Changeset ee19b7 for src/Fragmentation/AdaptivityMap.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/AdaptivityMap.cpp (modified) (1 diff)

src/Fragmentation/AdaptivityMap.cpp

@@ -154 +154 @@
     Walker = mol->FindAtom((*runner).first);
     if (Walker != NULL) {
-      //if ((*runner).second.second >= Walker->AdaptiveOrder) { // only insert if this is an "active" root site for the current order
-      if (Walker->MaxOrder > Walker->AdaptiveOrder) {
+      //if ((*runner).second.second >= Walker->getAdaptiveOrder()) { // only insert if this is an "active" root site for the current order
+      if (Walker->getMaxOrder() > Walker->getAdaptiveOrder()) {
         LOG(2, "(" << (*runner).first << ",[" << (*runner).second.first << "," << (*runner).second.second << "])");
         FinalRootCandidates->insert( make_pair( (*runner).second.first, pair<int,int>((*runner).first, (*runner).second.second) ) );