pair_quip.h
775e8f3cc8f5lammm-master-deprecated

pair_quip.h
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			/* ----------------------------------------------------------------------
			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 PAIR_CLASS

			PairStyle(quip,PairQUIP)

			#else

			#ifndef LMP_PAIR_QUIP_H
			#define LMP_PAIR_QUIP_H

			#include "pair.h"

			extern "C"
			{
			void quip_lammps_wrapper(int, int, int*,
			int, int, int*,
			int, int, double*,
			int, int, double*,
			double, double, double, double, double*);
			void quip_lammps_potential_initialise(int, int, double, char, int, char, int*);
			}

			namespace LAMMPS_NS {

			class PairQUIP : public Pair {
			public:
			PairQUIP(class LAMMPS *);
			~PairQUIP();

			void compute(int, int);
			void settings(int, char **);
			void coeff(int, char **);
			void init_style();
			double init_one(int, int);
			void allocate();

			private:
			double cutoff;
			int* quip_potential;
			int n_quip_potential;
			int *map; // mapping from atom types to elements
			char *quip_file; // mapping from atom types to elements
			int n_quip_file;
			char *quip_string; // mapping from atom types to elements
			int n_quip_string;

			};

			}

			#endif
			#endif