Mercurial > repos > guerler > springsuite
diff spring_model.py @ 39:172398348efd draft
"planemo upload commit 26b4018c88041ee0ca7c2976e0a012015173d7b6-dirty"
author | guerler |
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date | Fri, 22 Jan 2021 15:50:27 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_model.py Fri Jan 22 15:50:27 2021 +0000 @@ -0,0 +1,20 @@ +#! /usr/bin/env python3 +import argparse +from spring_package.Modeller import createModel + + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Create a 3D model from HH-search results.') + parser.add_argument('-a', '--a_hhr', help='First HHR target file result', required=True) + parser.add_argument('-b', '--b_hhr', help='Second HHR target file result', required=True) + parser.add_argument('-i', '--index', help='PDB Database Index file (ffindex)', required=True) + parser.add_argument('-d', '--database', help='PDB Database files (ffdata)', required=True) + parser.add_argument('-c', '--cross', help='PDB Cross Reference', required=True) + parser.add_argument('-o', '--output', help='Output model file', required=True) + parser.add_argument('-we', '--wenergy', help='Weight Energy term', type=float, default=-0.01, required=False) + parser.add_argument('-ms', '--minscore', help='Minimum min-Z score threshold', type=float, default=10.0, required=False) + parser.add_argument('-mt', '--maxtries', help='Maximum number of templates', type=int, default=20, required=False) + parser.add_argument('-mc', '--maxclashes', help='Maximum fraction of clashes', type=float, default=0.1, required=False) + parser.add_argument('-sr', '--showtemplate', help='Add reference template to model structure', required=False, default="true") + args = parser.parse_args() + createModel(args)