152 lines
3.5 KiB
C++
152 lines
3.5 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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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// clang-format off
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CommandStyle(create_bonds,CreateBonds);
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// clang-format on
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#else
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#ifndef LMP_CREATE_BONDS_H
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#define LMP_CREATE_BONDS_H
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#include "command.h"
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namespace LAMMPS_NS {
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class CreateBonds : public Command {
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public:
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CreateBonds(class LAMMPS *);
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void command(int, char **) override;
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private:
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int igroup, group1bit, group2bit;
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int btype, atype, dtype;
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tagint batom1, batom2, aatom1, aatom2, aatom3, datom1, datom2, datom3, datom4;
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double rmin, rmax;
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void many();
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void single_bond();
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void single_angle();
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void single_dihedral();
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void single_improper();
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Create_bonds command before simulation box is defined
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Self-explanatory.
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E: Cannot use create_bonds unless atoms have IDs
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This command requires a mapping from global atom IDs to local atoms,
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but the atoms that have been defined have no IDs.
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E: Cannot use create_bonds with non-molecular system
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Self-explanatory.
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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 find create_bonds group ID
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Self-explanatory.
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E: Invalid bond type in create_bonds command
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Self-explanatory.
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E: Cannot use special no with create_bonds many
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UNDOCUMENTED
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E: Invalid angle type in create_bonds command
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UNDOCUMENTED
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E: Invalid dihedral type in create_bonds command
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UNDOCUMENTED
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E: Invalid improper type in create_bonds command
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UNDOCUMENTED
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E: Create_bonds requires a pair style be defined
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Self-explanatory.
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E: Create_bonds max distance > neighbor cutoff
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Can only create bonds for atom pairs that will be in neighbor list.
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W: Create_bonds max distance > 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 no bond can be created between them.
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E: Create_bonds command requires special_bonds 1-2 weights be 0.0
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This is so that atom pairs that are already bonded to not appear in
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the neighbor list.
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E: Create_bonds command requires no kspace_style be defined
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This is so that atom pairs that are already bonded to not appear
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in the neighbor list.
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E: New bond exceeded bonds per atom in create_bonds
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See the read_data command for info on setting the "extra bond per
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atom" header value to allow for additional bonds to be formed.
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E: Create_bonds single/bond atoms do not exist
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UNDOCUMENTED
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E: Create_bonds single/angle atoms do not exist
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UNDOCUMENTED
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E: New angle exceeded angles per atom in create_bonds
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UNDOCUMENTED
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E: Create_bonds single/dihedral atoms do not exist
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UNDOCUMENTED
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E: New dihedral exceeded dihedrals per atom in create_bonds
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UNDOCUMENTED
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E: Create_bonds single/improper atoms do not exist
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UNDOCUMENTED
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E: New improper exceeded impropers per atom in create_bonds
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UNDOCUMENTED
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*/
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