diff options
Diffstat (limited to 'src/cell.c')
| -rw-r--r-- | src/cell.c | 37 |
1 files changed, 26 insertions, 11 deletions
@@ -383,7 +383,7 @@ static int same_vector(struct cvec a, struct cvec b) /* Attempt to make 'cell' fit into 'template' somehow */ -UnitCell *match_cell(UnitCell *cell, UnitCell *template) +UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose) { signed int n1l, n2l, n3l; double asx, asy, asz; @@ -399,9 +399,13 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) float angtol = deg2rad(5.0); UnitCell *new_cell = NULL; - STATUS("Matching with this model cell: ----------------------------\n"); - cell_print(template); - STATUS("-----------------------------------------------------------\n"); + if ( verbose ) { + STATUS("Matching with this model cell: " + "----------------------------\n"); + cell_print(template); + STATUS("-------------------------------" + "----------------------------\n"); + } cell_get_reciprocal(template, &asx, &asy, &asz, &bsx, &bsy, &bsz, @@ -414,8 +418,11 @@ 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])); + if ( verbose ) { + 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)); @@ -477,7 +484,9 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template) } } - STATUS("Candidates: %i %i %i\n", ncand[0], ncand[1], ncand[2]); + if ( verbose ) { + 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++ ) { @@ -495,8 +504,10 @@ 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)); - + if ( verbose ) { + 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; @@ -510,7 +521,9 @@ 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)); + if ( verbose ) { + STATUS("0-2 %f\n", rad2deg(ang)); + } /* Finally, the angle between the current candidate for * axis 1 and the kth candidate for axis 2 */ @@ -519,7 +532,9 @@ 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 ( verbose ) { + STATUS("1-2 %f\n", rad2deg(ang)); + } if ( fabs(ang - angles[0]) > angtol ) continue; new_cell = cell_new_from_axes(cand[0][i].vec, |