neb.h
d5aa03447baelammm-master-deprecated

neb.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 COMMAND_CLASS

			CommandStyle(neb,NEB)

			#else

			#ifndef LMP_NEB_H
			#define LMP_NEB_H

			#include "stdio.h"
			#include "pointers.h"

			namespace LAMMPS_NS {

			class NEB : protected Pointers {
			public:
			NEB(class LAMMPS *);
			~NEB();
			void command(int, char **);

			private:
			int me,me_universe; // my proc ID in world and universe
			int ireplica,nreplica;
			MPI_Comm uworld;
			MPI_Comm roots; // MPI comm with 1 root proc from each world
			FILE *fp;
			int compressed;

			class FixNEB *fneb;
			double **all; // PE,plen,nlen from each replica
			double *rdist; // normalize reaction distance, 0 to 1

			void readfile(char *);
			void open(char *);
			void print_status();
			};

			}

			#endif
			#endif