from adding_stats_to_mmcif.add_json_data_to_mmcif import *
import argparse
def addJson2mmcif(json_file, mmcif_file):
gc = AddJsonDataToMmcif()
data = gc.get_data(json_file)
# Can either overwrite existing file, or write to a new one, not sure what would be the best to do...
if data:
ret = gc.add_to_cif(input_mmcif_file=mmcif_file, output_mmcif_file=mmcif_file, data_dictionary=data)
if __name__ == "__main__":
parser = argparse.ArgumentParser()
parser.add_argument("--json", help="input json file", required=True)
parser.add_argument("--mmcif", help="input mmcif file", required=True)
args = parser.parse_args()
addJson2mmcif(json_file=args['json'], mmcif_file=args['mmcif'])
For DLS I suppose the script just needs to call the function and run it on each mmcif file providing an input crystallisation conditions from @Daren-fearon is located in an agreed place.
Requirements, a python3 environment with the adding_stats_to_mmcif python package (https://github.com/berrisfordjohn/adding_stats_to_mmcif) installed.
For DLS I suppose the script just needs to call the function and run it on each mmcif file providing an input crystallisation conditions from @Daren-fearon is located in an agreed place.
Example Json for testing: