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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14868 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-04-22 17:54:49 +00:00
parent 184d5dc0f0
commit 08271a0200
12 changed files with 272 additions and 39 deletions
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20
src/pair_zero.cpp
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@ -30,7 +30,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairZero::PairZero(LAMMPS *lmp) : Pair(lmp) {}
PairZero::PairZero(LAMMPS *lmp) : Pair(lmp), coeffflag(1) {}
/* ---------------------------------------------------------------------- */
@ -49,7 +49,7 @@ void PairZero::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
if (vflag_fdotr) virial_fdotr_compute();
}
@ -77,13 +77,17 @@ void PairZero::allocate()
void PairZero::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR,"Illegal pair_style command");
if ((narg != 1) && (narg != 2))
error->all(FLERR,"Illegal pair_style command");
cut_global = force->numeric(FLERR,arg[0]);
if (narg == 2) {
if (strcmp("nocoeff",arg[1]) == 0) coeffflag=0;
else error->all(FLERR,"Illegal pair_style command");
}
// reset cutoffs that have been explicitly set
allocate();
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
@ -96,8 +100,9 @@ void PairZero::settings(int narg, char **arg)
void PairZero::coeff(int narg, char **arg)
{
if (narg < 2 || narg > 3)
if ((narg < 2) || (coeffflag && narg > 3))
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo,ihi,jlo,jhi;
@ -105,7 +110,7 @@ void PairZero::coeff(int narg, char **arg)
force->bounds(arg[1],atom->ntypes,jlo,jhi);
double cut_one = cut_global;
if (narg == 3) cut_one = force->numeric(FLERR,arg[2]);
if (coeffflag && (narg == 3)) cut_one = force->numeric(FLERR,arg[2]);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
@ -180,6 +185,7 @@ void PairZero::read_restart(FILE *fp)
void PairZero::write_restart_settings(FILE *fp)
{
fwrite(&cut_global,sizeof(double),1,fp);
fwrite(&coeffflag,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
@ -191,7 +197,9 @@ void PairZero::read_restart_settings(FILE *fp)
int me = comm->me;
if (me == 0) {
fread(&cut_global,sizeof(double),1,fp);
fread(&coeffflag,sizeof(int),1,fp);
}
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&coeffflag,1,MPI_INT,0,world);
}