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61 lines
1.8 KiB
C
61 lines
1.8 KiB
C
#include "stride.h"
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int SSBond(CHAIN **Chain, int NChain)
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{
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register int Res1, Res2, Cn1, Cn2;
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int S1, S2, Bn, Cnt=0;
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for( Cn1=0; Cn1<NChain; Cn1++ )
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for( Res1=0; Res1<Chain[Cn1]->NRes; Res1++ ) {
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if( strcmp(Chain[Cn1]->Rsd[Res1]->ResType,"CYS") )
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continue;
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for( Cn2=Cn1; Cn2<NChain; Cn2++ )
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for( Res2 = ( (Cn2 == Cn1)? Res1+1 : 0) ; Res2<Chain[Cn2]->NRes; Res2++ ) {
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if( strcmp(Chain[Cn2]->Rsd[Res2]->ResType,"CYS") )
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continue;
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if( !ExistSSBond(Chain,NChain,Cn1,Cn2,
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Chain[Cn1]->Rsd[Res1]->PDB_ResNumb,
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Chain[Cn2]->Rsd[Res2]->PDB_ResNumb) &&
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FindAtom(Chain[Cn1],Res1,"SG",&S1) && FindAtom(Chain[Cn2],Res2,"SG",&S2) &&
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Dist(Chain[Cn1]->Rsd[Res1]->Coord[S1],
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Chain[Cn2]->Rsd[Res2]->Coord[S2]) <= SSDIST ) {
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Bn = Chain[0]->NBond;
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Chain[0]->SSbond[Bn] = (SSBOND *)ckalloc(sizeof(SSBOND));
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strcpy(Chain[0]->SSbond[Bn]->PDB_ResNumb1,Chain[Cn1]->Rsd[Res1]->PDB_ResNumb);
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strcpy(Chain[0]->SSbond[Bn]->PDB_ResNumb2,Chain[Cn2]->Rsd[Res2]->PDB_ResNumb);
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Chain[0]->SSbond[Bn]->ChainId1 = Chain[Cn1]->Id;
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Chain[0]->SSbond[Bn]->ChainId2 = Chain[Cn2]->Id;
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Chain[0]->SSbond[Bn]->AsnSource = Stride;
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Chain[0]->NBond++;
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Cnt++;
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}
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}
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}
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return(Cnt);
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}
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BOOLEAN ExistSSBond(CHAIN **Chain,int NChain, int Cn1,int Cn2,char *Res1,char *Res2)
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{
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register int i;
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SSBOND *ptr;
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for( i=0; i<Chain[0]->NBond; i++ ) {
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ptr = Chain[0]->SSbond[i];
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if( ( !strcmp(Res1,ptr->PDB_ResNumb1) &&
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!strcmp(Res2,ptr->PDB_ResNumb2) &&
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FindChain(Chain,NChain,ptr->ChainId1) == Cn1 &&
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FindChain(Chain,NChain,ptr->ChainId2) == Cn2 ) ||
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( !strcmp(Res2,ptr->PDB_ResNumb1) &&
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!strcmp(Res1,ptr->PDB_ResNumb2) &&
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FindChain(Chain,NChain,ptr->ChainId1) == Cn2 &&
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FindChain(Chain,NChain,ptr->ChainId2) == Cn1 ) )
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return(SUCCESS);
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}
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return(FAILURE);
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}
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