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

View File

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

View File

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