forked from lijiext/lammps
119 lines
3.0 KiB
C++
119 lines
3.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMMAND_CLASS
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CommandStyle(delete_atoms,DeleteAtoms)
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#else
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#ifndef LMP_DELETE_ATOMS_H
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#define LMP_DELETE_ATOMS_H
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#include "pointers.h"
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#include <map>
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namespace LAMMPS_NS {
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class DeleteAtoms : protected Pointers {
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public:
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DeleteAtoms(class LAMMPS *);
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void command(int, char **);
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private:
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int *dlist;
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int allflag,compress_flag,bond_flag,mol_flag;
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std::map<tagint,int> *hash;
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void delete_group(int, char **);
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void delete_region(int, char **);
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void delete_overlap(int, char **);
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void delete_porosity(int, char **);
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void delete_bond();
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void delete_molecule();
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void recount_topology();
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void options(int, char **);
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inline int sbmask(int j) const {
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return j >> SBBITS & 3;
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}
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// static variable for ring communication callback to access class data
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// callback functions for ring communication
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static DeleteAtoms *cptr;
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static void bondring(int, char *);
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static void molring(int, char *);
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Delete_atoms command before simulation box is defined
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The delete_atoms command cannot be used before a read_data,
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read_restart, or create_box command.
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Cannot use delete_atoms unless atoms have IDs
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Your atoms do not have IDs, so the delete_atoms command cannot be
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used.
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E: Could not find delete_atoms group ID
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Group ID used in the delete_atoms command does not exist.
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E: Could not find delete_atoms region ID
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Region ID used in the delete_atoms command does not exist.
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E: Delete_atoms requires a pair style be defined
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This is because atom deletion within a cutoff uses a pairwise
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neighbor list.
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E: Delete_atoms cutoff > max neighbor cutoff
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Can only delete atoms in atom pairs that will be in neighbor list.
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W: Delete_atoms cutoff > minimum neighbor cutoff
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This means atom pairs for some atom types may not be in the neighbor
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list and thus an atom in that pair cannot be deleted.
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E: Cannot delete_atoms bond yes for non-molecular systems
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Self-explanatory.
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E: Cannot use delete_atoms bond yes with atom_style template
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This is because the bonds for that atom style are hardwired in the
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molecule template.
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E: Delete_atoms mol yes requires atom attribute molecule
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Cannot use this option with a non-molecular system.
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*/
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