diff options
Diffstat (limited to 'libcrystfel/src/cell-utils.c')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 46 |
1 files changed, 5 insertions, 41 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index dbc845bc..de8fe7ae 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -1612,7 +1612,6 @@ int compare_derivative_cell_parameters(UnitCell *cell_in, UnitCell *reference_in Rational *cand_c; int ncand_a, ncand_b, ncand_c; int ia, ib; - RationalMatrix *MCB; RationalMatrix *CiAMCB; double min_dist = +INFINITY; @@ -1647,8 +1646,6 @@ int compare_derivative_cell_parameters(UnitCell *cell_in, UnitCell *reference_in } 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++ ) { @@ -1656,6 +1653,7 @@ int compare_derivative_cell_parameters(UnitCell *cell_in, UnitCell *reference_in double at, bt, ct, alt, bet, gat; double dist; int ic = 0; + RationalMatrix *MCB; /* Form the matrix using the first candidate for c */ rtnl_mtx_set(M, 0, 0, cand_a[3*ia+0]); @@ -1710,8 +1708,9 @@ int compare_derivative_cell_parameters(UnitCell *cell_in, UnitCell *reference_in dist = g6_distance(test, reference); if ( dist < min_dist ) { min_dist = dist; - rtnl_mtx_mtxmult(M, CB, MCB); - rtnl_mtx_mtxmult(CiA, MCB, CiAMCB); + MCB = rtnlmtx_times_rtnlmtx(M, CB); + CiAMCB = rtnlmtx_times_rtnlmtx(CiA, MCB); + rtnl_mtx_free(MCB); } cell_free(test); @@ -1721,7 +1720,6 @@ int compare_derivative_cell_parameters(UnitCell *cell_in, UnitCell *reference_in } rtnl_mtx_free(M); - rtnl_mtx_free(MCB); free(cand_a); free(cand_b); free(cand_c); @@ -1817,7 +1815,7 @@ static void debug_lattice(struct g6 g, double eps, int step) static void mult_in_place(IntegerMatrix *T, IntegerMatrix *M) { int i, j; - IntegerMatrix *tmp = intmat_intmat_mult(T, M); + IntegerMatrix *tmp = intmat_times_intmat(T, M); for ( i=0; i<3; i++ ) { for ( j=0; j<3; j++ ) { intmat_set(T, i, j, intmat_get(tmp, i, j)); @@ -1827,40 +1825,6 @@ static void mult_in_place(IntegerMatrix *T, IntegerMatrix *M) } -/* Replace the elements of T with those of T*M */ -static void rtnl_mult_in_place(RationalMatrix *T, RationalMatrix *M) -{ - int i, j; - RationalMatrix *tmp; - - tmp = rtnl_mtx_new(3, 3); - rtnl_mtx_mtxmult(T, M, tmp); - for ( i=0; i<3; i++ ) { - for ( j=0; j<3; j++ ) { - rtnl_mtx_set(T, i, j, rtnl_mtx_get(tmp, i, j)); - } - } - rtnl_mtx_free(tmp); -} - - -/* Replace the elements of T with those of T*M */ -static void rtnl_int_mult_in_place(RationalMatrix *T, IntegerMatrix *M) -{ - int i, j; - RationalMatrix *tmp; - - tmp = rtnl_mtx_new(3, 3); - rtnl_mtx_intmatmult(T, M, tmp); - for ( i=0; i<3; i++ ) { - for ( j=0; j<3; j++ ) { - rtnl_mtx_set(T, i, j, rtnl_mtx_get(tmp, i, j)); - } - } - rtnl_mtx_free(tmp); -} - - /* Cell volume from G6 components */ static double g6_volume(struct g6 g) { |