diff options
Diffstat (limited to 'src/cell.c')
| -rw-r--r-- | src/cell.c | 12 |
1 files changed, 8 insertions, 4 deletions
@@ -401,7 +401,7 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose) double angles[3]; struct cvec *cand[3]; UnitCell *new_cell = NULL; - float best_fom = HUGE_VAL; + float best_fom = +HUGE_VALF; int ncand[3] = {0,0,0}; float ltl = 5.0; /* percent */ float angtol = deg2rad(5.0); @@ -457,13 +457,14 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose) n1 *= b1; n2 *= b2; n3 *= b3; - tx = n1*asx + n2*asy + n3*asz; - ty = n1*bsx + n2*bsy + n3*bsz; - tz = n1*csx + n2*csy + n3*csz; + tx = n1*asx + n2*bsx + n3*csx; + ty = n1*asy + n2*bsy + n3*csy; + tz = n1*asz + n2*bsz + n3*csz; tlen = modulus(tx, ty, tz); /* Test modulus for agreement with moduli of template */ for ( i=0; i<3; i++ ) { + if ( !within_tolerance(lengths[i], tlen, ltl) ) continue; @@ -510,6 +511,7 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose) /* Angle between axes 0 and 1 should be angle 2 */ if ( fabs(ang - angles[2]) > angtol ) continue; + fom1 = fabs(ang - angles[2]); for ( k=0; k<ncand[2]; k++ ) { @@ -526,6 +528,7 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose) /* ... it should be angle 1 ... */ if ( fabs(ang - angles[1]) > angtol ) continue; + fom2 = fom1 + fabs(ang - angles[1]); /* Finally, the angle between the current candidate for @@ -536,6 +539,7 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose) /* ... it should be angle 0 ... */ if ( fabs(ang - angles[0]) > angtol ) continue; + fom3 = fom2 + fabs(ang - angles[0]); fom3 += LWEIGHT * (cand[0][i].fom + cand[1][j].fom + cand[2][k].fom); |