fix_drude_transform.h
4a7d389f42a4lammps-icms

fix_drude_transform.h
View Options

			/* -- 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 FIX_CLASS

			FixStyle(drude/transform/direct,FixDrudeTransform<false>)
			FixStyle(drude/transform/inverse,FixDrudeTransform<true>)

			#else

			#ifndef LMP_FIX_DRUDE_TRANSFORM_H
			#define LMP_FIX_DRUDE_TRANSFORM_H

			#include "fix.h"
			#include "fix_drude.h"

			namespace LAMMPS_NS {

			template <bool inverse>
			class FixDrudeTransform : public Fix {
			public:
			FixDrudeTransform<inverse>(class LAMMPS , int, char *);
			~FixDrudeTransform<inverse>();
			int setmask();
			void init();
			void setup(int vflag);
			void reduced_to_real();
			void real_to_reduced();
			void initial_integrate(int vflag);
			void final_integrate();
			int pack_forward_comm(int n, int list, double buf, int pbc_flag, int *pbc);
			void unpack_forward_comm(int n, int first, double *buf);
			protected:
			double * mcoeff;
			FixDrude * fix_drude;
			};

			}

			#endif
			#endif