/usr/include/liggghts/group.h is in libliggghts-dev 3.7.0+repack1-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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This is the
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╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝®
DEM simulation engine, released by
DCS Computing Gmbh, Linz, Austria
http://www.dcs-computing.com, office@dcs-computing.com
LIGGGHTS® is part of CFDEM®project:
http://www.liggghts.com | http://www.cfdem.com
Core developer and main author:
Christoph Kloss, christoph.kloss@dcs-computing.com
LIGGGHTS® is open-source, distributed under the terms of the GNU Public
License, version 2 or later. It is distributed in the hope that it will
be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
received a copy of the GNU General Public License along with LIGGGHTS®.
If not, see http://www.gnu.org/licenses . See also top-level README
and LICENSE files.
LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
the producer of the LIGGGHTS® software and the CFDEM®coupling software
See http://www.cfdem.com/terms-trademark-policy for details.
-------------------------------------------------------------------------
Contributing author and copyright for this file:
This file is from LAMMPS
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.
------------------------------------------------------------------------- */
#ifndef LMP_GROUP_H
#define LMP_GROUP_H
#include <stdio.h>
#include "pointers.h"
namespace LAMMPS_NS {
class Group : protected Pointers {
public:
int ngroup; // # of defined groups
char **names; // name of each group
int *bitmask; // one-bit mask for each group
int *inversemask; // inverse mask for each group
Group(class LAMMPS *);
~Group();
void assign(int, char **); // assign atoms to a group
void create(const char *, int *); // add flagged atoms to a group
void init(); // init function for general set up
void set(const char *name, bool flag); // set if all atoms belong to group or not
int find(const char *); // lookup name in list of groups
void write_restart(FILE *);
void read_restart(FILE *);
bigint count(int); // count atoms in group
bigint count(int,int); // count atoms in group & region
bigint count_ms(int); // count atoms / multispheres in group
bigint count_ms(int,int); // count atoms / multispheres in group & region
double mass(int); // total mass of atoms in group
double mass(int,int);
double charge(int); // total charge of atoms in group
double charge(int,int);
void bounds(int, double *); // bounds of atoms in group
void bounds(int, double *, int);
void xcm(int, double, double *); // center-of-mass coords of group
void xcm(int, double, double *, int);
void vcm(int, double, double *); // center-of-mass velocity of group
void vcm(int, double, double *, int);
void fcm(int, double *); // total force on group
void fcm(int, double *, int);
double ke(int); // kinetic energy of group
double ke(int, int);
double gyration(int, double, double *); // radius-of-gyration of group
double gyration(int, double, double *, int);
void angmom(int, double *, double *); // angular momentum of group
void angmom(int, double *, double *, int);
void torque(int, double *, double *); // torque on group
void torque(int, double *, double *, int);
void inertia(int, double *, double [3][3]); // inertia tensor
void inertia(int, double *, double [3][3], int);
void omega(double *, double [3][3], double *); // angular velocity
private:
int me;
class FixMultisphere *fix_ms_; // holds multispheres, otherwise NULL
int find_unused();
};
}
#endif
/* ERROR/WARNING messages:
E: Group command before simulation box is defined
The group command cannot be used before a read_data, read_restart, or
create_box command.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Could not find group delete group ID
Self-explanatory.
E: Cannot delete group all
Self-explanatory.
E: Cannot delete group currently used by a fix
Self-explanatory.
E: Cannot delete group currently used by a compute
Self-explanatory.
E: Cannot delete group currently used by a dump
Self-explanatory.
E: Cannot delete group currently used by atom_modify first
Self-explanatory.
E: Too many groups
The maximum number of atom groups (including the "all" group) is
given by MAX_GROUP in group.cpp and is 32.
E: Group region ID does not exist
A region ID used in the group command does not exist.
E: Variable name for group does not exist
Self-explanatory.
E: Variable for group is invalid style
Only atom-style variables can be used.
E: Group ID does not exist
A group ID used in the group command does not exist.
*/
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