Fixed a few more problems, but still no joy

This commit is contained in:
LOFT
2021-10-29 06:34:32 -06:00
parent 6d5506353b
commit dcf521be53
3 changed files with 5 additions and 7 deletions

View File

@ -34,9 +34,10 @@
using namespace LAMMPS_NS;
PairSNAGrid::PairSNAGrid(LAMMPS *lmp) :
PairGrid(lmp), cutsq(nullptr),
PairGrid(lmp),
radelem(nullptr), wjelem(nullptr)
{
snaptr = nullptr;
}
/* ---------------------------------------------------------------------- */

View File

@ -37,13 +37,10 @@ class PairSNAGrid : public PairGrid {
private:
int ncoeff;
double **cutsq;
class NeighList *list;
double rcutfac;
double *radelem;
double *wjelem;
int *map; // map types to [0,nelements)
int nelements;
class SNA *snaptr;
int quadraticflag;
int twojmax, switchflag, bzeroflag, bnormflag;

View File

@ -36,7 +36,6 @@ PairGrid::PairGrid(LAMMPS *lmp) :
manybody_flag = 1;
centroidstressflag = CENTROID_NOTAVAIL;
ndesc = 0;
ngridlocal = 0;
@ -62,7 +61,7 @@ PairGrid::~PairGrid()
void PairGrid::setup()
{
printf("Hello, world! C\n");
deallocate_grid();
// deallocate_grid();
printf("Hello, world! D\n");
set_grid_global();
printf("Hello, world! E\n");
@ -70,7 +69,7 @@ void PairGrid::setup()
printf("Hello, world! F\n");
allocate_grid();
printf("Hello, world! G\n");
assign_coords();
// assign_coords();
printf("Hello, world! H\n");
}
@ -273,6 +272,7 @@ void PairGrid::allocate()
memory->create(cutsq,n+1,n+1,"pair:cutsq");
map = new int[n+1];
printf("Allocated!\n");
}
/* ----------------------------------------------------------------------