diff --git a/test/nick1_mergeable.cif b/test/nick1_mergeable.cif new file mode 100644 index 0000000..0455e23 --- /dev/null +++ b/test/nick1_mergeable.cif @@ -0,0 +1,213 @@ +#\#CIF_2.0 +# +# A test file with two data blocks that should be mergeable +# +# Represents an experiment conducted on two crystals, one +# at one temperature and pressure and Cu K alpha, the +# other at a different temperature and pressure and Mo Ka +# +data_saly2_all_aniso + +_chemical_formula.sum 'C7 H6 O3' +_chemical_formula.weight 132.07 + +_symmetry.cell_setting monoclinic +_symmetry.space_group_name_H-M P_1_21/a_1 +_symmetry.space_group_name_Hall -p_2yab + +loop_ +_space_group_symop.operation_xyz + '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' + +_cell.length_a 11.520(12) +_cell.length_b 11.210(11) +_cell.length_c 4.920(5) +_cell.angle_alpha 90.00000 +_cell.angle_beta 90.8331(5) +_cell.angle_gamma 90.00000 +_cell.volume 635.3(11) +_cell.formula_units_Z 4 + +_exptl_crystal.id second +_exptl_crystal.density_diffrn 1.444 +_exptl_crystal.density_meas 1.234 + +_diffrn.ambient_temperature 293 +_diffrn.ambient_pressure 10 +_diffrn_radiation.type 'Cu K\a' +_diffrn_radiation_wavelength.value 1.5418 +# inserted by JRH; should be able to calculate a default +# based on presence of other items?? +_diffrn_radiation.probe x-ray +# inserted by JRH; there is no way to figure out a +# sensible default here +_reflns.apply_dispersion_to_Fcalc Yes + +loop_ +_atom_type.symbol +_atom_type.atomic_mass +_atom_type.number_in_cell + O 15.999 12 + C 12.011 28 + H 1.008 24 + + +loop_ +_atom_type_scat.symbol +_atom_type_scat.dispersion_real +_atom_type_scat.dispersion_imag +_atom_type_scat.source + O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' + C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' + H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' + + +loop_ +_atom_site.label +_atom_site.fract_x +_atom_site.fract_y +_atom_site.fract_z +_atom_site.U_iso_or_equiv +_atom_site.adp_type +_atom_site.occupancy + + o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 + o2 .4009(5) .5162(5) .2290(11) .033(3) Uani 1.00000 + o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 + c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 + c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 + c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 + c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 + c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 + c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 + c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 + +# In order to test child categories, the following loop +# does not have entries for all atoms, nor do the atoms appear +# in the same order. +loop_ +_atom_site_aniso.label +_atom_site_aniso.U_11 +_atom_site_aniso.U_22 +_atom_site_aniso.U_33 +_atom_site_aniso.U_12 +_atom_site_aniso.U_13 +_atom_site_aniso.U_23 + c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) + c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) + c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) + c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) + o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) + o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) + o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) +# c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) +# c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) +# c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) + +loop_ + _refln.index_h + _refln.index_k + _refln.index_l + _refln.F_meas + _refln.F_calc + 0 0 3 26.557 23.993 + 0 1 1 33.109 32.058 + 1 1 1 9.008 6.604 + +# These have nothing to do with the above sites, just for +# testing purposes. +loop_ + _geom_bond.atom_site_label_1 + _geom_bond.atom_site_label_2 + _geom_bond.site_symmetry_1 + _geom_bond.site_symmetry_2 + _geom_bond.distance + _geom_bond.publ_flag + C1A C2A . . 1.524(4) y + C1A C11A . . 1.539(4) n + C1A C6A . . 1.552(3) n + C1A C10A . . 1.555(4) n + C2A O1A . . 1.434(3) y + C2A C3A . . 1.521(4) n + C2A H2A . . 0.9800 n + C3A C4A . . 1.533(4) n + C3A H3A1 . . 0.9700 n + +data_next_block + +_cell.length_a 11.520(12) +_cell.length_b 11.210(11) +_cell.length_c 4.920(5) +_cell.angle_alpha 90.00000 +_cell.angle_beta 90.8331(5) +_cell.angle_gamma 90.00000 +_cell.volume 635.3(11) +_cell.formula_units_Z 4 + +_exptl_crystal.id first +_exptl_crystal.density_diffrn 1.444 +_exptl_crystal.density_meas 1.234 + +_diffrn.ambient_temperature 293 +_diffrn.ambient_pressure 10 + +_diffrn_radiation.type 'Mo K\a' +_diffrn_radiation_wavelength.value 0.701 +_diffrn_radiation.probe x-ray + +_reflns.apply_dispersion_to_Fcalc Yes + +# These are all dummy values so that they look different +# from the previous block. Final digit is '6' + +loop_ +_atom_site.label +_atom_site.fract_x +_atom_site.fract_y +_atom_site.fract_z +_atom_site.U_iso_or_equiv +_atom_site.adp_type +_atom_site.occupancy + + o1 .5506(5) .6376(5) .1606(11) .035(3) Uani 1.00000 + o2 .4006(5) .5166(5) .2296(11) .033(3) Uani 1.00000 + o3 .2506(5) .5706(5) .6016(13) .043(4) Uani 1.00000 + c1 .4176(7) .6936(8) .4956(15) .029(4) Uani 1.00000 + c2 .3146(7) .6706(8) .6426(16) .031(5) Uani 1.00000 + c3 .2786(8) .7486(8) .8376(17) .040(5) Uani 1.00000 + c4 .3416(9) .8526(8) .8856(18) .045(6) Uani 1.00000 + c5 .4446(9) .8776(9) .7426(18) .045(6) Uani 1.00000 + c6 .4796(8) .7976(8) .5486(17) .038(5) Uani 1.00000 + c7 .4546(7) .6096(7) .2876(16) .029(4) Uani 1.00000 + +# In order to test child categories, the following loop +# does not have entries for all atoms, nor do the atoms appear +# in the same order. +loop_ +_atom_site_aniso.label +_atom_site_aniso.U_11 +_atom_site_aniso.U_22 +_atom_site_aniso.U_33 +_atom_site_aniso.U_12 +_atom_site_aniso.U_13 +_atom_site_aniso.U_23 + c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) + c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) + c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) + c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) + o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) + o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) + o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) +# c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) +# c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) +# c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) + +loop_ + _refln.index_h + _refln.index_k + _refln.index_l + _refln.F_meas + _refln.F_calc + 0 0 3 26.556 23.996 + 0 1 1 33.106 32.056 + 1 1 1 9.006 6.606