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Modify to accept NULL for pair_coeff

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This commit is contained in:
Mingjian Wen
2019-04-17 21:34:55 -05:00
parent f27ed871f9
commit 4621af4b9d
1 changed files with 31 additions and 19 deletions
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50
src/USER-MISC/pair_drip.cpp
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@ -49,6 +49,7 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
manybody_flag = 1;
params = NULL;
nearest3neigh = NULL;
@ -106,14 +107,9 @@ void PairDRIP::allocate()
allocated = 1;
int n = atom->ntypes;
// MOVE init of setflag ot other places; se pair_sw
memory->create(setflag,n+1,n+1,"pair:setflag");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
memory->create(cutsq,n+1,n+1,"pair:cutsq");
map = new int[atom->ntypes+1];
map = new int[n+1];
}
/* ----------------------------------------------------------------------
@ -135,13 +131,14 @@ void PairDRIP::coeff(int narg, char **arg)
{
int i,j,n;
if (narg != 3 + atom->ntypes)
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo,ihi,jlo,jhi;
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
if (narg != 3 + atom->ntypes)
error->all(FLERR,"Incorrect args for pair coefficients");
// insure I,J args are * *
if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
error->all(FLERR,"Incorrect args for pair coefficients");
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if NULL
@ -174,13 +171,20 @@ void PairDRIP::coeff(int narg, char **arg)
read_file(arg[2]);
// clear setflag since coeff() called once with I,J = * *
n = atom->ntypes;
for (i = 1; i <= n; i++)
for (j = i; j <= n; j++)
setflag[i][j] = 0;
int count = 0;
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) {
setflag[i][j] = 1;
count++;
}
}
for (i = 1; i <= n; i++)
for (j = i; j <= n; j++)
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
count++;
}
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
}
@ -601,7 +605,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
void PairDRIP::find_nearest3neigh()
{
int i, j, ii, jj, n, allnum, jnum, itype, jtype;
int i, j, ii, jj, n, allnum, jnum, itype, jtype, size;
double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
int *ilist, *jlist, *numneigh, **firstneigh;
@ -614,12 +618,19 @@ void PairDRIP::find_nearest3neigh()
numneigh = list->numneigh;
firstneigh = list->firstneigh;
size = allnum;
memory->destroy(nearest3neigh);
memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh");
memory->create(nearest3neigh, size, 3, "pair:nearest3neigh");
for (ii = 0; ii < allnum; ii++) {
i = ilist[ii];
// If "NULL" used in pair_coeff, i could be larger than allnum
if (i >= size) {
size = i+1;
memory->grow(nearest3neigh, size, 3, "pair:nearest3neigh");
}
n = 0;
xtmp = x[i][0];
ytmp = x[i][1];
@ -682,6 +693,7 @@ void PairDRIP::find_nearest3neigh()
nearest3neigh[i][2] = nb3;
}
} // loop over ii
}
/* ---------------------------------------------------------------------- */