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bspline derivatives

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Anton Ljungdahl 2024-11-01 20:33:05 +01:00
parent 9e3c1a11b1
commit b950d90719
20 changed files with 1824 additions and 86 deletions
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.gitignore vendored
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*.rdi
*.pdb
*.ctm
.ipynb_checkpoints

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25
out/dBsplines_knots.dat Normal file
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0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00

BIN
out/grid.bin Normal file
View File

Binary file not shown.

100
out/grid.dat Normal file
View File

@ -0,0 +1,100 @@
0.000000e+00
1.000000e-01
2.000000e-01
3.000000e-01
4.000000e-01
5.000000e-01
6.000000e-01
7.000000e-01
8.000000e-01
9.000000e-01
1.000000e+00
1.100000e+00
1.200000e+00
1.300000e+00
1.400000e+00
1.500000e+00
1.600000e+00
1.700000e+00
1.800000e+00
1.900000e+00
2.000000e+00
2.100000e+00
2.200000e+00
2.300000e+00
2.400000e+00
2.500000e+00
2.600000e+00
2.700000e+00
2.800000e+00
2.900000e+00
3.000000e+00
3.100000e+00
3.200000e+00
3.300000e+00
3.400000e+00
3.500000e+00
3.600000e+00
3.700000e+00
3.800000e+00
3.900000e+00
4.000000e+00
4.100000e+00
4.200000e+00
4.300000e+00
4.400000e+00
4.500000e+00
4.600000e+00
4.700000e+00
4.800000e+00
4.900000e+00
5.000000e+00
5.100000e+00
5.200000e+00
5.300000e+00
5.400000e+00
5.500000e+00
5.600000e+00
5.700000e+00
5.800000e+00
5.900000e+00
6.000000e+00
6.100000e+00
6.200000e+00
6.300000e+00
6.400000e+00
6.500000e+00
6.600000e+00
6.700000e+00
6.800000e+00
6.900000e+00
7.000000e+00
7.100000e+00
7.200000e+00
7.300000e+00
7.400000e+00
7.500000e+00
7.600000e+00
7.700000e+00
7.800000e+00
7.900000e+00
8.000000e+00
8.100000e+00
8.200000e+00
8.300000e+00
8.400000e+00
8.500000e+00
8.600000e+00
8.700000e+00
8.800000e+00
8.900000e+00
9.000000e+00
9.100000e+00
9.200000e+00
9.300000e+00
9.400000e+00
9.500000e+00
9.600000e+00
9.700000e+00
9.800000e+00
1.000000e+01

24
out/knotpoints.dat Normal file
View File

@ -0,0 +1,24 @@
0.000000e+00
0.000000e+00
0.000000e+00
0.000000e+00
5.882353e-01
1.176471e+00
1.764706e+00
2.352941e+00
2.941176e+00
3.529412e+00
4.117647e+00
4.705882e+00
5.294118e+00
5.882353e+00
6.470588e+00
7.058824e+00
7.647059e+00
8.235294e+00
8.823529e+00
9.411765e+00
1.000000e+01
1.000000e+01
1.000000e+01
1.000000e+01

