fix_gaussflow.h
2e7404c96c42lammps-icms

fix_gaussflow.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.

			Contributing authors: Steven E. Strong and Joel D. Eaves
			Joel.Eaves@Colorado.edu
			------------------------------------------------------------------------- */
			#ifdef FIX_CLASS

			FixStyle(gaussFlow,FixGaussFlow)

			#else

			#ifndef LMP_FIX_GAUSSFLOW_H
			#define LMP_FIX_GAUSSFLOW_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixGaussFlow : public Fix {
			public:
			FixGaussFlow(class LAMMPS , int, char *);
			int setmask();
			double compute_scalar();
			double compute_vector(int n);
			void post_force(int);
			void setup(int);

			protected:
			int dimension;
			bool flow[3]; //flag if each direction is conserved
			double a_app[3]; //applied acceleration
			double mTot; //total mass of constrained group
			double f_tot[3]; //total applied force
			double peAdded; //total added energy per proc
			double pe_tot; //total added energy
			bool force_flag; //if force has been computed this timestep already
			double dt; //timestep
			bool workflag; //if calculate work done by fix

			};

			}

			#endif
			#endif