Changeset fba720 for src/Parser/TremoloParser.cpp

Timestamp:

Apr 11, 2018, 6:30:51 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.6.1, ChemicalSpaceEvaluator, TremoloParser_IncreasedPrecision

Children:

4fc0ea

Parents:

cd91bd

git-author:

Frederik Heber <frederik.heber@…> (09/06/17 12:08:30)

git-committer:

Frederik Heber <frederik.heber@…> (04/11/18 06:30:51)

Message:

Increased output precision in tremolo's data files to 10 digits.

• this allows to safely use tremolo as writer for system states without loosing too much accuracy, i.e. w.r.t total energy, unlike others such as PDB.
• TESTS: Marked many test as XFAIL because of changed tremolo output precision.

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 :