diff options
Diffstat (limited to 'libcrystfel/src/cell-utils.c')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 61 |
1 files changed, 32 insertions, 29 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index b78c4831..2580f3fb 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -1669,8 +1669,8 @@ double cell_get_volume(UnitCell *cell) /** - * \param cell1: A UnitCell - * \param cell2: Another UnitCell + * \param cell: A UnitCell + * \param reference: Another UnitCell * \param tolerance: Pointer to tolerances for a,b,c (fractional), al,be,ga (radians) * * Compare the two unit cells. If the real space parameters match to within @@ -1684,17 +1684,17 @@ double cell_get_volume(UnitCell *cell) * \returns non-zero if the cells match. * */ -int compare_cell_parameters(UnitCell *cell1, UnitCell *cell2, double *tolerance) +int compare_cell_parameters(UnitCell *cell, UnitCell *reference, double *tolerance) { double a1, b1, c1, al1, be1, ga1; double a2, b2, c2, al2, be2, ga2; /* Centering must match: we don't arbitrarte primitive vs centered, * different cell choices etc */ - if ( cell_get_centering(cell1) != cell_get_centering(cell2) ) return 0; + if ( cell_get_centering(cell) != cell_get_centering(reference) ) return 0; - cell_get_parameters(cell1, &a1, &b1, &c1, &al1, &be1, &ga1); - cell_get_parameters(cell2, &a2, &b2, &c2, &al2, &be2, &ga2); + cell_get_parameters(cell, &a1, &b1, &c1, &al1, &be1, &ga1); + cell_get_parameters(reference, &a2, &b2, &c2, &al2, &be2, &ga2); if ( !within_tolerance(a1, a2, tolerance[0]*100.0) ) return 0; if ( !within_tolerance(b1, b2, tolerance[1]*100.0) ) return 0; @@ -1717,8 +1717,8 @@ static double moduli_check(double ax, double ay, double az, /** - * \param cell1: A UnitCell - * \param cell2: Another UnitCell + * \param cell: A UnitCell + * \param reference: Another UnitCell * \param ltl: Maximum allowable fractional difference in axis lengths * \param atl: Maximum allowable difference in angles (in radians) * @@ -1730,27 +1730,27 @@ static double moduli_check(double ax, double ay, double az, * If you just want to see if the parameters are the same, use * compare_cell_parameters() instead. * - * The cells \p a and \p b must have the same centering. Otherwise, this function - * always returns zero. + * \p cell and \p reference must have the same centering. Otherwise, this + * function always returns zero. * * \returns non-zero if the cells match. * */ -int compare_cell_parameters_and_orientation(UnitCell *cell1, UnitCell *cell2, +int compare_cell_parameters_and_orientation(UnitCell *cell, UnitCell *reference, const double ltl, const double atl) { double ax1, ay1, az1, bx1, by1, bz1, cx1, cy1, cz1; double ax2, ay2, az2, bx2, by2, bz2, cx2, cy2, cz2; - if ( cell_get_centering(cell1) != cell_get_centering(cell2) ) return 0; + if ( cell_get_centering(cell) != cell_get_centering(reference) ) return 0; - cell_get_cartesian(cell1, &ax1, &ay1, &az1, - &bx1, &by1, &bz1, - &cx1, &cy1, &cz1); + cell_get_cartesian(cell, &ax1, &ay1, &az1, + &bx1, &by1, &bz1, + &cx1, &cy1, &cz1); - cell_get_cartesian(cell2, &ax2, &ay2, &az2, - &bx2, &by2, &bz2, - &cx2, &cy2, &cz2); + cell_get_cartesian(reference, &ax2, &ay2, &az2, + &bx2, &by2, &bz2, + &cx2, &cy2, &cz2); if ( angle_between(ax1, ay1, az1, ax2, ay2, az2) > atl ) return 0; if ( angle_between(bx1, by1, bz1, bx2, by2, bz2) > atl ) return 0; @@ -1765,8 +1765,8 @@ int compare_cell_parameters_and_orientation(UnitCell *cell1, UnitCell *cell2, /** - * \param a: A UnitCell - * \param b: Another UnitCell + * \param cell: A UnitCell + * \param reference: Another UnitCell * \param ltl: Maximum allowable fractional difference in reciprocal axis lengths * \param atl: Maximum allowable difference in reciprocal angles (in radians) * \param pmb: Place to store pointer to matrix @@ -1774,26 +1774,27 @@ int compare_cell_parameters_and_orientation(UnitCell *cell1, UnitCell *cell2, * Compare the two unit cells. If, using any permutation of the axes, the * axes can be made to match in length (to within fractional difference \p ltl) * and the axes aligned to within \p atl radians, this function returns non-zero - * and stores the transformation to map \p b onto \p a. + * and stores the transformation which must be applied to \p cell at \p pmb. * * Note that the orientations of the cells must match, not just the parameters. * The comparison is done after reindexing using * compare_cell_parameters_and_orientation(). * - * The cells \p a and \p b must have the same centering. Otherwise, this function - * always returns zero. + * \p cell and \p reference must have the same centering. Otherwise, this + * function always returns zero. * * \returns non-zero if the cells match. * */ -int compare_reindexed_cell_parameters_and_orientation(UnitCell *a, UnitCell *b, - double ltl, double atl, - IntegerMatrix **pmb) +int compare_permuted_cell_parameters_and_orientation(UnitCell *cell, + UnitCell *reference, + double ltl, double atl, + IntegerMatrix **pmb) { IntegerMatrix *m; int i[9]; - if ( cell_get_centering(a) != cell_get_centering(b) ) return 0; + if ( cell_get_centering(cell) != cell_get_centering(reference) ) return 0; m = intmat_new(3, 3); @@ -1817,9 +1818,11 @@ int compare_reindexed_cell_parameters_and_orientation(UnitCell *a, UnitCell *b, if ( intmat_det(m) != +1 ) continue; - nc = cell_transform_intmat(b, m); + nc = cell_transform_intmat(cell, m); - if ( compare_cell_parameters_and_orientation(a, nc, ltl, atl) ) { + if ( compare_cell_parameters_and_orientation(nc, reference, + ltl, atl) ) + { if ( pmb != NULL ) *pmb = m; cell_free(nc); return 1; |