diff --git a/wwpdb/utils/nmr/NmrDpUtility.py b/wwpdb/utils/nmr/NmrDpUtility.py index 29c3e948..6b901a06 100644 --- a/wwpdb/utils/nmr/NmrDpUtility.py +++ b/wwpdb/utils/nmr/NmrDpUtility.py @@ -1186,7 +1186,7 @@ def __init__(self, verbose=False, log=sys.stderr): self.__retain_original = True # whether to leave internal commentary note in processed NMR-STAR file self.__leave_intl_note = True - # whether to use reduced atom notation + # whether to use reduced atom notation in warning/error message self.__reduced_atom_notation = True # whether entity category exists (nmr-star specific) diff --git a/wwpdb/utils/nmr/README.md b/wwpdb/utils/nmr/README.md index 5cb8920a..4a94a09d 100644 --- a/wwpdb/utils/nmr/README.md +++ b/wwpdb/utils/nmr/README.md @@ -3,6 +3,7 @@ NmrDpUtility is backend tool of OneDep system utilized for NMR deposition and validation. It accepts a coordinate file and various NMR data files, and generates combined NMR data file in either NEF or NMR-STAR format. Data processing status is reported through a JSON file. The software package can run outside of the OneDep system, called as standalone mode, for which see [instruction](../tests-nmr/README.md) for details. ## How to use + 1. Instantiate NmrDpUtility class ```python @@ -71,7 +72,7 @@ rmsd_overlaid_exactly|param|Positive floating-potnt value. Criterion for detecti NmrDpUtility outputs processed data source file as primary output. The primary output file path /should be specified by *setDestination()* method. When you select NEF The other output file path and parameters should be set through *addOutput()* method: ```python - addOutput(self, name=None, value=None, type='file') + def addOutput(self, name=None, value=None, type='file') ``` @@ -184,27 +185,30 @@ Conventional NMR deposition to OneDep system accepts assigned chemical shift fil ```python model_file_path = 'D_1000259961_model-upload_P1.cif.V1' - cs_file_path = 'D_1000259961_cs-upload_P1.str.V1' + cs_path_list = [{'file_name': 'D_1000259961_cs-upload_P1.str.V1', 'file_type': 'nmr-star', 'original_file_name': 'TGM1D3.str'}] mr_file_type = ['nm-res-xpl', 'nm-res-xpl', 'nm-res-xpl', 'nm-res-xpl', 'nm-res-xpl'] mr_file_path = ['HBDA-5.tbl', 'jhnhacoup3.tbl', 'tgmd3_rdc_caco_ave_v3.tbl', 'tgmd3_rdc_caha_ave_v4.tbl', 'tgmd3_rdc_nh_CHB.tbl'] - util.addInput(name='chem_shift_file_path_list', value=[{'file_name': cs_file_path, 'file_type': 'nmr-star', 'original_file_name': 'TGM1D3.str'}], type='file_dict_list') ar_path_list = [] for i, ar_path in enumerate(mr_file_path): ar_path_list.append({'file_name': data_dir_path + ar_path, 'file_type': mr_file_type[i], 'original_file_name': ar_path}) + + util.addInput(name='chem_shift_file_path_list', value=cs_path_list, type='file_dict_list') util.addInput(name='atypical_restraint_file_path_list', value=ar_path_list, type='file_dict_list') util.addInput(name='coordinate_file_path', value=data_dir_path + model_file_path, type='file') util.addInput(name='nonblk_anomalous_cs', value=True, type='param') util.addInput(name='nonblk_bad_nterm', value=True, type='param') util.addInput(name='resolve_conflict', value=True, type='param') util.addInput(name='check_mandatory_tag', value=False, type='param') - util.addInput(name='remediation', value=True, type='param') + util.addInput(name='remediation', value=True, type='param') # turn on remediation mode util.setLog(data_dir_path + entry_id + '-cs-str-consistency-log.json') util.setDestination(data_dir_path + entry_id + '_cs_mr_merged.str') # combined NMR-STAR file util.setVerbose(False) + util.op('nmr-cs-mr-merge') + ``` -The obtained NMR-STAR file will be validated as NMR unified data file using 'nmr-str-consistency-check' and 'nmr-str2cif-deposit' workflow operations in OneDep system. +The result combined NMR-STAR file will be validated as NMR unified data file using 'nmr-str-consistency-check' and 'nmr-str2cif-deposit' workflow operations in OneDep system. ### Appendix @@ -216,7 +220,7 @@ nmr-star|nm-shi or nm-uni-str|NMR data in NMR-STAR format nef|nm-uni-nef|NMR data in NEF (NMR Exchange Format) pdbx|co-cif|Coordinates in PDBx/mmCIF format nm-res-amb|nm-res-amb|Restraint file in AMBER format -nm-aux-amb|nm-res-amb|Topology file in AMBER format +nm-aux-amb|nm-aux-amb|Topology file in AMBER format nm-res-ari|nm-res-ari|Restraint file in ARIA format nm-res-bio|nm-res-bio|Restraint file in BIOSYM format nm-res-cha|nm-res-cha|Restraint file in CHARMM format diff --git a/wwpdb/utils/tests-nmr/README.md b/wwpdb/utils/tests-nmr/README.md index ec46b1a8..dfb65cc6 100644 --- a/wwpdb/utils/tests-nmr/README.md +++ b/wwpdb/utils/tests-nmr/README.md @@ -57,3 +57,6 @@ python test_ChemCompUtil.py python test_BMRBChemShiftStat.py # Run twice test_BMRBChemShiftStat.py just in case. ``` + +Please see [instruction](../nmr/README.md) about NmrDpUtility class for details. +