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lammps/src/dihedral.h
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dihedral.h
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/* -*- 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.
------------------------------------------------------------------------- */
#ifndef LMP_DIHEDRAL_H
#define LMP_DIHEDRAL_H
#include <stdio.h>
#include "pointers.h"
namespace LAMMPS_NS {
class Dihedral : 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 energy
double virial[6]; // accumlated virial
double *eatom,**vatom; // accumulated per-atom energy/virial
unsigned int datamask;
unsigned int datamask_ext;
// KOKKOS host/device flag and data masks
ExecutionSpace execution_space;
unsigned int datamask_read,datamask_modify;
int copymode;
Dihedral(class LAMMPS *);
virtual ~Dihedral();
virtual void init();
virtual void init_style() {}
virtual void compute(int, int) = 0;
virtual void settings(int, char **) {}
virtual void coeff(int, char **) = 0;
virtual void write_restart(FILE *) = 0;
virtual void read_restart(FILE *) = 0;
virtual void write_data(FILE *) {}
virtual double memory_usage();
virtual unsigned int data_mask() {return datamask;}
virtual unsigned int data_mask_ext() {return datamask_ext;}
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);
void ev_tally(int, int, int, int, int, int, double,
double *, double *, double *, double, double, double,
double, double, double, double, double, double);
};
}
#endif
/* ERROR/WARNING messages:
E: Dihedral coeffs are not set
No dihedral coefficients have been assigned in the data file or via
the dihedral_coeff command.
E: All dihedral coeffs are not set
All dihedral coefficients must be set in the data file or by the
dihedral_coeff command before running a simulation.
*/
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