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| author | Eric Messick <ericm@nanorex.com> | 2008-08-30 04:26:28 +0000 |
|---|---|---|
| committer | Eric Messick <ericm@nanorex.com> | 2008-08-30 04:26:28 +0000 |
| commit | 50fcd2c3bc66ff8ddcc05f364a2a1eae35f59637 (patch) | |
| tree | ca1a747f112fd31d0258016ce54885c9719d6fbb | |
| parent | 56396296de8908e4bf4a290e78bf4d8459fa8fdb (diff) | |
| download | nanoengineer-theirix-50fcd2c3bc66ff8ddcc05f364a2a1eae35f59637.tar.gz nanoengineer-theirix-50fcd2c3bc66ff8ddcc05f364a2a1eae35f59637.zip | |
Reindex malformed .in files
| -rwxr-xr-x | cad/src/tools/AMBER/SplitDotInFile.py | 18 |
1 files changed, 15 insertions, 3 deletions
diff --git a/cad/src/tools/AMBER/SplitDotInFile.py b/cad/src/tools/AMBER/SplitDotInFile.py index 267ae8abb..ed5cc2424 100755 --- a/cad/src/tools/AMBER/SplitDotInFile.py +++ b/cad/src/tools/AMBER/SplitDotInFile.py @@ -56,14 +56,26 @@ def parseInFile(fileName): out = open(newFileName, 'w') nextIndex = 1 inFile = True + warned = False if (inFile): # Within the residue itself, column 0 is an index number # which usually increments sequentially. - if (columns[0] != "%d" % nextIndex): + index = int(columns[0]) + igraph = columns[1] + isymbl = columns[2] + itree = columns[3] + na = int(columns[4]) + nb = int(columns[5]) + nc = int(columns[6]) + r = float(columns[7]) + theta = float(columns[8]) + phi = float(columns[9]) + print >>out, "%3d %4s %2s %s %3d %3d %3d %10.3f %10.3f %10.3f" % (nextIndex, igraph, isymbl, itree, na, nb, nc, r, theta, phi) + if (index != nextIndex and not warned): print "%s %s index not sequential" % (fileName, newFileName) - print >>out, line.rstrip() - nextIndex = int(columns[0]) + 1 + warned = True + nextIndex = nextIndex + 1 if (__name__ == '__main__'): |