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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11044 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-11-22 17:14:39 +00:00
parent 0ee331d2a7
commit 8ff753d958
44 changed files with 616 additions and 25 deletions
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27
src/pair_morse.cpp
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@ -26,7 +26,10 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairMorse::PairMorse(LAMMPS *lmp) : Pair(lmp) {}
PairMorse::PairMorse(LAMMPS *lmp) : Pair(lmp)
{
writedata = 1;
}
/* ---------------------------------------------------------------------- */
@ -305,6 +308,28 @@ void PairMorse::read_restart_settings(FILE *fp)
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void PairMorse::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d %g %g %g\n",i,d0[i][i],alpha[i][i],r0[i][i]);
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void PairMorse::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp,"%d %d %g %g %g %g\n",
i,j,d0[i][j],alpha[i][j],r0[i][j],cut[i][j]);
}
/* ---------------------------------------------------------------------- */
double PairMorse::single(int i, int j, int itype, int jtype, double rsq,