IDEAS.md

Internal ED format for CIF datablocks

{
  'data_': {
    'id': "lbco",
    'singles': {
      '_cell': {
        'length_a': 3.9,
        'length_b': 3.9,
        'length_c': 3.9,
        'angle_alpha': 90,
        'angle_beta': 90,
        'angle_gamma': 90
      },
      '_space_group': {
        'name_H-M_alt': "P m -3 m",
        'IT_coordinate_system_code': 1
      }
    },
    'tables': {
      '_atom_site': [
          { 'label': "La", 'type_symbol': "La", 'fract_x': "0", 'ADP_type': "Biso" },
          { 'label': "Ba", 'type_symbol': "Ba", 'fract_x': "0", 'ADP_type': "Biso" },
          { 'label': "Co", 'type_symbol': "Co", 'fract_x': "0.5", 'ADP_type': "Biso" },
          { 'label': "O", 'type_symbol': "O", 'fract_x': "0", 'ADP_type': "Biso" }
        ]
    }
  }
}

Parameter name shortcuts

name                                                        value
----                                                        -----

model(lbco) _cell.length_a                                  3.9
model(lbco) _atom_site.fract_x(Co)                          0
exper(hrpt) _pd_phase_block.scale(lbco)                     1.43
exper(hrpt) _pd_background.line_segment_intensity(10)       200

lbco _cell.length_a                                         3.9
lbco _atom_site.fract_x Co                                  0
hrpt _pd_phase_block.scale lbco                             1.43
hrpt _pd_background.line_segment_intensity 10               200

lbco cell.a                                                 3.9
lbco atom.x Co                                              0
hrpt phase.scale lbco                                       1.43
hrpt bkg.intensity 10                                       200

Possible description of constraints in CIF

loop_
_constr.id
_constr.ind_block_id
_constr.ind_parameter_id
_constr.ind_loop_key
_constr.dep_block_id
_constr.dep_parameter_id
_constr.dep_loop_key
_constr.multiplier
1 lbco _cell.length_a     .  cosio _cell.length_a     . 1       # lbco._cell.length_a = cosio._cell.length_a
2 lbco _atom_site.fract_x Co cosio _atom_site.fract_z O 0.3333  # lbco._atom_site.fract_x(Co) = cosio._atom_site.fract_z(O) * 0.3333