/usr/include/liggghts/group.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 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 | /* ----------------------------------------------------------------------
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: Group ID does not exist
A group ID used in the group command does not exist.
*/
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