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Changed to different check_local()

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This commit is contained in:
Aidan Thompson
2021-07-14 13:35:05 -06:00
parent 4c22f094de
commit 07db7a4095
3 changed files with 63 additions and 21 deletions
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6
src/SNAP/compute_sna_grid.cpp
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@ -231,10 +231,10 @@ void ComputeSNAGrid::compute_array()
gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = 0.5*bi*bi;
// upper-triangular elements of quadratic matrix
// upper-triangular elements of quadratic matrix
for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bi*snaptr->blist[jcoeff];
for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
gridlocal[size_array_cols_base+ncount++][iz][iy][ix] = bi*snaptr->blist[jcoeff];
}
}
}

75
src/compute_grid.cpp
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@ -53,6 +53,7 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
size_array_rows = ngrid = nx*ny*nz;
size_array_cols_base = 3;
gridlocal_allocated = 0;
}
/* ---------------------------------------------------------------------- */
@ -61,7 +62,8 @@ ComputeGrid::~ComputeGrid()
{
memory->destroy(grid);
memory->destroy(local_flags);
memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
if (gridlocal_allocated)
memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
}
/* ---------------------------------------------------------------------- */
@ -101,28 +103,59 @@ void ComputeGrid::grid2x(int igrid, double *x)
}
/* ----------------------------------------------------------------------
convert global array index to box coords
------------------------------------------------------------------------- */
void ComputeGrid::grid2ix(int igrid, int& ix, int& iy, int& iz)
{
iz = igrid / (nx*ny);
igrid -= iz * (nx*ny);
iy = igrid / nx;
igrid -= iy * nx;
ix = igrid;
}
// /* ----------------------------------------------------------------------
// check if grid point is local
// ------------------------------------------------------------------------- */
// int ComputeGrid::check_local(int igrid)
// {
// double x[3];
// int iz = igrid / (nx*ny);
// igrid -= iz * (nx*ny);
// int iy = igrid / nx;
// igrid -= iy * nx;
// int ix = igrid;
// x[0] = ix*delx;
// x[1] = iy*dely;
// x[2] = iz*delz;
// int islocal =
// x[0] >= sublo[0] && x[0] < subhi[0] &&
// x[1] >= sublo[1] && x[1] < subhi[1] &&
// x[2] >= sublo[2] && x[2] < subhi[2];
// return islocal;
// }
/* ----------------------------------------------------------------------
check if grid point is local
------------------------------------------------------------------------- */
int ComputeGrid::check_local(int igrid)
{
double x[3];
int ix, iy, iz;
int iz = igrid / (nx*ny);
igrid -= iz * (nx*ny);
int iy = igrid / nx;
igrid -= iy * nx;
int ix = igrid;
x[0] = ix*delx;
x[1] = iy*dely;
x[2] = iz*delz;
grid2ix(igrid, ix, iy, iz);
int islocal =
x[0] >= sublo[0] && x[0] < subhi[0] &&
x[1] >= sublo[1] && x[1] < subhi[1] &&
x[2] >= sublo[2] && x[2] < subhi[2];
ix >= nxlo && ix <= nxhi &&
iy >= nylo && iy <= nyhi &&
iz >= nzlo && iz <= nzhi;
return islocal;
}
@ -153,7 +186,7 @@ void ComputeGrid::assign_local_flags()
local_flags[igrid] = 1;
else {
local_flags[igrid] = 0;
memset(grid[igrid],0,size_array_cols);
memset(grid[igrid],0,size_array_cols * sizeof(double));
}
}
}
@ -168,12 +201,16 @@ void ComputeGrid::allocate()
memory->destroy(grid);
memory->destroy(local_flags);
memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
if (gridlocal_allocated)
memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
memory->create(grid,size_array_rows,size_array_cols,"grid:grid");
memory->create(gridall,size_array_rows,size_array_cols,"grid:gridall");
memory->create(local_flags,size_array_rows,"grid:local_flags");
memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
nxlo,nxhi,"grid:gridlocal");
if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
gridlocal_allocated = 1;
memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
nxlo,nxhi,"grid:gridlocal");
}
array = gridall;
}
@ -234,6 +271,8 @@ void ComputeGrid::set_grid_local()
nzhi = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
ngridlocal = (nxhi - nxlo + 1) * (nyhi - nylo + 1) * (nzhi - nzlo + 1);
printf("me = %d n = %d x %d %d y %d %d z %d %d \n", comm->me, ngridlocal, nxlo, nxhi, nylo, nyhi, nzlo, nzhi);
}
/* ----------------------------------------------------------------------

3
src/compute_grid.h
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@ -47,8 +47,11 @@ class ComputeGrid : public Compute {
double cutmax; // largest cutoff distance
int size_array_cols_base; // number of columns used for coords, etc.
int *local_flags; // local flag for each grid point
int gridlocal_allocated; // shows if gridlocal allocated
void allocate();
void grid2x(int, double*); // convert grid point to coord
void grid2ix(int, int&, int&, int&); // convert grid point to ix, iy, iz
void assign_coords(); // assign coords for grid
void assign_local_flags(); // set local flag for each grid point
int check_local(int); // check if grid point is local