Assemble modelCIF - DUMMY implementation without touching workflow wiring

assets/DUMMY_CHAINWISE_IPTM.tsv

@@ -0,0 +1,3 @@
+0	1	2
+A:B	0.2880	0.2750	0.2900
+B:A	0.2904	0.2801	0.2915

assets/DUMMY_INVALID.mmcif

@@ -0,0 +1 @@
+NOT A VALID MMCIF FILE

assets/DUMMY_IPTM.tsv

@@ -0,0 +1,5 @@
+rank_0	0.617
+rank_1	0.616
+rank_2	0.610
+rank_3	0.606
+rank_4	0.606

assets/DUMMY_MMCIF_rank_0.mmcif

@@ -0,0 +1,142 @@
+data_DUMMY_MMCIF_rank_0
+_entry.id DUMMY_MMCIF_rank_0
+
+_entity.id 1
+_entity.type polymer
+_entity.description 'dummy protein'
+
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.nstd_linkage no
+_entity_poly.nstd_monomer no
+_entity_poly.pdbx_seq_one_letter_code
+;AAAAAAAAAAAAAAAAAAAA
+;
+_entity_poly.pdbx_seq_one_letter_code_can
+;AAAAAAAAAAAAAAAAAAAA
+;
+_entity_poly.pdbx_strand_id A
+_entity_poly.pdbx_target_identifier ?
+
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1 ALA n
+1 2 ALA n
+1 3 ALA n
+1 4 ALA n
+1 5 ALA n
+1 6 ALA n
+1 7 ALA n
+1 8 ALA n
+1 9 ALA n
+1 10 ALA n
+1 11 ALA n
+1 12 ALA n
+1 13 ALA n
+1 14 ALA n
+1 15 ALA n
+1 16 ALA n
+1 17 ALA n
+1 18 ALA n
+1 19 ALA n
+1 20 ALA n
+
+loop_
+_struct_asym.id
+_struct_asym.entity_id
+A 1
+
+loop_
+_ma_target_entity_instance.asym_id
+_ma_target_entity_instance.entity_id
+_ma_target_entity_instance.details
+A 1 'chain A'
+
+loop_
+_ma_data.id
+_ma_data.name
+_ma_data.content_type
+_ma_data.content_type_other_details
+1 'Target sequence' target .
+2 'Model coordinates' 'model coordinates' .
+
+loop_
+_ma_data_group.ordinal_id
+_ma_data_group.group_id
+_ma_data_group.data_id
+1 1 1
+2 2 2
+
+loop_
+_ma_protocol_step.ordinal_id
+_ma_protocol_step.protocol_id
+_ma_protocol_step.step_id
+_ma_protocol_step.method_type
+_ma_protocol_step.step_name
+_ma_protocol_step.details
+_ma_protocol_step.software_group_id
+_ma_protocol_step.input_data_group_id
+_ma_protocol_step.output_data_group_id
+1 1 1 modeling 'Structure prediction' . . 1 2
+
+loop_
+_ma_model_list.ordinal_id
+_ma_model_list.model_name
+_ma_model_list.data_id
+_ma_model_list.model_type
+_ma_model_list.model_type_other_details
+1 'dummy model' 2 'Ab initio model' .
+
+loop_
+_ma_model_group.id
+_ma_model_group.name
+_ma_model_group.details
+1 'All models' .
+
+loop_
+_ma_model_group_link.group_id
+_ma_model_group_link.model_id
+1 1
+
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.auth_seq_id
+_atom_site.auth_asym_id
+_atom_site.pdbx_PDB_model_num
+ATOM 1 C CA . ALA A 1 1 ? 1.007 1.498 1.997 1.0 80.0 1 A 1
+ATOM 2 C CA . ALA A 1 2 ? 2.020 2.485 3.010 1.0 80.5 2 A 1
+ATOM 3 C CA . ALA A 1 3 ? 3.033 3.472 4.023 1.0 81.0 3 A 1
+ATOM 4 C CA . ALA A 1 4 ? 4.007 4.498 4.997 1.0 81.5 4 A 1
+ATOM 5 C CA . ALA A 1 5 ? 5.020 5.485 6.010 1.0 82.0 5 A 1
+ATOM 6 C CA . ALA A 1 6 ? 6.033 6.472 7.023 1.0 82.5 6 A 1
+ATOM 7 C CA . ALA A 1 7 ? 7.007 7.498 7.997 1.0 83.0 7 A 1
+ATOM 8 C CA . ALA A 1 8 ? 8.020 8.485 9.010 1.0 83.5 8 A 1
+ATOM 9 C CA . ALA A 1 9 ? 9.033 9.472 10.023 1.0 84.0 9 A 1
+ATOM 10 C CA . ALA A 1 10 ? 10.007 10.498 10.997 1.0 84.5 10 A 1
+ATOM 11 C CA . ALA A 1 11 ? 11.020 11.485 12.010 1.0 85.0 11 A 1
+ATOM 12 C CA . ALA A 1 12 ? 12.033 12.472 13.023 1.0 85.5 12 A 1
+ATOM 13 C CA . ALA A 1 13 ? 13.007 13.498 13.997 1.0 86.0 13 A 1
+ATOM 14 C CA . ALA A 1 14 ? 14.020 14.485 15.010 1.0 86.5 14 A 1
+ATOM 15 C CA . ALA A 1 15 ? 15.033 15.472 16.023 1.0 87.0 15 A 1
+ATOM 16 C CA . ALA A 1 16 ? 16.007 16.498 16.997 1.0 87.5 16 A 1
+ATOM 17 C CA . ALA A 1 17 ? 17.020 17.485 18.010 1.0 88.0 17 A 1
+ATOM 18 C CA . ALA A 1 18 ? 18.033 18.472 19.023 1.0 88.5 18 A 1
+ATOM 19 C CA . ALA A 1 19 ? 19.007 19.498 19.997 1.0 89.0 19 A 1
+ATOM 20 C CA . ALA A 1 20 ? 20.020 20.485 21.010 1.0 89.5 20 A 1