312
src/main.c
View File

@ -22,7 +22,10 @@
#define grid_file_path_bin "D:\\dev\\hf_again\\out\\grid.bin"
#define grid_file_path "D:\\dev\\hf_again\\out\\grid.dat"
#define knotpoints_file_path "D:\\dev\\hf_again\\out\\knotpoints.dat"
#define bspline_array_file_path "D:\\dev\\hf_again\\out\\bsplines.dat"
#define bspline_grid_array_file_path "D:\\dev\\hf_again\\out\\bsplines_grid.dat"
#define dBspline_grid_array_file_path "D:\\dev\\hf_again\\out\\dBsplines_grid.dat"
#define bspline_knots_array_file_path "D:\\dev\\hf_again\\out\\bsplines_knots.dat"
#define dBspline_knots_array_file_path "D:\\dev\\hf_again\\out\\dBsplines_knots.dat"
// Complex number with double precision
typedef struct Z64 Z64;
@ -51,7 +54,10 @@ struct BSplineCtx
U32 num_knotpoints;
U32 num_bsplines;
U32 num_phys_points;
F64 *bsplines;
F64 *bsplines_grid; // In grid points
F64 *dBsplines_grid; // First deriv in grid points
F64 *bsplines; // In knotpoints
F64 *dBsplines; // First deriv in knotpoints
};
typedef struct Orbital Orbital;
@ -84,7 +90,8 @@ struct GaussLegendre
global Grid g_grid = {0};
global BSplineCtx g_bspline_ctx = {0};
global GaussLegendre g_gauss_legendre = {0};
global Arena* g_base_arena = 0;
global U32 g_debug_bspline_matrix = 0;
function void
set_up_gauss_legendre_points(Arena* arena)
@ -127,11 +134,6 @@ set_up_gauss_legendre_points(Arena* arena)
}
function void
write_array_binary_F64(String8 path_to_file, F64 *values, U32 array_size)
{
@ -236,13 +238,30 @@ bspline_recursion(F64 x, U32 k, U32 i)
function F64
get_bspline_F64(F64 x_coord, U32 index)
compute_bspline_F64(F64 x_coord, U32 index)
{
U32 k = g_bspline_ctx.order;
F64 out = bspline_recursion(x_coord, k, index);
return out;
}
function F64
compute_dBspline_F64(F64 x_coord, U32 index)
{
U32 k = g_bspline_ctx.order;
F64 prefac = (F64)(k - 1);
F64 *t = g_bspline_ctx.knotpoints;
F64 term1_enum = bspline_recursion(x_coord, k-1, index);
F64 term2_enum = bspline_recursion(x_coord, k-1, index+1);
F64 term1_denom = t[index+k-1] - t[index];
F64 term2_denom = t[index+k] - t[index+1];
F64 term1 = term1_enum > 0.0 ? (term1_enum/term1_denom) : 0.0;
F64 term2 = term2_enum > 0.0 ? (term2_enum/term2_denom) : 0.0;
return prefac*(term1-term2);
}
function void
set_up_grid(Arena *arena)
{
@ -261,13 +280,32 @@ set_up_grid(Arena *arena)
}
function inline U32
get_bspline_index_size(U32 size1, U32 i, U32 j)
{
return size1 * j + i;
}
function inline U32
get_bspline_index(U32 i, U32 j)
{
return g_bspline_ctx.num_knotpoints * j + i;
}
function inline U32
get_bspline_grid_index(U32 i, U32 j)
{
return g_grid.num_steps * j + i;
}
function void
set_up_bspline_context(Arena* arena)
{
// Create knotpoint sequence.
U32 k = 4;
U32 bspl_N = 14;
U32 bspl_N = 24;
g_bspline_ctx.order = k;
g_bspline_ctx.num_knotpoints = bspl_N;
g_bspline_ctx.num_bsplines = bspl_N-k;
@ -294,72 +332,217 @@ set_up_bspline_context(Arena* arena)
}
}
function void
write_bspline_matrix_F64(F64 *bsplines, U32 size1, U32 size2, String8 filename_path)
{
ArenaTemp scratch = scratch_get(0, 0);
// First line is just the bspline indices.
String8List first_line_list = {0};
StringJoin join = {0};
join.sep = str8_lit("\t\t");
for(U32 i = 0; i < size2; i++)
{
str8_list_pushf(scratch.arena, &first_line_list, " %i", i);
}
str8_list_push(scratch.arena, &first_line_list, str8_lit("\n"));
String8 first_line = str8_list_join(scratch.arena, first_line_list, &join);
String8List bspline_array_list = {0};
str8_list_push(scratch.arena, &bspline_array_list, first_line);
for(U32 i = 0; i < size1; i++)
{
String8List row = {0};
