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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2888 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-06-22 21:26:19 +00:00
parent a9318bc28e
commit 9dd58eb8fc
2 changed files with 13 additions and 23 deletions
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29
src/REAX/fix_reax_bonds.cpp
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@ -21,8 +21,7 @@
#include "pair_reax_fortran.h" #include "pair_reax_fortran.h"
#include "atom.h" #include "atom.h"
#include "update.h" #include "update.h"
#include "domain.h" #include "force.h"
#include "lattice.h"
#include "modify.h" #include "modify.h"
#include "compute.h" #include "compute.h"
#include "input.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 (force->pair_match("reax",1) == NULL)
if (ntimestep % nevery > 0) return; error->all("Cannot use fix reax/bonds without pair_style reax");
// output result to file
OutputReaxBonds(ntimestep,fp);
fflush(fp);
} }
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- void FixReaxBonds::end_of_step()
memory usage of varatom and layer
------------------------------------------------------------------------- */
double FixReaxBonds::memory_usage()
{ {
double bytes = 0; OutputReaxBonds(update->ntimestep,fp);
return bytes; 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; int i = 0;
if (r>0.0) i = static_cast<int>(r+0.5); if (r>0.0) i = static_cast<int>(r+0.5);

7
src/REAX/fix_reax_bonds.h
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@ -24,18 +24,17 @@ class FixReaxBonds : public Fix {
FixReaxBonds(class LAMMPS *, int, char **); FixReaxBonds(class LAMMPS *, int, char **);
~FixReaxBonds(); ~FixReaxBonds();
int setmask(); int setmask();
void init() {} void init();
void setup(int); void setup(int);
void end_of_step(); void end_of_step();
double memory_usage();
void OutputReaxBonds(int, FILE*);
int nint(const double&);
private: private:
int me; int me;
int nfreq; int nfreq;
FILE *fp; FILE *fp;
void OutputReaxBonds(int, FILE*);
int nint(const double&);
}; };
} }