Mercurial > repos > chemteam > gmx_restraints
diff merge_top.py @ 0:72c2b7992c26 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"
author | chemteam |
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date | Wed, 20 Nov 2019 11:14:52 -0500 |
parents | |
children | 42e4eda6eb5d |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/merge_top.py Wed Nov 20 11:14:52 2019 -0500 @@ -0,0 +1,38 @@ +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))