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lammps/src/group.h
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/* -*- 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_GROUP_H
#define LMP_GROUP_H
#include <stdio.h>
#include "pointers.h"
#include <map>
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
int *dynamic; // 1 if dynamic, 0 if not
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
int find_or_create(const char *); // lookup name or create new group
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;
std::map<tagint,int> *hash;
int find_unused();
void add_molecules(int, int);
// static variable for ring communication callback to access class data
// callback functions for ring communication
static Group *cptr;
static void molring(int, char *);
int molbit;
};
}
#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: Could not find group clear group ID
Self-explanatory.
E: Cannot clear group all
This operation is not allowed.
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: Illegal range increment value
The increment must be >= 1.
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.
E: Cannot subtract groups using a dynamic group
This operation is not allowed.
E: Cannot union groups using a dynamic group
This operation is not allowed.
E: Cannot intersect groups using a dynamic group
This operation is not allowed.
E: Group dynamic cannot reference itself
Self-explanatory.
E: Group dynamic parent group does not exist
Self-explanatory.
E: Group all cannot be made dynamic
This operation is not allowed.
*/
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