forked from lijiext/lammps
41 lines
1.2 KiB
C++
41 lines
1.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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------------------------------------------------------------------------- */
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#ifndef MC_H
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#define MC_H
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/* ---------------------------------------------------------------------- */
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class MC {
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public:
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int naccept; // # of accepted MC events
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int nattempt; // # of attempted MC events
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MC(char *, void *);
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~MC();
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void run();
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private:
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int nsteps; // total # of MD steps
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int ndynamics; // steps in one short dynamics run
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int nloop; // nsteps/ndynamics
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int natoms; // # of MD atoms
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double delta; // MC displacement distance
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double temperature; // MC temperature for Boltzmann criterion
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double *x; // atom coords as 3N 1d vector
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double energy; // global potential energy
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int seed; // RNG seed
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class RanPark *random;
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void *cs_void; // messaging library
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void options(char *);
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};
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#endif
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