Saving properties of a system during a simulation
CellOutput writes all the components of a cell to a file . The columns
in the file contain the following values:
step A B C α β γ.
CustomOutput writes data into a file from an user-provided template.
EnergyOutput writes the energy of the system to a text file, organized
steps PotentialEnergy KineticEnergy TotalEnergy.
ForcesOutput writes the forces acting on the atoms using XYZ format
PropertiesOutput write various physical properties of the system to
a file. These properties are:
StressOutput writes the stress of the system to a text file, organized
step stress.xx stress.yy stress.zz stress.xy stress.xz stress.yz.
TrajectoryOutput allows to write the trajectory of the system to a
file, using any format supported by the Chemfiles library.
Output trait defines the interface for all the quantities outputted by
the simulation during the run. An Output can be a text or a binary data
file, an image, a text log, …