Changeset d40189 for src/Atom/atom_atominfo.hpp

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.hpp (modified) (1 diff)

src/Atom/atom_atominfo.hpp

@@ -299 +299 @@
   double getKineticEnergy(const unsigned int step) const;
   Vector getMomentum(const unsigned int step) const;
+  Vector getAcceleration(const unsigned int _step) const;
   double getMass() const;
   double getCharge() const {