a interface-molecule record contains information about pvalue and residues.
—————————————————————————– pisa assemblies: —————————————————————————–
pisa_results name status total_asm asm_set ser_no assembly id size mmsize diss_energy asa bas entropy diss_area int_energy n_uc n_diss symNumber molecule chain_id rxx rxy rxz tx ryx ryy ryz ty rzx rzy rzz tz rxx-f rxy-f rxz-f tx-f ryx-f ryy-f ryz-f ty-f rzx-f rzy-f rzz-f tz-f
20100213 prep-for-pisa needs to make directory, config file, write the pdb file and thre return value should be #f if there was a problem or some value where we can check that pisa -analyse ran (probably a directory). It is not clear right now where the output is going. config files has PISA_WORK_ROOT coot-pisa but things seems to be written to DATA_ROOT /home/emsley/ccp4/ccp4-6.1.3/share/pisa which seems like a bug (or something like it) in pisa. Needs rechecking.
pdb_entry pdb_code status n_interfaces interface id type n_occ int_area int_solv_en pvalue stab_en css overlap x-rel fixed h-bonds n_bonds bond chain-1 res-1 seqnum-1 inscode-1 atname-1 chain-2 res-2 seqnum-2 inscode-2 atname-2 dist salt-bridges n-bonds bond chain-1 res-1 seqnum-1 inscode-1 atname-1 chain-2 res-2 seqnum-2 inscode-2 atname-2 dist ss-bonds n-bonds bond chain-1 res-1 seqnum-1 inscode-1 atname-1 chain-2 res-2 seqnum-2 inscode-2 atname-2 dist cov-bonds n-bonds bond chain-1 res-1 seqnum-1 inscode-1 atname-1 chain-2 res-2 seqnum-2 inscode-2 atname-2 dist molecule id chain_id class symop symop_no cell_i cell_j cell_k rxx rxy rxz tx ryx ryy ryz ty rzx rzy rzz tz int_natoms int_nres int_area int_solv_en pvalue residues residue ser_no name seq_num ins_code bonds asa bsa solv_en