Hi,
Below are the draft saveframes for auto-relaxation, tensors, and
interatomic distances as of July based on our ENC discussions. You could
use these as a starting point. I will be trying to refine them, but your
active help where you are working with real data will be great.
Eldon
save_<auto_relaxation>
_Auto_relaxation_list.Sf_category
_Auto_relaxation_list.Sf_framecode
_Auto_relaxation_list.Entry_ID
_Auto_relaxation_list.Sf_ID
_Auto_relaxation_list.ID
_Auto_relaxation_list.Data_file_name
_Auto_relaxation_list.Sample_condition_list_ID
_Auto_relaxation_list.Sample_condition_list_label
_Auto_relaxation_list.Temp_calibration_method
_Auto_relaxation_list.Temp_control_method
_Auto_relaxation_list.Spectrometer_frequency_1H
_Auto_relaxation_list.Common_relaxation_type_name
_Auto_relaxation_list.Relaxation_coherence_type
_Auto_relaxation_list.Relaxation_val_units
_Auto_relaxation_list.Rex_units
_Auto_relaxation_list.Details
_Auto_relaxation_list.Text_data_format
_Auto_relaxation_list.Text_data
loop_
_Auto_relaxation_experiment.Experiment_ID
_Auto_relaxation_experiment.Experiment_name
_Auto_relaxation_experiment.Sample_ID
_Auto_relaxation_experiment.Sample_label
_Auto_relaxation_experiment.Sample_state
_Auto_relaxation_experiment.Sf_ID
_Auto_relaxation_experiment.Entry_ID
_Auto_relaxation_experiment.Auto_relaxation_list_ID
stop_
loop_
_Auto_relaxation_software.Software_ID
_Auto_relaxation_software.Software_label
_Auto_relaxation_software.Method_ID
_Auto_relaxation_software.Method_label
_Auto_relaxation_software.Sf_ID
_Auto_relaxation_software.Entry_ID
_Auto_relaxation_software.Auto_relaxation_list_ID
stop_
loop_
_Auto_relaxation.ID
_Auto_relaxation.Assembly_ID
_Auto_relaxation.Assembly_atom_ID
_Auto_relaxation.Entity_assembly_ID
_Auto_relaxation.Entity_ID
_Auto_relaxation.Comp_index_ID
_Auto_relaxation.Seq_ID
_Auto_relaxation.Comp_ID
_Auto_relaxation.Atom_ID
_Auto_relaxation.Atom_type
_Auto_relaxation.Atom_isotope_number
_Auto_relaxation.Auto_relaxation_val
_Auto_relaxation.Auto_relaxation_val_err
_Auto_relaxation.Rex_val
_Auto_relaxation.Rex_val_err
_Auto_relaxation.Resonance_ID
_Auto_relaxation.Auth_entity_assembly_ID
_Auto_relaxation.Auth_seq_ID
_Auto_relaxation.Auth_comp_ID
_Auto_relaxation.Auth_atom_ID
_Auto_relaxation.Sf_ID
_Auto_relaxation.Entry_ID
_Auto_relaxation.Auto_relaxation_list_ID
stop_
save_
save_<tensor>
_Tensor_list.Sf_category
_Tensor_list.Sf_framecode
_Tensor_list.Entry_ID
_Tensor_list.Sf_ID
_Tensor_list.ID
_Tensor_list.Data_file_name
_Tensor_list.Details
loop_
_Tensor.ID
_Tensor.Shieldings_calc_type_ID
_Tensor.Assembly_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.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.Euler_angle_alpha
_Tensor.Euler_angle_beta
_Tensor.Euler_angle_gamma
_Tensor.Isotropic_val
_Tensor.Anisotropic_val
_Tensor.Rhombic_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_
save_<interatomic_distances>
_Interatomic_distance_list.Sf_category
_Interatomic_distance_list.Sf_framecode
_Interatomic_distance_list.Entry_ID
_Interatomic_distance_list.Sf_ID
_Interatomic_distance_list.ID
_Interatomic_distance_list.Details
_Interatomic_distance_list.Text_data_format
_Interatomic_distance_list.Text_data
loop_
_Interatomic_dist.ID
_Interatomic_dist.Set_ID
_Interatomic_dist.Assembly_atom_ID_1
_Interatomic_dist.Entity_assembly_ID_1
_Interatomic_dist.Entity_ID_1
_Interatomic_dist.Comp_index_ID_1
_Interatomic_dist.Seq_ID_1
_Interatomic_dist.Comp_ID_1
_Interatomic_dist.Atom_ID_1
_Interatomic_dist.Atom_type_1
_Interatomic_dist.Assembly_atom_ID_2
_Interatomic_dist.Entity_assembly_ID_2
_Interatomic_dist.Entity_ID_2
_Interatomic_dist.Comp_index_ID_2
_Interatomic_dist.Seq_ID_2
_Interatomic_dist.Comp_ID_2
_Interatomic_dist.Atom_ID_2
_Interatomic_dist.Atom_type_2
_Interatomic_dist.Auth_asym_ID_1
_Interatomic_dist.Auth_entity_assembly_ID_1
_Interatomic_dist.Auth_seq_ID_1
_Interatomic_dist.Auth_comp_ID_1
_Interatomic_dist.Auth_atom_ID_1
_Interatomic_dist.Auth_asym_ID_2
_Interatomic_dist.Auth_entity_assembly_ID_2
_Interatomic_dist.Auth_seq_ID_2
_Interatomic_dist.Auth_comp_ID_2
_Interatomic_dist.Auth_atom_ID_2
_Interatomic_dist.Sf_ID
_Interatomic_dist.Entry_ID
_Interatomic_dist.Interatomic_distance_list_ID
stop_
save_
Edward d'Auvergne wrote:
Hi Eldon,
I'm ready to place the diffusion tensor data into the file for BMRB
deposition. This, from memory of our discussions at the 2009 ENC,
will require a new saveframe as there is currently no capacity to
store such data. Would the 'Diffusion_tensor' name be reasonable?
Did we come up with any tag names? Maybe I can generate something,
attach it to task #6438 (https://gna.org/task/?6438), and then you
advise on all the tag name changes or other fundamental changes?
Cheers,
Edward
Re: BMRB diffusion tensor saveframes.