/usr/include/liggghts/group.h is in libliggghts-dev 3.0.3+repack-2.
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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 | /* ----------------------------------------------------------------------
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_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(char *, int *); // add flagged atoms to a group
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
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;
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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