WrapperMLMOD

struct WrapperMLMOD

Prototype for the interface wrapping the mlmod package.

Public Functions

WrapperMLMOD(class FixMLMOD*, class LAMMPS*, int narg, char **args)

Main constructor for mlmod package wrapper.

Parameters:

  • FixMLMOD* – reference to the mlmod-lammps “fix” interface

  • LAMMPS* – reference to the running lammps instance

  • narg – number of command arguments

  • args – list of strings for the arguments

WrapperMLMOD()

Constructor for empy object which is used primarily for testing.

virtual void initial_integrate(int)

Called by lammps at the start of each timestep.

virtual void final_integrate()

Called by lammps at the end of each timestep.

void reset_dt()

Called by lammps when timestep size changes.

void post_force(int vflag)

Called by lammps after forces are calculated.

Public Members

LAMMPS *lmp

Reference to lammps instance.

USER_MLMOD::DriverMLMOD *driver_mlmod

Reference to mlmod driver instance.

[mlmod github codes]