/* ---------------------------------------------------------------------- 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. ------------------------------------------------------------------------- */ #ifndef COMPUTE_TEMP_RAMP_H #define COMPUTE_TEMP_RAMP_H #include "compute.h" namespace LAMMPS_NS { class ComputeTempRamp : public Compute { public: ComputeTempRamp(class LAMMPS *, int, char **); ~ComputeTempRamp(); void init(); 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,fix_dof; double tfactor,xscale,yscale,zscale; double vbias[3]; // stored velocity bias for one atom double **vbiasall; // stored velocity bias for all atoms int maxbias; // size of vbiasall array void dof_compute(); }; } #endif