Comments (6)
What's the output of your compiled mkdssp, when used on a mmCIF file?
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On cmbi23
$ mkdssp /mnt/cmbi4/mmCIF/1crn.cif.gz
DSSP could not be created due to an error:
empty protein, or no valid complete residues
On cmbi4, using the exact same file:
$ mkdssp /data/mmCIF/1crn.cif.gz
==== Secondary Structure Definition by the program DSSP, CMBI version by M.L. Hekkelman/2010-10-21 ==== DATE=2014-10-02 .
REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 .
HEADER PLANT SEED PROTEIN, PLANT PROTEIN 1981-07-28 1CRN .
COMPND CRAMBIN .
SOURCE Crambe hispanica subsp. abyssinica .
AUTHOR Hendrickson, W.A.; Teeter, M.M. .
46 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) .
3007.3 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) .
27 58.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES .
0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .
3 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .
0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES .
...
from hssp.
This seems to work for an unzipped file, but not for a gzipped-file...
from hssp.
2.2.3 works on cmbi4 and my local machine. This problem could be compiler-related.
from hssp.
Defining USE_COMPRESSION in structure.h fixes the problem. Now we have to find out why USE_COMPRESSION isn't defined automatically on cmbi23.
from hssp.
No, a compiler flag should be used instead. Closing this issue, discuss further at #39
from hssp.
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