MLMOD
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struct MLMOD
Prototype for the interface wrapping the mlmod package.
Public Functions
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MLMOD(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
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MLMOD()
Constructor for empy object which is used primarily for testing.
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virtual void initial_integrate(int)
Called by lammps at the start of each timestep.
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virtual void final_integrate()
Called by lammps at the end of each timestep.
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void reset_dt()
Called by lammps when timestep size changes.
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void post_force(int vflag)
Called by lammps after forces are calculated.
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double compute_array(int i, int j)
Called by lammps after forces are calculated.
Public Members
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LAMMPS *lmp
Reference to lammps instance.
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USER_MLMOD::DriverMLMOD *driver_mlmod
Reference to mlmod driver instance.
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MLMOD(class FixMLMOD*, class LAMMPS*, int narg, char **args)