compute_sna_atom.h
4a975dd8cf07lammm-master

compute_sna_atom.h
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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.
			------------------------------------------------------------------------- */

			#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, njmax, diagonalstyle;
			int ncoeff;
			double **cutsq;
			class NeighList *list;
			double **sna;
			double rcutfac;
			double *radelem;
			double *wjelem;
			class SNA** snaptr;
			double cutmax;

			};

			}

			#endif
			#endif