61 lines
1.6 KiB
C++
61 lines
1.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifdef COMMAND_CLASS
|
|
// clang-format off
|
|
CommandStyle(delete_atoms,DeleteAtoms);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_DELETE_ATOMS_H
|
|
#define LMP_DELETE_ATOMS_H
|
|
|
|
#include "command.h"
|
|
#include <map>
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class DeleteAtoms : public Command {
|
|
public:
|
|
DeleteAtoms(class LAMMPS *);
|
|
void command(int, char **) override;
|
|
|
|
private:
|
|
int *dlist;
|
|
int allflag, compress_flag, bond_flag, mol_flag;
|
|
std::map<tagint, int> *hash;
|
|
|
|
void delete_group(int, char **);
|
|
void delete_region(int, char **);
|
|
void delete_overlap(int, char **);
|
|
void delete_random(int, char **);
|
|
void delete_variable(int, char **);
|
|
|
|
void delete_bond();
|
|
void delete_molecule();
|
|
void recount_topology();
|
|
void options(int, char **);
|
|
|
|
inline int sbmask(int j) const { return j >> SBBITS & 3; }
|
|
|
|
// callback functions for ring communication
|
|
|
|
static void bondring(int, char *, void *);
|
|
static void molring(int, char *, void *);
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|