angle.h

/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors:
Added extract () method and reinit function by Rodolfo Paula Leite (Unicamp/BR)
------------------------------------------------------------------------- */

#ifndef LMP_ANGLE_H
#define LMP_ANGLE_H

#include <cstdio>
#include "pointers.h"

namespace LAMMPS_NS {

class Angle : protected Pointers {
  friend class ThrOMP;
  friend class FixOMP;
 public:
  int allocated;
  int *setflag;
  int writedata;                  // 1 if writes coeffs to data file
  double energy;                  // accumulated energies
  double virial[6];               // accumulated virial
  double *eatom,**vatom;          // accumulated per-atom energy/virial

  int reinitflag;                // 1 if compatible with fix adapt and alike
  // KOKKOS host/device flag and data masks

  ExecutionSpace execution_space;
  unsigned int datamask_read,datamask_modify;
  int copymode;

  Angle(class LAMMPS *);
  virtual ~Angle();
  virtual void init();
  virtual void compute(int, int) = 0;
  virtual void settings(int, char **) {}
  virtual void coeff(int, char **) = 0;
  virtual void init_style() {};
  virtual double equilibrium_angle(int) = 0;
  virtual void write_restart(FILE *) = 0;
  virtual void read_restart(FILE *) = 0;
  virtual void write_data(FILE *) {}
  virtual double single(int, int, int, int) = 0;
  virtual double memory_usage();
  virtual void *extract(char *, int &) {return NULL;}
  virtual void reinit();

 protected:
  int suffix_flag;             // suffix compatibility flag

  int evflag;
  int eflag_either,eflag_global,eflag_atom;
  int vflag_either,vflag_global,vflag_atom;
  int maxeatom,maxvatom;

  void ev_setup(int, int, int alloc = 1);
  void ev_tally(int, int, int, int, int, double, double *, double *,
                double, double, double, double, double, double);
};

}

#endif

/* ERROR/WARNING messages:

E: Angle coeffs are not set

No angle coefficients have been assigned in the data file or via the
angle_coeff command.

E: All angle coeffs are not set

All angle coefficients must be set in the data file or by the
angle_coeff command before running a simulation.

*/