Changeset ee19b7 for src/Fragmentation/fragmentation_helpers.cpp

Timestamp:

Sep 30, 2016, 3:51:12 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ParseParticles_split_forward_backward_Actions

Children:

49e803

Parents:

257bd3

git-author:

Frederik Heber <heber@…> (09/27/16 09:58:43)

git-committer:

Frederik Heber <heber@…> (09/30/16 15:51:12)

Message:

FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored per trajectory step.

• adapted uses in AdaptivityMap and Fragmentation as members are now protected.

File:

• src/Fragmentation/fragmentation_helpers.cpp (modified) (3 diffs)

src/Fragmentation/fragmentation_helpers.cpp

@@ -45 +45 @@
 
 #include "Atom/atom.hpp"
-#include "Fragmentation/AdaptivityMap.hpp"
 #include "Fragmentation/AtomMask.hpp"
 #include "Fragmentation/Graph.hpp"
@@ -103 +102 @@
     RootStack.pop_front();
     Walker = mol->FindAtom(RootKeyNr);
-    NumLevels = Walker->AdaptiveOrder;
+    NumLevels = Walker->getAdaptiveOrder();
     ASSERT( NumLevels == FragmentLowerOrdersList[RootNr].size(),
         "CombineAllOrderListIntoOne() - differing size and NumLevels.");
@@ -134 +133 @@
     RootStack.pop_front();
     Walker = mol->FindAtom(RootKeyNr);
-    NumLevels = Walker->AdaptiveOrder;
+    NumLevels = Walker->getAdaptiveOrder();
     for(int i=0;i<NumLevels;i++) {
       if (FragmentLowerOrdersList[RootNr][i] != NULL) {