diff options
Diffstat (limited to 'libcrystfel/src')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 9 | ||||
| -rw-r--r-- | libcrystfel/src/cell.c | 17 | ||||
| -rw-r--r-- | libcrystfel/src/cell.h | 3 |
3 files changed, 4 insertions, 25 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index 1bc937f9..a49f75fe 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -224,14 +224,14 @@ void cell_print(UnitCell *cell) if ( cell_has_parameters(cell) ) { if ( right_handed(cell) ) { - STATUS(", right handed"); + STATUS(", right handed.\n"); } else { - STATUS(", left handed"); + STATUS(", left handed.\n"); } + } else { + STATUS(".\n"); } - STATUS(", point group '%s'.\n", cell_get_pointgroup(cell)); - if ( cell_has_parameters(cell) ) { cell_get_parameters(cell, &a, &b, &c, &alpha, &beta, &gamma); @@ -1135,7 +1135,6 @@ UnitCell *load_cell_from_pdb(const char *filename) if ( strlen(line) > 65 ) { cell_set_centering(cell, line[55]); } else { - cell_set_pointgroup(cell, "1"); ERROR("CRYST1 line without centering.\n"); } diff --git a/libcrystfel/src/cell.c b/libcrystfel/src/cell.c index 490a80ac..0dfeaa1e 100644 --- a/libcrystfel/src/cell.c +++ b/libcrystfel/src/cell.c @@ -93,7 +93,6 @@ struct _unitcell { double ays; double bys; double cys; double azs; double bzs; double czs; - char *pointgroup; LatticeType lattice_type; char centering; char unique_axis; @@ -127,7 +126,6 @@ UnitCell *cell_new() cell->rep = CELL_REP_CRYST; - cell->pointgroup = strdup("1"); cell->lattice_type = L_TRICLINIC; cell->centering = 'P'; cell->unique_axis = '?'; @@ -150,7 +148,6 @@ UnitCell *cell_new() void cell_free(UnitCell *cell) { if ( cell == NULL ) return; - free(cell->pointgroup); free(cell); } @@ -298,7 +295,6 @@ UnitCell *cell_new_from_cell(UnitCell *orig) cell_get_cartesian(orig, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); cell_set_cartesian(new, ax, ay, az, bx, by, bz, cx, cy, cz); - cell_set_pointgroup(new, orig->pointgroup); cell_set_lattice_type(new, orig->lattice_type); cell_set_centering(new, orig->centering); cell_set_unique_axis(new, orig->unique_axis); @@ -323,13 +319,6 @@ void cell_set_reciprocal(UnitCell *cell, } -void cell_set_pointgroup(UnitCell *cell, const char *sym) -{ - free(cell->pointgroup); - cell->pointgroup = strdup(sym); -} - - void cell_set_centering(UnitCell *cell, char centering) { cell->centering = centering; @@ -622,12 +611,6 @@ int cell_get_reciprocal(UnitCell *cell, } -const char *cell_get_pointgroup(UnitCell *cell) -{ - return cell->pointgroup; -} - - char cell_get_centering(UnitCell *cell) { return cell->centering; diff --git a/libcrystfel/src/cell.h b/libcrystfel/src/cell.h index eecf6007..919933b7 100644 --- a/libcrystfel/src/cell.h +++ b/libcrystfel/src/cell.h @@ -130,7 +130,6 @@ extern void cell_set_parameters(UnitCell *cell, double a, double b, double c, extern void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az); extern void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz); extern void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz); -extern void cell_set_pointgroup(UnitCell *cell, const char *sym); extern int cell_get_parameters(UnitCell *cell, double *a, double *b, double *c, @@ -151,8 +150,6 @@ extern void cell_set_reciprocal(UnitCell *cell, double bsx, double bsy, double bsz, double csx, double csy, double csz); -extern const char *cell_get_pointgroup(UnitCell *cell); - extern LatticeType cell_get_lattice_type(UnitCell *cell); extern void cell_set_lattice_type(UnitCell *cell, LatticeType lattice_type); |