for(U32 j = 0; j < size2; j++)
{
U32 index = get_bspline_index_size(size1, i, j);
F64 bspline_value = bsplines[index];
if(g_debug_bspline_matrix && j == 0)
{
String8 out = str8_pushf(scratch.arena, "%i %i \t %13.6e\n", i, index, bspline_value);
LOG(out.str);
}
str8_list_pushf(scratch.arena, &row, "%13.6e", bspline_value);
}
StringJoin bspl_join = {0};
bspl_join.sep = str8_lit(" ");
bspl_join.post = str8_lit("\n");
String8 row_joined = str8_list_join(scratch.arena, row, &bspl_join);
str8_list_push(scratch.arena, &bspline_array_list, row_joined);
}
write_string_list_to_file(scratch.arena, filename_path, &bspline_array_list);
scratch_release(scratch);
}
function void
write_bsplines_to_matrix_F64(Arena *arena)
set_up_bsplines_at_points_and_write_matrix_F64(Arena *arena)
{
U64 num_bsplines = g_bspline_ctx.num_bsplines;
U64 k = g_bspline_ctx.order;
F64 *t = g_bspline_ctx.knotpoints;
U32 grid_size = g_grid.num_steps;
U32 num_grid_points = g_grid.num_steps;
U32 num_knotpoints = g_bspline_ctx.num_knotpoints;
// For sanity check we make the first 4 bsplines by hand.
{
F64 *bspl0 = PushArray(arena, F64, grid_size);
F64 *bspl1 = PushArray(arena, F64, grid_size);
F64 *bspl2 = PushArray(arena, F64, grid_size);
F64 *bspl3 = PushArray(arena, F64, grid_size);
F64 *bspl9 = PushArray(arena, F64, grid_size);
for(U32 i = 0; i < grid_size; i++)
F64 *bspl0 = PushArray(arena, F64, num_grid_points);
F64 *bspl1 = PushArray(arena, F64, num_grid_points);
F64 *bspl2 = PushArray(arena, F64, num_grid_points);
F64 *bspl3 = PushArray(arena, F64, num_grid_points);
F64 *bspl9 = PushArray(arena, F64, num_grid_points);
F64 *dBspl0 = PushArray(arena, F64, num_grid_points);
F64 *dBspl1 = PushArray(arena, F64, num_grid_points);
F64 *dBspl2 = PushArray(arena, F64, num_grid_points);
F64 *dBspl3 = PushArray(arena, F64, num_grid_points);
F64 *dBspl9 = PushArray(arena, F64, num_grid_points);
for(U32 i = 0; i < num_grid_points; i++)
{
F64 x = g_grid.points[i];
bspl0[i] = get_bspline_F64(x, 0);
bspl1[i] = get_bspline_F64(x, 1);
bspl2[i] = get_bspline_F64(x, 2);
bspl3[i] = get_bspline_F64(x, 3);
bspl9[i] = get_bspline_F64(x, 9);
bspl0[i] = compute_bspline_F64(x, 0);
bspl1[i] = compute_bspline_F64(x, 1);
bspl2[i] = compute_bspline_F64(x, 2);
bspl3[i] = compute_bspline_F64(x, 3);
bspl9[i] = compute_bspline_F64(x, 9);
dBspl0[i] = compute_dBspline_F64(x, 0);
dBspl1[i] = compute_dBspline_F64(x, 1);
dBspl2[i] = compute_dBspline_F64(x, 2);
dBspl3[i] = compute_dBspline_F64(x, 3);
dBspl9[i] = compute_dBspline_F64(x, 9);
}
F64 test = get_bspline_F64(g_grid.points[grid_size-1], 9);
F64 test = compute_bspline_F64(g_grid.points[num_grid_points-1], 9);
write_array_F64(str8_lit("D:\\dev\\eigsol_gpu\\out\\bspline0.dat"), bspl0, grid_size, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\eigsol_gpu\\out\\bspline1.dat"), bspl1, grid_size, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\eigsol_gpu\\out\\bspline2.dat"), bspl2, grid_size, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\eigsol_gpu\\out\\bspline3.dat"), bspl3, grid_size, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\eigsol_gpu\\out\\bspline9.dat"), bspl9, grid_size, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\bspline0.dat"), bspl0, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\bspline1.dat"), bspl1, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\bspline2.dat"), bspl2, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\bspline3.dat"), bspl3, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\bspline9.dat"), bspl9, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\dBspline0.dat"), dBspl0, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\dBspline1.dat"), dBspl1, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\dBspline2.dat"), dBspl2, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\dBspline3.dat"), dBspl3, num_grid_points, "%13.6e\n");
