| #include "stride.h" |
| #define CO_DIST 6.0 |
| |
| void ContactOrder(CHAIN **Chain, int NChain, COMMAND *Cmd ) |
| { |
|
|
| register int Res1, Res2, At1, At2; |
| int Cn, From, To, NumberOfContacts; |
| char PDB_Start[RES_FIELD], PDB_End[RES_FIELD]; |
| double CO; |
| |
| for( Cn=0; Cn<NChain; Cn++ ) { |
| |
| if( !Chain[Cn]->Valid ) |
| continue; |
| NumberOfContacts = 0; |
| CO = 0.0; |
| if( !strcmp(Cmd->FirstResidue,"") ) { |
| From = 0; |
| strcpy(PDB_Start,Chain[Cn]->Rsd[0]->PDB_ResNumb); |
| } |
| else { |
| if( !PdbN2SeqN(Chain[Cn],Cmd->FirstResidue,&From) ) { |
| fprintf(stderr,"Residue %s does not exist in %s chain %c\n", |
| Cmd->FirstResidue,Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id)); |
| exit(1); |
| } |
| strcpy(PDB_Start,Cmd->FirstResidue); |
| } |
| if( !strcmp(Cmd->LastResidue,"") ) { |
| To = Chain[Cn]->NRes; |
| strcpy(PDB_End,Chain[Cn]->Rsd[Chain[Cn]->NRes-1]->PDB_ResNumb); |
| } |
| else { |
| if( !PdbN2SeqN(Chain[Cn],Cmd->LastResidue,&To) ) { |
| fprintf(stderr,"Residue %s does not exist in %s chain %c\n", |
| Cmd->LastResidue,Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id)); |
| exit(1); |
| } |
| strcpy(PDB_End,Cmd->LastResidue); |
| } |
| for( Res1=From; Res1<To-1; Res1++ ) { |
| for( At1=0; At1<Chain[Cn]->Rsd[Res1]->NAtom; At1++ ) { |
| if( !strcmp(Chain[Cn]->Rsd[Res1]->AtomType[At1],"H") ) |
| continue; |
| for( Res2 = Res1+1; Res2<To; Res2++ ) { |
| for( At2=0; At2<Chain[Cn]->Rsd[Res2]->NAtom; At2++ ) { |
| if( !strcmp(Chain[Cn]->Rsd[Res2]->AtomType[At2],"H") ) |
| continue; |
| if( Dist(Chain[Cn]->Rsd[Res1]->Coord[At1], |
| Chain[Cn]->Rsd[Res2]->Coord[At2]) < CO_DIST) { |
| CO += abs(Res1-Res2); |
| NumberOfContacts++; |
| } |
| } |
| } |
| } |
| } |
| CO = 100.0*CO/NumberOfContacts; |
| CO /= (To-From+1); |
| |
| printf("%s %c %d ( %s ) %d ( %s ) %5.1f\n", |
| Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id),From,PDB_Start,To-1,PDB_End,CO); |
| } |
| exit(0); |
| } |
|
|
