Mercurial > repos > chemteam > gmx_merge_topology_files
view merge_top.py @ 0:33ed3c26b8c2 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7ba07c3130a2170e8f91acc4a81f5626563a79eb
author | chemteam |
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date | Thu, 28 Mar 2019 10:12:00 -0400 |
parents | |
children | 06ea4e040d45 |
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import re import sys def combine_tops(top_text, itp_texts): """ Search through parent topology top_text and replace #include lines with the relevant child topologies from the dictionary itp_texts """ for itp in itp_texts: # split on include string, then rejoin around itp file spl = re.split('#include ".*{}"\n'.format(itp), top_text) top_text = itp_texts[itp].join(spl) return top_text top = sys.argv[1] # parent topology file itps_file = sys.argv[2] # file with list of child topologies (.itp files) with open(itps_file) as f: itps = f.read().split() with open(top, 'r') as f: top_text = f.read() itp_texts = {} # create dictionary of child topologies for itp in itps: with open(itp, 'r') as f: itp_texts[itp] = f.read() for itp in itp_texts: # child tops may also refer to each other; we need to check this itp_texts[itp] = combine_tops(itp_texts[itp], itp_texts) with open('top_output.top', 'w') as f: # now combine all children into the parent f.write(combine_tops(top_text, itp_texts))