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pair_quip.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 PAIR_CLASS

	PairStyle(quip,PairQUIP)

	#else

	#ifndef LMP_PAIR_QUIP_H
	#define LMP_PAIR_QUIP_H

	#include "pair.h"

	extern "C"
	{
	int quip_lammps_api_version();
	void quip_lammps_wrapper(int, 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