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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_NTOPO_H
#define LMP_NTOPO_H
#include "pointers.h"
namespace LAMMPS_NS {
class NTopo : protected Pointers {
public:
int nbondlist,nanglelist,ndihedrallist,nimproperlist;
int **bondlist,**anglelist,**dihedrallist,**improperlist;
NTopo(class LAMMPS *);
virtual ~NTopo();
virtual void build() = 0;
bigint memory_usage();
protected:
int me,nprocs;
int maxbond,maxangle,maxdihedral,maximproper;
int cluster_check; // copy from Neighbor
void allocate_bond();
void allocate_angle();
void allocate_dihedral();
void allocate_improper();
void bond_check();
void angle_check();
void dihedral_check(int, int **);
};
}
#endif
/* ERROR/WARNING messages:
E: Bond extent > half of periodic box length
UNDOCUMENTED
E: Angle extent > half of periodic box length
UNDOCUMENTED
E: Dihedral/improper extent > half of periodic box length
UNDOCUMENTED
*/