Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F76272279
ntopo.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Wed, Aug 7, 03:05
Size
1 KB
Mime Type
text/x-c
Expires
Fri, Aug 9, 03:05 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
19688268
Attached To
rLAMMPS lammps
ntopo.h
View Options
/* -*- 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:
enum{IGNORE,WARN,ERROR}; // same as thermo.cpp
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:
*/
Event Timeline
Log In to Comment