diff options
| -rw-r--r-- | src/cell.c | 44 | ||||
| -rw-r--r-- | src/dirax.c | 4 | ||||
| -rw-r--r-- | src/index.c | 5 |
3 files changed, 40 insertions, 13 deletions
@@ -213,12 +213,16 @@ static UnitCell *cell_new_from_axes(struct rvec as, struct rvec bs, angles[1] = angle_between(as.u, as.v, as.w, cs.u, cs.v, cs.w); angles[2] = angle_between(as.u, as.v, as.w, bs.u, bs.v, bs.w); + STATUS("as = %9.3e %9.3e %9.3e m^-1\n", as.u, as.v, as.w); + STATUS("bs = %9.3e %9.3e %9.3e m^-1\n", bs.u, bs.v, bs.w); + STATUS("cs = %9.3e %9.3e %9.3e m^-1\n", cs.u, cs.v, cs.w); + STATUS("Creating with %9.3e %9.3e %9.3e m^-1\n", lengths[0], - lengths[1], - lengths[2]); + lengths[1], + lengths[2]); STATUS("Creating with %5.2f %5.2f %5.2f deg\n", rad2deg(angles[0]), - rad2deg(angles[1]), - rad2deg(angles[2])); + rad2deg(angles[1]), + rad2deg(angles[2])); m = gsl_matrix_alloc(3, 3); gsl_matrix_set(m, 0, 0, as.u); @@ -369,6 +373,15 @@ struct cvec { }; +static int same_vector(struct cvec a, struct cvec b) +{ + if ( a.na != b.na ) return 0; + if ( a.nb != b.nb ) return 0; + if ( a.nc != b.nc ) return 0; + return 1; +} + + /* Attempt to make 'cell' fit into 'template' somehow */ UnitCell *match_cell(UnitCell *cell, UnitCell *template) { @@ -382,13 +395,11 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) struct cvec *cand[3]; int ncand[3] = {0,0,0}; - float ltl = 15.0; /* percent */ - float angtol = deg2rad(9.0); + float ltl = 5.0; /* percent */ + float angtol = deg2rad(5.0); UnitCell *new_cell = NULL; - STATUS("Matching this experimental cell: --------------------------\n"); - cell_print(cell); - STATUS("With this model cell: -------------------------------------\n"); + STATUS("Matching with this model cell: ----------------------------\n"); cell_print(template); STATUS("-----------------------------------------------------------\n"); @@ -403,6 +414,8 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) angles[0] = angle_between(bsx, bsy, bsz, csx, csy, csz); angles[1] = angle_between(asx, asy, asz, csx, csy, csz); angles[2] = angle_between(asx, asy, asz, bsx, bsy, bsz); + STATUS("Looking for %f %f %f\n", rad2deg(angles[0]), rad2deg(angles[1]), + rad2deg(angles[2])); cand[0] = malloc(MAX_CAND*sizeof(struct cvec)); cand[1] = malloc(MAX_CAND*sizeof(struct cvec)); @@ -450,6 +463,9 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) cand[i][ncand[i]].nb = n2; cand[i][ncand[i]].nc = n3; ncand[i]++; + if ( ncand[i] == MAX_CAND ) { + ERROR("Too many candidates\n"); + } } } @@ -461,12 +477,16 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) } } + STATUS("Candidates: %i %i %i\n", ncand[0], ncand[1], ncand[2]); + for ( i=0; i<ncand[0]; i++ ) { for ( j=0; j<ncand[1]; j++ ) { double ang; int k; + if ( same_vector(cand[0][i], cand[1][j]) ) continue; + /* Measure the angle between the ith candidate for axis 0 * and the jth candidate for axis 1 */ ang = angle_between(cand[0][i].vec.u, cand[0][i].vec.v, @@ -475,9 +495,12 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) /* Angle between axes 0 and 1 should be angle 2 */ if ( fabs(ang - angles[2]) > angtol ) continue; + STATUS("Matched %i-%i (0-1 %f deg)\n", i, j, rad2deg(ang)); for ( k=0; k<ncand[2]; k++ ) { + if ( same_vector(cand[1][j], cand[2][k]) ) continue; + /* Measure the angle between the current candidate for * axis 0 and the kth candidate for axis 2 */ ang = angle_between(cand[0][i].vec.u, cand[0][i].vec.v, @@ -487,6 +510,8 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) /* ... it should be angle 1 ... */ if ( fabs(ang - angles[1]) > angtol ) continue; + STATUS("0-2 %f\n", rad2deg(ang)); + /* Finally, the angle between the current candidate for * axis 1 and the kth candidate for axis 2 */ ang = angle_between(cand[1][j].vec.u, cand[1][j].vec.v, @@ -494,6 +519,7 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) cand[2][k].vec.v, cand[2][k].vec.w); /* ... it should be angle 0 ... */ + STATUS("1-2 %f\n", rad2deg(ang)); if ( fabs(ang - angles[0]) > angtol ) continue; new_cell = cell_new_from_axes(cand[0][i].vec, diff --git a/src/dirax.c b/src/dirax.c index 05023584..43becff4 100644 --- a/src/dirax.c +++ b/src/dirax.c @@ -98,10 +98,6 @@ static void dirax_parseline(const char *line, struct image *image) sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &cx, &cy, &cz); cell_set_cartesian_c(image->indexed_cell, cx*1e-10, cy*1e-10, cz*1e-10); - STATUS("--------------------\n"); - STATUS("The cell from DirAx:\n"); - cell_print(image->indexed_cell); - STATUS("--------------------\n"); image->dirax_read_cell = 0; return; } diff --git a/src/index.c b/src/index.c index 620caf7d..8faca4db 100644 --- a/src/index.c +++ b/src/index.c @@ -149,6 +149,11 @@ void index_pattern(struct image *image, IndexingMethod indm, int no_match) if ( image->indexed_cell == NULL ) { STATUS("No cell found.\n"); return; + } else { + STATUS("--------------------\n"); + STATUS("The indexed cell (before matching):\n"); + cell_print(image->indexed_cell); + STATUS("--------------------\n"); } if ( !no_match ) { |