write_array_F64(str8_lit("D:\\dev\\hf_again\\out\\dBspline9.dat"), dBspl9, num_grid_points, "%13.6e\n");
}
g_bspline_ctx.bsplines = PushArray(arena, F64, grid_size*num_bsplines);
for(U32 i = 0; i < g_grid.num_steps; i++)
{
ArenaTemp scratch = scratch_get(0,0);
g_bspline_ctx.bsplines_grid = PushArray(arena, F64, num_grid_points*num_bsplines);
g_bspline_ctx.dBsplines_grid = PushArray(arena, F64, num_grid_points*num_bsplines);
for(U32 j = 0; j < num_bsplines; j++)
{
for(U32 i = 0; i < num_grid_points; i++)
{
U32 index = get_bspline_grid_index(i, j);
F64 bspline_value = compute_bspline_F64(g_grid.points[i], j);
F64 dBspline_value = compute_dBspline_F64(g_grid.points[i], j);
g_bspline_ctx.bsplines_grid[index] = bspline_value;
g_bspline_ctx.dBsplines_grid[index] = dBspline_value;
if(g_debug_bspline_matrix && j == 0)
{
String8 out = str8_pushf(scratch.arena, "%i %i \t %13.6e\n", i, index, bspline_value);
LOG(out.str);
}
}
}
scratch_release(scratch);
}
g_bspline_ctx.bsplines = PushArray(arena, F64, num_knotpoints*num_bsplines);
g_bspline_ctx.dBsplines = PushArray(arena, F64, num_knotpoints*num_bsplines);
for(U32 i = 0; i < num_knotpoints; i++)
{
for(U32 j = 0; j < num_bsplines; j++)
{
U32 index = g_grid.num_steps * i + j;
g_bspline_ctx.bsplines[index] = get_bspline_F64(g_grid.points[i], j);
U32 index = get_bspline_index(i, j);
g_bspline_ctx.bsplines[index] = compute_bspline_F64(t[i], j);
g_bspline_ctx.bsplines[index] = compute_dBspline_F64(t[i], j);
}
}
write_bspline_matrix_F64(g_bspline_ctx.bsplines_grid,
num_grid_points,
num_bsplines,
str8_lit(bspline_grid_array_file_path));
write_bspline_matrix_F64(g_bspline_ctx.dBsplines_grid,
num_grid_points,
num_bsplines,
str8_lit(dBspline_grid_array_file_path));
write_bspline_matrix_F64(g_bspline_ctx.bsplines,
num_knotpoints,
num_bsplines,
str8_lit(bspline_knots_array_file_path));
write_bspline_matrix_F64(g_bspline_ctx.dBsplines,
num_knotpoints,
num_bsplines,
str8_lit(dBspline_knots_array_file_path));
/**
// Write grid bsplines
{
ArenaTemp scratch = scratch_get(0, 0);
String8 bspline_filename = str8_lit("D:\\dev\\eigsol_gpu\\out\\Bsplines.dat");
// First line is just the bspline indices.
String8List first_line_list = {0};
StringJoin join = {0};
join.sep = str8_lit("\t\t");
for(U32 i = 0; i < num_bsplines; i++)
{
str8_list_pushf(scratch.arena, &first_line_list, "%i", i);
str8_list_pushf(scratch.arena, &first_line_list, " %i", i);
}
str8_list_push(scratch.arena, &first_line_list, str8_lit("\n"));
String8 first_line = str8_list_join(scratch.arena, first_line_list, &join);
String8List bspline_array_list = {0};
str8_list_push(scratch.arena, &bspline_array_list, first_line);
for(U32 i = 0; i < g_grid.num_steps; i++)
{
String8List row = {0};
for(U32 j = 0; j < num_bsplines; j++)
{
U32 index = g_grid.num_steps * i + j;
F64 bspline_value = g_bspline_ctx.bsplines_grid[index];
str8_list_pushf(scratch.arena, &row, "%13.6e", bspline_value);
}
StringJoin bspl_join = {0};
bspl_join.sep = str8_lit(" ");
bspl_join.post = str8_lit("\n");
String8 row_joined = str8_list_join(scratch.arena, row, &bspl_join);
str8_list_push(scratch.arena, &bspline_array_list, row_joined);
}
write_string_list_to_file(scratch.arena, str8_lit(bspline_grid_array_file_path), &bspline_array_list);
