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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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26
src/pair_soft.cpp
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@ -30,7 +30,10 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
PairSoft::PairSoft(LAMMPS *lmp) : Pair(lmp) {}
PairSoft::PairSoft(LAMMPS *lmp) : Pair(lmp)
{
writedata = 1;
}
/* ---------------------------------------------------------------------- */
@ -281,6 +284,27 @@ void PairSoft::read_restart_settings(FILE *fp)
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void PairSoft::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d %g\n",i,prefactor[i][i]);
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void PairSoft::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\n",i,j,prefactor[i][j],cut[i][j]);
}
/* ---------------------------------------------------------------------- */
double PairSoft::single(int i, int j, int itype, int jtype, double rsq,