diff --git a/src/REAX/fix_reax_bonds.cpp b/src/REAX/fix_reax_bonds.cpp index 8feda2d963..17f24f9e9e 100644 --- a/src/REAX/fix_reax_bonds.cpp +++ b/src/REAX/fix_reax_bonds.cpp @@ -21,8 +21,7 @@ #include "pair_reax_fortran.h" #include "atom.h" #include "update.h" -#include "domain.h" -#include "lattice.h" +#include "force.h" #include "modify.h" #include "compute.h" #include "input.h" @@ -81,28 +80,20 @@ void FixReaxBonds::setup(int vflag) /* ---------------------------------------------------------------------- */ -void FixReaxBonds::end_of_step() +void FixReaxBonds::init() { - // skip if not step which requires doing something + // insure ReaxFF is defined - int ntimestep = update->ntimestep; - if (ntimestep % nevery > 0) return; - - // output result to file - - OutputReaxBonds(ntimestep,fp); - fflush(fp); + if (force->pair_match("reax",1) == NULL) + error->all("Cannot use fix reax/bonds without pair_style reax"); } +/* ---------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- - memory usage of varatom and layer -------------------------------------------------------------------------- */ - -double FixReaxBonds::memory_usage() +void FixReaxBonds::end_of_step() { - double bytes = 0; - return bytes; + OutputReaxBonds(update->ntimestep,fp); + fflush(fp); } /* ---------------------------------------------------------------------- */ @@ -234,7 +225,7 @@ void FixReaxBonds::OutputReaxBonds(int timestep, FILE *fp) /* ---------------------------------------------------------------------- */ -int FixReaxBonds::nint(const double& r) +int FixReaxBonds::nint(const double &r) { int i = 0; if (r>0.0) i = static_cast(r+0.5); diff --git a/src/REAX/fix_reax_bonds.h b/src/REAX/fix_reax_bonds.h index 0e58898f3a..21a0100a56 100644 --- a/src/REAX/fix_reax_bonds.h +++ b/src/REAX/fix_reax_bonds.h @@ -24,18 +24,17 @@ class FixReaxBonds : public Fix { FixReaxBonds(class LAMMPS *, int, char **); ~FixReaxBonds(); int setmask(); - void init() {} + void init(); void setup(int); void end_of_step(); - double memory_usage(); - void OutputReaxBonds(int, FILE*); - int nint(const double&); private: int me; int nfreq; FILE *fp; + void OutputReaxBonds(int, FILE*); + int nint(const double&); }; }