Changeset b73d28 for molecuilder/src/moleculelist.cpp

Timestamp:

Jun 20, 2008, 7:08:31 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

cccac6

Parents:

1f9f1b

Message:

OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem instead of 5 Angstroem

5A is too huge for the small molecules resulting during the fragmentation process

File:

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

molecuilder/src/moleculelist.cpp

@@ -251 +251 @@
     for (int k=0;k<NDIM;k++) {
       j += k+1;
-      BoxDimension.x[k] = 5.;
+      BoxDimension.x[k] = 2.5* (configuration->GetIsAngstroem() ? 1. : 1./AtomicLengthToAngstroem);
       ListOfMolecules[i]->cell_size[j] += BoxDimension.x[k]*2.;
     }