new feature: load filter "biomolecule 1;bmchains=_"
-- underscore indicates to generate new chain IDs by appending a number prefixed with '_'
-- prevents ambiguity of C becoming "C1" and C1 already being present (1o0u, though in this case
there are no added chains)
$ load *1auy filter "biomolecule 1;bmchains=_"
$ print this.chains.pivot.keys.join(" ")
A A_1 A_10 A_11 A_12 ... C_7 C_8 C_9
bug fix: select bonds @x doesn't accept an array variable
-- where x is an array, perhaps from
x = getProperty("bondinfo").select("(_bpt) where color='[xffff00]'")
-- really the only way to select bonds programmatically efficiently
-- previously, this could only be a literal array, with brackets:
select bonds [2,3,4]
new feature: CIF reader updates support for magnetic spin space groups (SSGs) "spinCIF" format
-- reads the following (provisional) spinCIF tags:
_atom_site_spin_moment.axis_u
_atom_site_spin_moment.axis_v
_atom_site_spin_moment.axis_w
_atom_site_spin_moment.label
_atom_site_spin_moment.magnitude
_atom_site_spin_moment.symmform_uvw
_space_group_spin.collinear_direction_xyz
_space_group_spin.coplanar_perp_uvw
_space_group_spin.coplanar_perp_xyz
_space_group_spin.coplanar_plane_rotation_angle
_space_group_spin.name_SpSG_Chen
_space_group_spin.number_SpSG_Chen
_space_group_spin.rotation_angle
_space_group_spin.rotation_axis_xyz
_space_group_spin.transform_spinframe_P_abc
_space_group_symop_spin_lattice.id
_space_group_symop_spin_lattice.uvw
_space_group_symop_spin_lattice.xyz
_space_group_symop_spin_operation.id
_space_group_symop_spin_operation.uvw
_space_group_symop_spin_operation.xyz
new feature: ROTATE VECTORS axis degrees
-- rotates magnetic structure magnet moments about the given axis (just a single point) the specified number of degrees
-- optional axis, rotates using the axis specified in the CIF file
or {0 0 1} if no axis from:
_space_group_spin.coplanar_perp_uvw
_space_group_spin.rotation_axis_xyz
-- also works with magCIF files
new feature: SPIN VECTORS axis degrees
-- same as ROTATE VECTORS, but starts the vectors spinning
-- canceled with any ROTATE VECTOR command or RESET VECTORS or SPIN OFF
new feature: RESET VECTORS
-- resets magnetic structure magnetic moment rotation to the original in a CIF file
-- operates on the current model only
-- same as rotate VECTORS (with on additional parameters)