assets/DUMMY_MMCIF_rank_1.mmcif

@@ -0,0 +1,142 @@
+data_DUMMY_MMCIF_rank_1
+_entry.id DUMMY_MMCIF_rank_1
+
+_entity.id 1
+_entity.type polymer
+_entity.description 'dummy protein'
+
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.nstd_linkage no
+_entity_poly.nstd_monomer no
+_entity_poly.pdbx_seq_one_letter_code
+;AAAAAAAAAAAAAAAAAAAA
+;
+_entity_poly.pdbx_seq_one_letter_code_can
+;AAAAAAAAAAAAAAAAAAAA
+;
+_entity_poly.pdbx_strand_id A
+_entity_poly.pdbx_target_identifier ?
+
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1 ALA n
+1 2 ALA n
+1 3 ALA n
+1 4 ALA n
+1 5 ALA n
+1 6 ALA n
+1 7 ALA n
+1 8 ALA n
+1 9 ALA n
+1 10 ALA n
+1 11 ALA n
+1 12 ALA n
+1 13 ALA n
+1 14 ALA n
+1 15 ALA n
+1 16 ALA n
+1 17 ALA n
+1 18 ALA n
+1 19 ALA n
+1 20 ALA n
+
+loop_
+_struct_asym.id
+_struct_asym.entity_id
+A 1
+
+loop_
+_ma_target_entity_instance.asym_id
+_ma_target_entity_instance.entity_id
+_ma_target_entity_instance.details
+A 1 'chain A'
+
+loop_
+_ma_data.id
+_ma_data.name
+_ma_data.content_type
+_ma_data.content_type_other_details
+1 'Target sequence' target .
+2 'Model coordinates' 'model coordinates' .
+
+loop_
+_ma_data_group.ordinal_id
+_ma_data_group.group_id
+_ma_data_group.data_id
+1 1 1
+2 2 2
+
+loop_
+_ma_protocol_step.ordinal_id
+_ma_protocol_step.protocol_id
+_ma_protocol_step.step_id
+_ma_protocol_step.method_type
+_ma_protocol_step.step_name
+_ma_protocol_step.details
+_ma_protocol_step.software_group_id
+_ma_protocol_step.input_data_group_id
+_ma_protocol_step.output_data_group_id
+1 1 1 modeling 'Structure prediction' . . 1 2
+
+loop_
+_ma_model_list.ordinal_id
+_ma_model_list.model_name
+_ma_model_list.data_id
+_ma_model_list.model_type
+_ma_model_list.model_type_other_details
+1 'dummy model' 2 'Ab initio model' .
+
+loop_
+_ma_model_group.id
+_ma_model_group.name
+_ma_model_group.details
+1 'All models' .
+
+loop_
+_ma_model_group_link.group_id
+_ma_model_group_link.model_id
+1 1
+
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.auth_seq_id
+_atom_site.auth_asym_id
+_atom_site.pdbx_PDB_model_num
+ATOM 1 C CA . ALA A 1 1 ? 0.957 1.533 1.982 1.0 80.0 1 A 1
+ATOM 2 C CA . ALA A 1 2 ? 1.970 2.520 2.995 1.0 80.5 2 A 1
+ATOM 3 C CA . ALA A 1 3 ? 2.983 3.507 4.008 1.0 81.0 3 A 1
+ATOM 4 C CA . ALA A 1 4 ? 3.957 4.533 4.982 1.0 81.5 4 A 1
+ATOM 5 C CA . ALA A 1 5 ? 4.970 5.520 5.995 1.0 82.0 5 A 1
+ATOM 6 C CA . ALA A 1 6 ? 5.983 6.507 7.008 1.0 82.5 6 A 1
+ATOM 7 C CA . ALA A 1 7 ? 6.957 7.533 7.982 1.0 83.0 7 A 1
+ATOM 8 C CA . ALA A 1 8 ? 7.970 8.520 8.995 1.0 83.5 8 A 1
+ATOM 9 C CA . ALA A 1 9 ? 8.983 9.507 10.008 1.0 84.0 9 A 1
+ATOM 10 C CA . ALA A 1 10 ? 9.957 10.533 10.982 1.0 84.5 10 A 1
+ATOM 11 C CA . ALA A 1 11 ? 10.970 11.520 11.995 1.0 85.0 11 A 1
+ATOM 12 C CA . ALA A 1 12 ? 11.983 12.507 13.008 1.0 85.5 12 A 1
+ATOM 13 C CA . ALA A 1 13 ? 12.957 13.533 13.982 1.0 86.0 13 A 1
+ATOM 14 C CA . ALA A 1 14 ? 13.970 14.520 14.995 1.0 86.5 14 A 1
+ATOM 15 C CA . ALA A 1 15 ? 14.983 15.507 16.008 1.0 87.0 15 A 1
+ATOM 16 C CA . ALA A 1 16 ? 15.957 16.533 16.982 1.0 87.5 16 A 1
+ATOM 17 C CA . ALA A 1 17 ? 16.970 17.520 17.995 1.0 88.0 17 A 1
+ATOM 18 C CA . ALA A 1 18 ? 17.983 18.507 19.008 1.0 88.5 18 A 1
+ATOM 19 C CA . ALA A 1 19 ? 18.957 19.533 19.982 1.0 89.0 19 A 1
+ATOM 20 C CA . ALA A 1 20 ? 19.970 20.520 20.995 1.0 89.5 20 A 1