/usr/include/liggghts/dihedral.h is in libliggghts-dev 2.3.8-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 | /* -*- 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;
double energy; // accumulated energy
double virial[6]; // accumlated virial
double *eatom,**vatom; // accumulated per-atom energy/virial
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 double memory_usage();
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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