compute_temp_ramp.h
7518fae9bcfflammps-icms

compute_temp_ramp.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/ramp,ComputeTempRamp)

			#else

			#ifndef LMP_COMPUTE_TEMP_RAMP_H
			#define LMP_COMPUTE_TEMP_RAMP_H

			#include "compute.h"

			namespace LAMMPS_NS {

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

			void remove_bias(int, double *);
			void remove_bias_all();
			void restore_bias(int, double *);
			void restore_bias_all();
			double memory_usage();

			private:
			int coord_dim;
			double coord_lo,coord_hi;
			int v_dim;
			double v_lo,v_hi;
			int scaleflag;
			double tfactor,xscale,yscale,zscale;

			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.

			*/