File size: 1,934 Bytes
80a72c3 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 | #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);
}
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