67 lines
1.5 KiB
C++
67 lines
1.5 KiB
C++
/* -*- 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
|
|
|
|
*/
|