/* -*- 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/com,ComputeTempCOM) #else #ifndef LMP_COMPUTE_TEMP_COM_H #define LMP_COMPUTE_TEMP_COM_H #include "compute.h" namespace LAMMPS_NS { class ComputeTempCOM : public Compute { public: ComputeTempCOM(class LAMMPS *, int, char **); ~ComputeTempCOM(); 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(); private: int fix_dof; double tfactor,masstotal; 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. */