78 lines
1.7 KiB
C++
78 lines
1.7 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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifdef COMPUTE_CLASS
|
|
|
|
ComputeStyle(sna/atom,ComputeSNAAtom)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_SNA_ATOM_H
|
|
#define LMP_COMPUTE_SNA_ATOM_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputeSNAAtom : public Compute {
|
|
public:
|
|
ComputeSNAAtom(class LAMMPS *, int, char **);
|
|
~ComputeSNAAtom();
|
|
void init();
|
|
void init_list(int, class NeighList *);
|
|
void compute_peratom();
|
|
double memory_usage();
|
|
|
|
private:
|
|
int nmax;
|
|
int ncoeff;
|
|
double **cutsq;
|
|
class NeighList *list;
|
|
double **sna;
|
|
double rcutfac;
|
|
double *radelem;
|
|
double *wjelem;
|
|
int * map; // map types to [0,nelements)
|
|
int nelements, chemflag;
|
|
class SNA* snaptr;
|
|
double cutmax;
|
|
int quadraticflag;
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
E: Illegal ... command
|
|
|
|
Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command. You can use -echo screen as a
|
|
command-line option when running LAMMPS to see the offending line.
|
|
|
|
E: Compute sna/atom requires a pair style be defined
|
|
|
|
Self-explanatory.
|
|
|
|
E: Compute sna/atom cutoff is longer than pairwise cutoff
|
|
|
|
Self-explanatory.
|
|
|
|
W: More than one compute sna/atom
|
|
|
|
Self-explanatory.
|
|
|
|
*/
|