diff options
Diffstat (limited to 'src/molecule_posn.c')
| -rw-r--r-- | src/molecule_posn.c | 41 |
1 files changed, 41 insertions, 0 deletions
diff --git a/src/molecule_posn.c b/src/molecule_posn.c index 603d3e1..663d917 100644 --- a/src/molecule_posn.c +++ b/src/molecule_posn.c @@ -137,6 +137,11 @@ static const char *rcsid = "$Header$"; @vtype fp x @endvar + @var debug + @vdesc A debugging flag (0 = no debug output, > 0 = print debug output) + @vtype int x + @endvar + @var i_center @vdesc A pointer to an value where this function should store the integer coordinate of the molecule center, @@ -177,8 +182,25 @@ int AEILocalInterp_molecule_posn(fp grid_origin, fp grid_delta, fp boundary_extrapolation_tolerance_min, fp boundary_extrapolation_tolerance_max, fp x, + int debug, int* i_center, fp* x_rel) { +if (debug >= 8) + then { + printf("AEILocalInterp_molecule_posn():\n"); + printf(" grid_origin=%g grid_delta=%g\n", + (double) grid_origin, (double) grid_delta); + printf(" grid_i_[min,max]=[%d,%d] molecule_size=%d\n", + grid_i_min, grid_i_max, molecule_size); + printf(" boundary_off_centering_tolerance_[min,max]=[%g,%g]\n", + (double) boundary_off_centering_tolerance_min, + (double) boundary_off_centering_tolerance_max); + printf(" boundary_extrapolation_tolerance_[min,max]=[%g,%g]\n", + (double) boundary_extrapolation_tolerance_min, + (double) boundary_extrapolation_tolerance_max); + printf(" x=%g\n", (double) x); + } + /* molecule radia (inherently positive) in +/- directions */ const int mr_plus = (molecule_size >> 1); const int mr_minus = molecule_size - mr_plus - 1; @@ -194,6 +216,17 @@ const fp fp_centered_max_possible_i = grid_i_max - mr_plus + centered_max_x_rel /* integer coordinate i of interpolation point, as a floating-point number */ const fp fp_i = (x - grid_origin) / grid_delta; +if (debug > 8) + then { + printf(" mr_{plus,minus}={%d,%d}\n", mr_plus, mr_minus); + printf(" centered_[min,max]_x_rel=[%g,%g]\n", + (double) centered_min_x_rel, (double) centered_max_x_rel); + printf(" fp_centered_[min,max]_possible_i=[%g,%g]\n", + (double) fp_centered_min_possible_i, + (double) fp_centered_max_possible_i); + printf(" fp_i=%g\n", (double) fp_i); + } + /* is the molecule larger than the grid? */ if (molecule_size > HOW_MANY_IN_RANGE(grid_i_min,grid_i_max)) then return MOLECULE_POSN_ERROR_GRID_TINY; /*** ERROR RETURN ***/ @@ -217,6 +250,9 @@ fp fp_i_center = IS_EVEN(molecule_size) /* ... as a floating-point number */ ? floor(fp_i) : JT_ROUND(fp_i); int int_i_center = (int) fp_i_center; /* ... as an integer */ +if (debug > 8) + then printf(" initial: fp_i_center=%g int_i_center=%d\n", + (double) fp_i_center, int_i_center); /* then clamp the molecule at the grid boundaries */ if (int_i_center < grid_i_min) int_i_center = grid_i_min; @@ -232,6 +268,11 @@ if (int_i_center > grid_i_max - mr_plus) fp_i_center = (fp) int_i_center; } +if (debug > 8) + then printf( + " final result after clamping: fp_i_center=%g int_i_center=%d\n", + (double) fp_i_center, int_i_center); + /* store the results */ if (i_center != NULL) then *i_center = int_i_center; |