[−]Module lumol::sys::compute

Algorithm to compute physical properties of a System

Structs

AtomicVirial	Compute the virial tensor of the system using the atomic definition.
Forces	Compute all the forces acting on the system, and return a vector of force acting on each particles
KineticEnergy	Compute the kinetic energy of the system
MolecularVirial	Compute the virial tensor of the system using the molecular definition
PotentialEnergy	Compute the potential energy of the system
Pressure	Compute the pressure of the system using the virial definition.
PressureAtTemperature	Compute the pressure of the system using the virial definition, at a given temperature.
Stress	Compute the stress tensor of the system from the virial definition
StressAtTemperature	Compute the stress tensor of the system from the virial definition, at the given temperature.
Temperature	Compute the instantaneous temperature of the system
TotalEnergy	Compute the total energy of the system
Virial	Compute the virial tensor of the system, picking between `AtomicVirial` and `MolecularVirial` depending on the number of degrees of freedom simulated on the system.
Volume	Compute the volume of the system

The Compute trait allow to compute properties of a system, without modifying this system. The Output type is the type of the computed property.