatrix Chi;
-  EnergyMatrix ChiPAS;
-  EnergyMatrix ChiFragments;
-  EnergyMatrix ChiPASFragments;
+  ForceMatrix Chi;
+  ForceMatrix ChiPAS;
+  ForceMatrix ChiFragments;
+  ForceMatrix ChiPASFragments;
   KeySetsContainer KeySet;  
   stringstream prefix;
@@ -104 +104 @@
     if(!Shielding.ParseIndices(argv[1])) return 1;
     if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
-    //if(!Chi.ParseIndices()) return 1;
-    //if(!ChiPAS.ParseIndices()) return 1;
+    if(!Chi.ParseIndices(argv[1])) return 1;
+    if(!ChiPAS.ParseIndices(argv[1])) return 1;
   }
 
@@ -167 +167 @@
       if (!ShieldingPAS.SumSubForces(ShieldingPASFragments, KeySet, BondOrder, 1.)) return 1;
       if (!ChiFragments.SumSubManyBodyTerms(Chi, KeySet, BondOrder)) return 1;
-      if (!Chi.SumSubEnergy(ChiFragments, NULL, KeySet, BondOrder, 1.)) return 1;
+      if (!Chi.SumSubForces(ChiFragments, KeySet, BondOrder, 1.)) return 1;
       if (!ChiPASFragments.SumSubManyBodyTerms(ChiPAS, KeySet, BondOrder)) return 1;
-      if (!ChiPAS.SumSubEnergy(ChiPASFragments, NULL,KeySet, BondOrder, 1.)) return 1;
+      if (!ChiPAS.SumSubForces(ChiPASFragments, KeySet, BondOrder, 1.)) return 1;
     }