Changeset 8d56a6 for src/Parser

Timestamp:

Jun 21, 2018, 8:31:25 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.6.1, ChemicalSpaceEvaluator

Children:

d83d64, f5ea10

Parents:

3e334e (diff), 4fc0ea (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 'TremoloParser_IncreasedPrecision' into Candidate_v1.6.1

Conflicts:

tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data

File:

• src/Parser/TremoloParser.cpp (modified) (2 diffs)

src/Parser/TremoloParser.cpp

@@ -510 +510 @@
       << currentAtom->GetTrueFather()->getId() << " at time step " << _timestep);
 
+  // note down default precision
+  std::streamsize defaultprecision=file->precision();
+  std::streamsize highprecision=10;
+
   for (usedFields_t::iterator it = usedFields_save.begin(); it != usedFields_save.end(); it++) {
     currentField = knownKeys[it->substr(0, it->find("="))];
@@ -516 +520 @@
         // for the moment, assume there are always three dimensions
         LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << currentAtom->getPositionAtStep(_timestep));
+        file->precision(highprecision);
         *file << currentAtom->atStep(0, _timestep) << "\t";
         *file << currentAtom->atStep(1, _timestep) << "\t";
         *file << currentAtom->atStep(2, _timestep) << "\t";
+        file->precision(defaultprecision);
         break;
       case TremoloKey::u :
         // for the moment, assume there are always three dimensions
         LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << currentAtom->getAtomicVelocityAtStep(_timestep));
+        file->precision(highprecision);
         *file << currentAtom->getAtomicVelocityAtStep(_timestep)[0] << "\t";
         *file << currentAtom->getAtomicVelocityAtStep(_timestep)[1] << "\t";
         *file << currentAtom->getAtomicVelocityAtStep(_timestep)[2] << "\t";
+        file->precision(defaultprecision);
         break;
       case TremoloKey::F :
         // for the moment, assume there are always three dimensions
         LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << currentAtom->getAtomicForceAtStep(_timestep));
+        file->precision(highprecision);
         *file << currentAtom->getAtomicForceAtStep(_timestep)[0] << "\t";
         *file << currentAtom->getAtomicForceAtStep(_timestep)[1] << "\t";
         *file << currentAtom->getAtomicForceAtStep(_timestep)[2] << "\t";
+        file->precision(defaultprecision);
         break;
       case TremoloKey::type :