diff options
Diffstat (limited to 'libcrystfel/src/cell-utils.c')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 67 |
1 files changed, 33 insertions, 34 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index a36ebe1c..8e37240a 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -2007,7 +2007,7 @@ int compare_reindexed_cell_parameters(UnitCell *cell_in, UnitCell *reference_in, IntegerMatrix *CBint; RationalMatrix *CiA; RationalMatrix *CB; - RationalMatrix *m; + RationalMatrix *M; double a, b, c, al, be, ga; double av[3], bv[3], cv[3]; Rational *cand_a; @@ -2015,8 +2015,8 @@ int compare_reindexed_cell_parameters(UnitCell *cell_in, UnitCell *reference_in, Rational *cand_c; int ncand_a, ncand_b, ncand_c; int ia, ib; - RationalMatrix *MCiA; - RationalMatrix *CBMCiA; + RationalMatrix *MCB; + RationalMatrix *CiAMCB; double min_dist = +INFINITY; /* Actually compare against primitive version of reference */ @@ -2040,9 +2040,9 @@ int compare_reindexed_cell_parameters(UnitCell *cell_in, UnitCell *reference_in, cand_b = find_candidates(b, av, bv, cv, ltl, &ncand_b); cand_c = find_candidates(c, av, bv, cv, ltl, &ncand_c); - m = rtnl_mtx_new(3, 3); - MCiA = rtnl_mtx_new(3, 3); - CBMCiA = rtnl_mtx_new(3, 3); + M = rtnl_mtx_new(3, 3); + MCB = rtnl_mtx_new(3, 3); + CiAMCB = rtnl_mtx_new(3, 3); for ( ia=0; ia<ncand_a; ia++ ) { for ( ib=0; ib<ncand_b; ib++ ) { @@ -2052,18 +2052,18 @@ int compare_reindexed_cell_parameters(UnitCell *cell_in, UnitCell *reference_in, int ic = 0; /* Form the matrix using the first candidate for c */ - rtnl_mtx_set(m, 0, 0, cand_a[3*ia+0]); - rtnl_mtx_set(m, 1, 0, cand_a[3*ia+1]); - rtnl_mtx_set(m, 2, 0, cand_a[3*ia+2]); - rtnl_mtx_set(m, 0, 1, cand_b[3*ib+0]); - rtnl_mtx_set(m, 1, 1, cand_b[3*ib+1]); - rtnl_mtx_set(m, 2, 1, cand_b[3*ib+2]); - rtnl_mtx_set(m, 0, 2, cand_c[3*ic+0]); - rtnl_mtx_set(m, 1, 2, cand_c[3*ic+1]); - rtnl_mtx_set(m, 2, 2, cand_c[3*ic+2]); + rtnl_mtx_set(M, 0, 0, cand_a[3*ia+0]); + rtnl_mtx_set(M, 1, 0, cand_a[3*ia+1]); + rtnl_mtx_set(M, 2, 0, cand_a[3*ia+2]); + rtnl_mtx_set(M, 0, 1, cand_b[3*ib+0]); + rtnl_mtx_set(M, 1, 1, cand_b[3*ib+1]); + rtnl_mtx_set(M, 2, 1, cand_b[3*ib+2]); + rtnl_mtx_set(M, 0, 2, cand_c[3*ic+0]); + rtnl_mtx_set(M, 1, 2, cand_c[3*ic+1]); + rtnl_mtx_set(M, 2, 2, cand_c[3*ic+2]); /* Check angle between a and b */ - test = cell_transform_rational(cell, m); + test = cell_transform_rational(cell, M); cell_get_parameters(test, &at, &bt, &ct, &alt, &bet, &gat); cell_free(test); if ( fabs(gat - ga) > atl ) continue; @@ -2071,19 +2071,19 @@ int compare_reindexed_cell_parameters(UnitCell *cell_in, UnitCell *reference_in, /* Gamma OK, now look for place for c axis */ for ( ic=0; ic<ncand_c; ic++ ) { - rtnl_mtx_set(m, 0, 0, cand_a[3*ia+0]); - rtnl_mtx_set(m, 1, 0, cand_a[3*ia+1]); - rtnl_mtx_set(m, 2, 0, cand_a[3*ia+2]); - rtnl_mtx_set(m, 0, 1, cand_b[3*ib+0]); - rtnl_mtx_set(m, 1, 1, cand_b[3*ib+1]); - rtnl_mtx_set(m, 2, 1, cand_b[3*ib+2]); - rtnl_mtx_set(m, 0, 2, cand_c[3*ic+0]); - rtnl_mtx_set(m, 1, 2, cand_c[3*ic+1]); - rtnl_mtx_set(m, 2, 2, cand_c[3*ic+2]); + rtnl_mtx_set(M, 0, 0, cand_a[3*ia+0]); + rtnl_mtx_set(M, 1, 0, cand_a[3*ia+1]); + rtnl_mtx_set(M, 2, 0, cand_a[3*ia+2]); + rtnl_mtx_set(M, 0, 1, cand_b[3*ib+0]); + rtnl_mtx_set(M, 1, 1, cand_b[3*ib+1]); + rtnl_mtx_set(M, 2, 1, cand_b[3*ib+2]); + rtnl_mtx_set(M, 0, 2, cand_c[3*ic+0]); + rtnl_mtx_set(M, 1, 2, cand_c[3*ic+1]); + rtnl_mtx_set(M, 2, 2, cand_c[3*ic+2]); - if ( rtnl_cmp(rtnl_mtx_det(m),rtnl_zero()) == 0 ) continue; + if ( rtnl_cmp(rtnl_mtx_det(M),rtnl_zero()) == 0 ) continue; - test = cell_transform_rational(cell, m); + test = cell_transform_rational(cell, M); cell_get_parameters(test, &at, &bt, &ct, &alt, &bet, &gat); if ( !right_handed(test) ) { cell_free(test); @@ -2102,7 +2102,8 @@ int compare_reindexed_cell_parameters(UnitCell *cell_in, UnitCell *reference_in, a, b, c, al, be, ga); if ( dist < min_dist ) { min_dist = dist; - rtnl_mtx_mtxmult(m, CiA, MCiA); + rtnl_mtx_mtxmult(M, CB, MCB); + rtnl_mtx_mtxmult(CiA, MCB, CiAMCB); } cell_free(test); @@ -2111,21 +2112,19 @@ int compare_reindexed_cell_parameters(UnitCell *cell_in, UnitCell *reference_in, } } - rtnl_mtx_free(m); + rtnl_mtx_free(M); + rtnl_mtx_free(MCB); free(cand_a); free(cand_b); free(cand_c); if ( isinf(min_dist) ) { - rtnl_mtx_free(CBMCiA); - rtnl_mtx_free(MCiA); + rtnl_mtx_free(CiAMCB); *pmb = NULL; return 0; } /* Solution found */ - rtnl_mtx_mtxmult(CB, MCiA, CBMCiA); - rtnl_mtx_free(MCiA); - *pmb = CBMCiA; + *pmb = CiAMCB; return 1; } |