compute_dihedral_local.h
3d36d38a5183lammm-master

compute_dihedral_local.h
View Options

			/* ----------------------------------------------------------------------
			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(dihedral/local,ComputeDihedralLocal)

			#else

			#ifndef LMP_COMPUTE_DIHEDRAL_LOCAL_H
			#define LMP_COMPUTE_DIHEDRAL_LOCAL_H

			#include "compute.h"

			namespace LAMMPS_NS {

			class ComputeDihedralLocal : public Compute {
			public:
			ComputeDihedralLocal(class LAMMPS , int, char *);
			~ComputeDihedralLocal();
			void init();
			void compute_local();
			double memory_usage();

			private:
			int nvalues,pflag;
			int ncount;

			int nmax;
			double *vector;
			double **array;

			int compute_dihedrals(int);
			void reallocate(int);
			};

			}

			#endif
			#endif