On 24/06/13 14:13, Alan Cheung wrote:
Dear All - How does coot assign secondary structure? It seems
different from DSSP and pymol.
It uses mmdb's CalcSecStructure() function (which was written by Liz
Potterton, I believe).
I text searched the manual but couldn't find anything about it...
I didn't finish the interface properly :-/
More importantly, can coot output its secondary structure assignments
into PDB records?
No. Should be trivial to add though (not that that's much help ATM).
FYI, here's what's in the source code:
/* Placeholder only.
not documented, it doesn't work yet, because CalcSecStructure()
creates SS type on the residues, it does not build and store
CHelix, CStrand, CSheet records. */
void write_header_secondary_structure_info(int imol, const char *file_name);
Paul.
