#ifdef FIX_CLASS FixStyle(subsys/min,FixSubsysMin) // This registers this fix class with LAMMPS. #else #ifndef LMP_FIX_SUBSYS_MIN_H // These are header guards. #define LMP_FIX_SUBSYS_MIN_H // These are header guards. #include "fix.h" // Must have this because our FixDudeNEW is derived from Fix... #include "fix_drude.h" namespace LAMMPS_NS { class FixSubsysMin : public Fix { // The contents of your class go here i.e. member variables and methods etc... public: double etol; double ftol; long int ndrd; void pre_force(int vflag); void setup_pre_force(); int setmask(); virtual ~FixSubsysMin(); int pair_compute_flag; int stop_condition; char *stopstr; FixSubsysMin(class LAMMPS *, int, char **); void init(); protected: char frzgrp[80]; int mymaxiter; FixDrude * fix_drude; class FixSetForce *fix_setforce; // fix that stores auxiliary data int freeze; char freeze_group[80]; int first_time; int on_fire; void zero_subsys_vel(); double **save_v; void allocate(); void save_velocities(); void copy_velocities(); void copy_velocities(double **out, double **in); void restore_velocities(); }; } #endif #endif