compute_temp_drude.h
493f9c469b7alammm-master-deprecated

compute_temp_drude.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(temp/drude,ComputeTempDrude)

			#else

			#ifndef LMP_COMPUTE_TEMP_DRUDE_H
			#define LMP_COMPUTE_TEMP_DRUDE_H

			#include "compute.h"
			#include "fix_drude.h"

			namespace LAMMPS_NS {

			class ComputeTempDrude : public Compute {
			public:
			ComputeTempDrude(class LAMMPS , int, char *);
			~ComputeTempDrude();
			void init();
			void setup();
			void compute_vector();
			double compute_scalar();
			int modify_param(int, char **);

			private:
			int fix_dof;
			FixDrude * fix_drude;
			char *id_temp;
			class Compute *temperature;
			bigint dof_core, dof_drude;
			double kineng_core, kineng_drude;
			double temp_core, temp_drude;

			void dof_compute();

			};

			}

			#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.

			*/