Changeset 44d5d9

Timestamp:

Dec 19, 2025, 11:29:38 PM (10 days ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.1, stable

Children:

dce5a3

Parents:

98ad30

git-author:

Frederik Heber <frederik.heber@…> (11/16/25 13:36:11)

git-committer:

Frederik Heber <frederik.heber@…> (12/19/25 23:29:38)

Message:

FIX: TremoloParser triggered changes too often.

• when parsing a file with many timestamps, then the element would be set for every time step and not just for the first. We do not support change of elements in the midst of a trajectory.

File:

• src/Parser/TremoloParser.cpp (modified) (3 diffs)

src/Parser/TremoloParser.cpp

@@ -844 +844 @@
         LOG(4, "INFO: Parsing element " << (word) << " as " << elementname << " according to KnownTypes.");
         tok_iter++;
-        newAtom->setType(elem);
+        if (newAtom->getType() != elem)
+          newAtom->setType(elem);
         ASSERT(newAtom->getType(), "Type was not set for this atom");
         break;
@@ -883 +884 @@
           LOG(4, "INFO: Parsing key " << keyName << " with next token " << word << " on step " << _timestep);
           atomInfo->set(currentField, word);
-          newAtom->setCharge(boost::lexical_cast<double>(word));
+          const double newCharge = boost::lexical_cast<double>(word);
+          if (newAtom->getCharge() != newCharge)
+            newAtom->setCharge(newCharge);
         }
         tok_iter++;
@@ -898 +901 @@
   }
   LOG(3, "INFO: Parsed atom " << atomid << ".");
-  if (newmol != NULL)
+  if ((newmol != NULL) && (_timestep == 0))
     newmol->AddAtom(newAtom);
 }