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lammps/src/group.h
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group.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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 GROUP_H
#define GROUP_H
#include "stdio.h"
#include "lammps.h"
class Group : public LAMMPS {
public:
int me;
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();
~Group();
void assign(int, char **); // assign atoms to a group
void create(char *, int *); // add flagged atoms to a group
int find(char *); // lookup name in list of groups
void write_restart(FILE *);
void read_restart(FILE *);
double count(int); // count atoms in group
double mass(int); // total mass of atoms in group
double charge(int); // total charge of atoms in group
void bounds(int, double *); // bounds of atoms in group
void xcm(int, double, double *); // center-of-mass coords of group
void vcm(int, double, double *); // center-of-mass velocity of group
double gyration(int, double, double *); // radius-of-gyration of group
void angmom(int, double *, double *); // angular momentum of group
void inertia(int, double *, double [3][3]); // inertia tensor
void omega(int, double *, double [3][3], double *); // angular velocity
};
#endif
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