Changeset d40189 for src/Atom/atom_atominfo.cpp

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

61cc0f

Parents:

cbbb6a

git-author:

Frederik Heber <frederik.heber@…> (04/28/19 22:01:20)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

OutputTemperature -> OutputEnergies, SaveTemperature -> SaveEnergies.

• added force and momentum calculation.
• TESTS: adapted test.ekin test file and integration/MolecularDynamics tests.
• DOCU: Adapted userguide for changed action.

File:

• src/Atom/atom_atominfo.cpp (modified) (1 diff)

src/Atom/atom_atominfo.cpp

@@ -475 +475 @@
 }
 
+Vector AtomInfo::getAcceleration(const unsigned int _step) const
+{
+  return getMass() * getAtomicForceAtStep(_step);
+}
+
 /** Decrease the trajectory if given \a MaxSteps is smaller.
  * Does nothing if \a MaxSteps is larger than current size.