Mercurial > repos > fmercuri > gmx_npt_daimoners
changeset 4:e600dd282f81 draft
Deleted selected files
author | fmercuri |
---|---|
date | Mon, 28 Jun 2021 10:44:23 +0000 |
parents | 7e1cfe0c55de |
children | 7f3fb5575cf3 |
files | merge_top.py |
diffstat | 1 files changed, 0 insertions(+), 38 deletions(-) [+] |
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--- a/merge_top.py Mon Jun 28 10:44:15 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,38 +0,0 @@ -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))