From 4b3ffa51ec169406185a76016a29833bc9637264 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Fri, 31 Aug 2012 16:20:21 +0200 Subject: WIP on cell transformations --- tests/centering_check.c | 127 ++++++++++++++++++++++++++++++++++++++++-------- 1 file changed, 108 insertions(+), 19 deletions(-) (limited to 'tests') diff --git a/tests/centering_check.c b/tests/centering_check.c index 0dc79a5f..96326d21 100644 --- a/tests/centering_check.c +++ b/tests/centering_check.c @@ -35,46 +35,63 @@ #include -static int check_cell(UnitCell *cell) +static int check_cell(UnitCell *cell, const char *text) { int err = 0; if ( !cell_is_sensible(cell) ) { - ERROR("Warning: Unit cell parameters are not sensible.\n"); + ERROR(" %s unit cell parameters are not sensible.\n", text); err = 1; } if ( !bravais_lattice(cell) ) { - ERROR("Warning: Unit cell is not a conventional Bravais" - " lattice.\n"); + ERROR(" %s unit cell is not a conventional Bravais" + " lattice.\n", text); err = 1; } if ( !right_handed(cell) ) { - ERROR("Warning: Unit cell is not right handed.\n"); + ERROR(" %s unit cell is not right handed.\n", text); err = 1; } + if ( err ) cell_print(cell); + return err; } -static int check_centering() +static int check_centering(double a, double b, double c, + double al, double be, double ga, + LatticeType latt, char cen, char ua) { UnitCell *cell; UnitCell *n; + UnitCellTransformation *t; int fail = 0; - cell = cell_new(); + STATUS("Checking %s %c (ua %c) %5.2e %5.2e %5.2e %5.2f %5.2f %5.2f\n", + str_lattice(latt), cen, ua, a, b, c, al, be, ga); + + cell = cell_new_from_parameters(a, b, c, + deg2rad(al), deg2rad(be), deg2rad(ga)); + cell_set_lattice_type(cell, latt); + cell_set_centering(cell, cen); + cell_set_unique_axis(cell, ua); + + if ( check_cell(cell, "Input") ) fail = 1; + //cell_print(cell); + n = uncenter_cell(cell, &t); + if ( n != NULL ) { + if ( check_cell(n, "Output") ) fail = 1; + } else { + fail = 1; + } + + STATUS("Transformation was:\n"); + cell_transformation_print(t); - cell_set_parameters(cell, 10e-10, 20e-10, 30e-10, - deg2rad(90.0), deg2rad(90.0), deg2rad(100.0)); - cell_set_centering(cell, 'C'); - cell_set_lattice_type(cell, L_MONOCLINIC); - cell_set_unique_axis(cell, 'c'); - if ( check_cell(cell) ) fail = 1; - n = uncenter_cell(cell); - if ( check_cell(n) ) fail = 1; + if ( fail ) ERROR("\n"); return fail; } @@ -86,28 +103,100 @@ int main(int argc, char *argv[]) int fail = 0; /* Triclinic P */ - check_centering(10e-10, 20e-10, 30e-10, 100.0, 120.0, 140.0, - L_TRICLINIC, 'P', '*', - ); + fail += check_centering(50e-10, 55e-10, 70e-10, 67.0, 70.0, 77.0, + L_TRICLINIC, 'P', '*'); + /* Monoclinic P */ + fail += check_centering(10e-10, 20e-10, 30e-10, 100.0, 90.0, 90.0, + L_MONOCLINIC, 'P', 'a'); + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 100.0, 90.0, + L_MONOCLINIC, 'P', 'b'); + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 100.0, + L_MONOCLINIC, 'P', 'c'); + /* Monoclinic A */ + fail += check_centering(10e-10, 20e-10, 30e-10, 100.0, 90.0, 90.0, + L_MONOCLINIC, 'A', 'a'); + /* Monoclinic B */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 100.0, 90.0, + L_MONOCLINIC, 'B', 'b'); + /* Monoclinic C */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 100.0, + L_MONOCLINIC, 'C', 'c'); + /* Orthorhombic P */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_ORTHORHOMBIC, 'P', '*'); + /* Orthorhombic A */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_ORTHORHOMBIC, 'A', '*'); + /* Orthorhombic B */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_ORTHORHOMBIC, 'B', '*'); + /* Orthorhombic C */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_ORTHORHOMBIC, 'C', '*'); + /* Orthorhombic I */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_ORTHORHOMBIC, 'I', '*'); + /* Orthorhombic F */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_ORTHORHOMBIC, 'F', '*'); + /* Tetragonal P */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_TETRAGONAL, 'P', 'a'); + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_TETRAGONAL, 'P', 'b'); + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_TETRAGONAL, 'P', 'c'); + /* Tetragonal I */ + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_TETRAGONAL, 'I', 'a'); + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_TETRAGONAL, 'I', 'b'); + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0, + L_TETRAGONAL, 'I', 'c'); + /* Rhombohedral R */ + fail += check_centering(10e-10, 10e-10, 10e-10, 60.0, 60.0, 60.0, + L_RHOMBOHEDRAL, 'R', '*'); + /* Hexagonal P */ + fail += check_centering(10e-10, 20e-10, 30e-10, 120.0, 90.0, 90.0, + L_HEXAGONAL, 'P', 'a'); + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 120.0, 90.0, + L_HEXAGONAL, 'P', 'b'); + fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 120.0, + L_HEXAGONAL, 'P', 'c'); + /* Hexagonal H (PDB-speak for rhombohedral) */ + fail += check_centering(40e-10, 20e-10, 20e-10, 120.0, 90.0, 90.0, + L_HEXAGONAL, 'H', 'a'); + fail += check_centering(20e-10, 40e-10, 20e-10, 90.0, 120.0, 90.0, + L_HEXAGONAL, 'H', 'b'); + fail += check_centering(20e-10, 20e-10, 40e-10, 90.0, 90.0, 120.0, + L_HEXAGONAL, 'H', 'c'); + /* Cubic P */ + fail += check_centering(30e-10, 30e-10, 30e-10, 90.0, 90.0, 90.0, + L_CUBIC, 'P', '*'); + /* Cubic I */ - /* Cubic F */ + fail += check_centering(30e-10, 30e-10, 30e-10, 90.0, 90.0, 90.0, + L_CUBIC, 'I', '*'); + /* Cubic F */ + fail += check_centering(30e-10, 30e-10, 30e-10, 90.0, 90.0, 90.0, + L_CUBIC, 'F', '*'); return fail; } -- cgit v1.2.3