}
// Write knots bsplines
{
ArenaTemp scratch = scratch_get(0, 0);
// First line is just the bspline indices.
String8List first_line_list = {0};
StringJoin join = {0};
join.sep = str8_lit("\t\t");
for(U32 i = 0; i < num_bsplines; i++)
{
str8_list_pushf(scratch.arena, &first_line_list, " %i", i);
}
str8_list_push(scratch.arena, &first_line_list, str8_lit("\n"));
String8 first_line = str8_list_join(scratch.arena, first_line_list, &join);
String8List bspline_array_list = {0};
str8_list_push(scratch.arena, &bspline_array_list, first_line);
for(U32 i = 0; i < num_knotpoints; i++)
{
String8List row = {0};
for(U32 j = 0; j < num_bsplines; j++)
{
U32 index = num_knotpoints * i + j;
F64 bspline_value = g_bspline_ctx.bsplines[index];
str8_list_pushf(scratch.arena, &row, "%13.6e", bspline_value);
}
@ -370,34 +553,15 @@ write_bsplines_to_matrix_F64(Arena *arena)
str8_list_push(scratch.arena, &bspline_array_list, row_joined);
}
write_string_list_to_file(scratch.arena, str8_lit(bspline_array_file_path), &bspline_array_list);
write_string_list_to_file(scratch.arena, str8_lit(bspline_knots_array_file_path), &bspline_array_list);
}
**/
}
function void bspline_things()
{
Arena *arena = m_make_arena();
//- Set up grid and write to file.
set_up_grid(arena);
write_array_binary_F64(str8_lit(grid_file_path_bin), g_grid.points, g_grid.num_steps);
write_array_F64(str8_lit(grid_file_path), g_grid.points, g_grid.num_steps, "%13.6e\n");
//- The BSpline context is the knotpoints and the BSpline order etc.
set_up_bspline_context(arena);
write_array_F64(str8_lit(knotpoints_file_path),
g_bspline_ctx.knotpoints, g_bspline_ctx.num_knotpoints,
"%13.6e\n");
//- Then we generate the BSplines and save them off for reference and debugging.
write_bsplines_to_matrix_F64(arena);
}
/* Auxiliary routine: printing a matrix */
function void
function void
print_matrix_Z64( char* desc, int m, int n, Z64* a, int lda )
{
ArenaTemp scratch = scratch_get(0,0);
@ -415,17 +579,19 @@ print_matrix_Z64( char* desc, int m, int n, Z64* a, int lda )
LOG(newline.str);
//printf("\n");
}
scratch_release(scratch);
}
typedef F64 (*func_F64)(F64);
function F64
function F64
cos2(F64 x)
{
return cos(x)*cos(x);
}
function F64
function F64
gq_integration(F64 a, F64 b, func_F64 func)
{
@ -445,7 +611,7 @@ gq_integration(F64 a, F64 b, func_F64 func)
}
function void
function void
test_gauss_legendre()
{
@ -485,6 +651,9 @@ test_gauss_legendre()
out = str8_pushf(scratch.arena, "Integration result for ten intervals: %.16f, Reference: %.16f \n", gq_sum_several_intervals, pi);
LOG(out.str);
scratch_release(scratch);
}
}
@ -496,10 +665,23 @@ function void EntryPoint(void)
OS_InitReceipt os_receipt = OS_init();
OS_InitGfxReceipt os_gfx_receipt = OS_gfx_init(os_receipt);
Arena *arena = m_make_arena();
g_base_arena = m_make_arena();
set_up_gauss_legendre_points(arena);
set_up_gauss_legendre_points(g_base_arena);
//- Set up grid and write to file.
set_up_grid(g_base_arena);
write_array_binary_F64(str8_lit(grid_file_path_bin), g_grid.points, g_grid.num_steps);
write_array_F64(str8_lit(grid_file_path), g_grid.points, g_grid.num_steps, "%13.6e\n");
//- The BSpline context is the knotpoints and the BSpline order etc.
set_up_bspline_context(g_base_arena);
write_array_F64(str8_lit(knotpoints_file_path),
g_bspline_ctx.knotpoints, g_bspline_ctx.num_knotpoints,
"%13.6e\n");
//- Then we generate the BSplines and save them off for reference and debugging.
set_up_bsplines_at_points_and_write_matrix_F64(g_base_arena);