Physical state object

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class mdk::State : public mdk::SimulVar

An object containing the physical state of the simulation, i.e. current positions, velocities of the residues, time and the box shape.

Public Functions

void prepareDyn()

void updateWithDyn(Dynamics const &othDyn)

virtual void bind(Simulation &simul) override

Bind an object to a simulation.

Parameters

simulation – Simulation to bind the object to.

void exportTo(Model &model) const

Set the positions and velocities of the residues in a Model object to the current values.

Parameters

model –

Public Members

int n

Vectors r

Vectors v

double t

Topology top

Dynamics dyn