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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14926 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-05-03 16:01:16 +00:00
parent ee668fce7f
commit bccca1c712
2 changed files with 36 additions and 6 deletions
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40
src/pair_zero.cpp
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@ -30,7 +30,10 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairZero::PairZero(LAMMPS *lmp) : Pair(lmp), coeffflag(1) {} PairZero::PairZero(LAMMPS *lmp) : Pair(lmp) {
coeffflag=1;
writedata=1;
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -65,7 +68,7 @@ void PairZero::allocate()
memory->create(setflag,n+1,n+1,"pair:setflag"); memory->create(setflag,n+1,n+1,"pair:setflag");
for (int i = 1; i <= n; i++) for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++) for (int j = i; j <= n; j++)
setflag[i][j] = 1; setflag[i][j] = 0;
memory->create(cutsq,n+1,n+1,"pair:cutsq"); memory->create(cutsq,n+1,n+1,"pair:cutsq");
memory->create(cut,n+1,n+1,"pair:cut"); memory->create(cut,n+1,n+1,"pair:cut");
@ -88,10 +91,12 @@ void PairZero::settings(int narg, char **arg)
// reset cutoffs that have been explicitly set // reset cutoffs that have been explicitly set
int i,j; if (allocated) {
for (i = 1; i <= atom->ntypes; i++) int i,j;
for (j = i+1; j <= atom->ntypes; j++) for (i = 1; i <= atom->ntypes; i++)
cut[i][j] = cut_global; for (j = i+1; j <= atom->ntypes; j++)
cut[i][j] = cut_global;
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -116,6 +121,7 @@ void PairZero::coeff(int narg, char **arg)
for (int i = ilo; i <= ihi; i++) { for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) { for (int j = MAX(jlo,i); j <= jhi; j++) {
cut[i][j] = cut_one; cut[i][j] = cut_one;
setflag[i][j] = 1;
count++; count++;
} }
} }
@ -203,3 +209,25 @@ void PairZero::read_restart_settings(FILE *fp)
MPI_Bcast(&coeffflag,1,MPI_INT,0,world); MPI_Bcast(&coeffflag,1,MPI_INT,0,world);
} }
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void PairZero::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d\n",i);
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void PairZero::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\n",i,j,cut[i][j]);
}

2
src/pair_zero.h
View File

@ -46,6 +46,8 @@ class PairZero : public Pair {
void read_restart(FILE *); void read_restart(FILE *);
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
protected: protected:
double cut_global; double cut_global;