forked from lijiext/lammps
57 lines
1.6 KiB
C++
57 lines
1.6 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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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef IMPROPER_H
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#define IMPROPER_H
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#include "stdio.h"
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Improper : protected Pointers {
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public:
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int allocated;
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int *setflag;
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double energy; // accumulated energies
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double virial[6]; // accumlated virial
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double *eatom,**vatom; // accumulated per-atom energy/virial
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Improper(class LAMMPS *);
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virtual ~Improper();
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virtual void init();
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virtual void compute(int, int) = 0;
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virtual void settings(int, char **) {}
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virtual void coeff(int, int, char **) = 0;
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virtual void write_restart(FILE *) = 0;
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virtual void read_restart(FILE *) = 0;
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virtual double memory_usage();
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protected:
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double PI;
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int evflag;
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int eflag_either,eflag_global,eflag_atom;
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int vflag_either,vflag_global,vflag_atom;
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int maxeatom,maxvatom;
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void ev_setup(int, int);
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void ev_tally(int, int, int, int, int, int, double,
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double *, double *, double *, double, double, double,
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double, double, double, double, double, double);
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};
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}
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#endif
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