FixMLMOD
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class FixMLMOD : public Fix
Public Functions
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FixMLMOD(class LAMMPS*, int narg, char **args)
Lammps interface to mlmod library using the lammps “fix” mechanism.
- Parameters:
LAMMPS* – reference to the running lammps instance
narg – number of command arguments
args – list of strings for the arguments
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FixMLMOD()
Lammps interface to mlmod library using the lammps “fix” mechanism. Empty constructor used mostly for testing.
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int setmask()
Lammps calls to set the mask for when to call into the fix.
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virtual void init()
Lammps calls when initializing the fix.
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void setup(int vflag)
Lammps calls to setup the fix.
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void initial_integrate(int)
Lammps calls at the start of each timestep.
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void final_integrate()
Lammps calls at the end of each timestep.
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double compute_array(int i, int j)
Lammps calls when retrieving array data.
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void reset_dt()
Lammps calls when timestep size changes.
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void post_force(int vflag)
Lammps calls after forces are calculated.
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void pre_exchange()
Lammps calls before exchanging data between processors..
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void end_of_step()
Lammps calls at the very end of a time-step..
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FixMLMOD(class LAMMPS*, int narg, char **args)