1 #ifndef MCMD_MD_INTEGRATOR_H 2 #define MCMD_MD_INTEGRATOR_H 11 #include <util/param/ParamComposite.h> 12 #include <simp/boundary/Boundary.h> 59 virtual void step() = 0;
100 {
return *boundaryPtr_; }
106 {
return *systemPtr_; }
112 {
return *simulationPtr_; }
An orthorhombic periodic unit cell.
Boundary & boundary()
Get Boundary of parent System by reference.
Classes used by all simpatico molecular simulations.
virtual void setup()
Initialize internal state, if any.
Simulation & simulation()
Get parent Simulation by reference.
The main object in a simulation, which coordinates others.
Abstract base for molecular dynamics integrators.
MdSystem & system()
Get parent MdSystem by reference.
Utility classes for scientific computation.
double dt_
Integrator time step.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
A System for Molecular Dynamics simulation.
An object that can read multiple parameters from file.