compute_damage_atom.h
b71eaa9e1d70lammm-master-deprecated

compute_damage_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(damage/atom,ComputeDamageAtom)

			#else

			#ifndef LMP_COMPUTE_DAMAGE_ATOM_H
			#define LMP_COMPUTE_DAMAGE_ATOM_H

			#include "compute.h"

			namespace LAMMPS_NS {

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

			private:
			int nmax;
			double *damage;
			int ifix_peri;
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Illegal ... command

			Self-explanatory. Check the input script syntax and compare to the
			documentation for the command. You can use -echo screen as a
			command-line option when running LAMMPS to see the offending line.

			W: More than one compute damage/atom

			It is not efficient to use compute ke/atom more than once.

			E: Compute damage/atom requires peridynamic potential

			Damage is a Peridynamic-specific metric. It requires you
			to be running a Peridynamics simulation.

			*/