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Removed unneeded member functions and data

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This commit is contained in:
Aidan Thompson
2022-06-15 18:59:48 -06:00
parent 9ca91bfe80
commit 8004f8bf0f
2 changed files with 9 additions and 89 deletions
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92
src/compute_grid.cpp
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@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), grid(nullptr), gridall(nullptr), local_flags(nullptr), gridlocal(nullptr)
Compute(lmp, narg, arg), grid(nullptr), gridall(nullptr), gridlocal(nullptr)
{
if (narg < 6) error->all(FLERR,"Illegal compute grid command");
@ -77,8 +77,6 @@ void ComputeGrid::setup()
set_grid_global();
set_grid_local();
allocate();
assign_coords();
assign_local_flags();
}
/* ----------------------------------------------------------------------
@ -101,91 +99,18 @@ 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)
{
int ix, iy, iz;
grid2ix(igrid, ix, iy, iz);
int islocal =
ix >= nxlo && ix <= nxhi &&
iy >= nylo && iy <= nyhi &&
iz >= nzlo && iz <= nzhi;
return islocal;
}
/* ----------------------------------------------------------------------
copy coords to global array
------------------------------------------------------------------------- */
void ComputeGrid::assign_coords()
void ComputeGrid::assign_coords_all()
{
double x[3];
for (int igrid = 0; igrid < ngrid; igrid++) {
grid2x(igrid,x);
grid[igrid][0] = x[0];
grid[igrid][1] = x[1];
grid[igrid][2] = x[2];
}
}
/* ----------------------------------------------------------------------
copy coords to global array
------------------------------------------------------------------------- */
void ComputeGrid::assign_local_flags()
{
for (int igrid = 0; igrid < ngrid; igrid++) {
if (check_local(igrid))
local_flags[igrid] = 1;
else {
local_flags[igrid] = 0;
memset(grid[igrid],0,size_array_cols * sizeof(double));
}
gridall[igrid][0] = x[0];
gridall[igrid][1] = x[1];
gridall[igrid][2] = x[2];
}
}
@ -199,7 +124,6 @@ void ComputeGrid::allocate()
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");
if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
gridlocal_allocated = 1;
memory->create4d_offset(gridlocal,size_array_cols,nzlo,nzhi,nylo,nyhi,
@ -217,7 +141,6 @@ void ComputeGrid::deallocate()
{
memory->destroy(grid);
memory->destroy(gridall);
memory->destroy(local_flags);
if (gridlocal_allocated) {
gridlocal_allocated = 0;
memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
@ -322,8 +245,9 @@ void ComputeGrid::set_grid_local()
double ComputeGrid::memory_usage()
{
double nbytes = size_array_rows*size_array_cols *
sizeof(double); // grid
nbytes += size_array_rows*sizeof(int); // local_flags
sizeof(double); // grid
nbytes += size_array_rows*size_array_cols *
sizeof(double); // gridall
nbytes += size_array_cols*ngridlocal*sizeof(double); // gridlocal
return nbytes;
}

6
src/compute_grid.h
View File

@ -46,16 +46,12 @@ class ComputeGrid : public Compute {
int nargbase; // number of base class args
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(); // create arrays
void deallocate(); // free arrays
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
void assign_coords_all(); // assign coords for global grid
void set_grid_global(); // set global grid
void set_grid_local(); // set bounds for local grid
private: