Hi,
The suggestions for the tensor saveframe overall look fine. Instead of
including the shape of the tensor in the '.Details' tag or the
'.Speroid_type' tag, I would suggest creating a tag
'_Tensor_list.Tensor_shape' tag with enumerations like 'isotropic,'
'anisotropic,' 'rhombic,' 'anisotropic prolate,' and others. A full list
of tags for the saveframe is given below. I hope I have them all in
there. I think having one general saveframe for tensors is fine and then
in one file using separate tensor saveframes where appropriate would
work. The list of tags in the loop has become quite long, but only those
relevant to the specific type of tensor need to be used.
The tensor saveframe would go in supercategory 8 for structure and the
Shielding_tensor saveframe will be obsoleted.
Thanks,
Eldon
save_<tensor>
_Tensor_list.Sf_category
_Tensor_list.Sf_framecode
_Tensor_list.Entry_ID
_Tensor_list.Sf_ID
_Tensor_list.ID
_Tensor_list.Tensor_type
_Tensor_list.Tensor_shape
_Tensor_list.Matrix_val_units
_Tensor_list.Isotropic_val_type
_Tensor_list.Angle_units
_Tensor_list.Isotropic_val_formula
_Tensor_list.Anisotropic_val_formula
_Tensor_list.Rhombic_val_formula
_Tensor_list.Euler_angle_type
_Tensor_list.Data_file_name
_Tensor_list.Details
loop_
_Tensor.ID
_Tensor.Calc_type_ID
_Tensor.Assembly_atom_ID
_Tensor.Entity_assembly_ID
_Tensor.Entity_ID
_Tensor.Comp_index_ID
_Tensor.Seq_ID
_Tensor.Comp_ID
_Tensor.Atom_ID
_Tensor.Atom_type
_Tensor.Atom_isotope_number
_Tensor.Axial_sym_axis_polar_angle
_Tensor.Axial_sym_axis_aximuthal_angle
_Tensor.Isotropic_val
_Tensor.Anisotropic_val
_Tensor.Rhombic_val
_Tensor.Euler_angle_alpha
_Tensor.Euler_angle_beta
_Tensor.Euler_angle_gamma
_Tensor.Isotropic_comp_1_1_val
_Tensor.Isotropic_comp_2_2_val
_Tensor.Isotropic_comp_3_3_val
_Tensor.Anti_sym_comp_1_2_val
_Tensor.Anti_sym_comp_1_3_val
_Tensor.Anti_sym_comp_2_3_val
_Tensor.Sym_traceless_comp_1_1_val
_Tensor.Sym_traceless_comp_1_2_val
_Tensor.Sym_traceless_comp_1_3_val
_Tensor.Sym_traceless_comp_2_2_val
_Tensor.Sym_traceless_comp_2_3_val
_Tensor.Reduceable_matrix_1_1_val
_Tensor.Reduceable_matrix_1_2_val
_Tensor.Reduceable_matrix_1_3_val
_Tensor.Reduceable_matrix_2_1_val
_Tensor.Reduceable_matrix_2_2_val
_Tensor.Reduceable_matrix_2_3_val
_Tensor.Reduceable_matrix_3_1_val
_Tensor.Reduceable_matrix_3_2_val
_Tensor.Reduceable_matrix_3_3_val
_Tensor.Auth_entity_assembly_ID
_Tensor.Auth_seq_ID
_Tensor.Auth_comp_ID
_Tensor.Auth_atom_ID
_Tensor.Sf_ID
_Tensor.Entry_ID
_Tensor.Tensor_list_ID
stop_
save_
Re: BMRB diffusion tensor saveframes.