int Process_HELIX(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd)
{
int CC, HC;
char *Field[MAX_FIELD];
BUFFER Tmp;
if( Cmd->NActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[19])) )
return(SUCCESS);
for( CC=0; CC < *ChainNumber && Chain[CC]->Id != Buffer[19]; CC++ );
if( CC == *ChainNumber ) {
InitChain(&Chain[CC]);
Chain[CC]->Id = Buffer[19];
(*ChainNumber)++;
}
HC = Chain[CC]->NHelix;
Chain[CC]->Helix[HC] = (HELIX *)ckalloc(sizeof(HELIX));
SplitString(Buffer+15,Field,1);
strcpy(Chain[CC]->Helix[HC]->Res1,Field[0]);
SplitString(Buffer+27,Field,1);
strcpy(Chain[CC]->Helix[HC]->Res2,Field[0]);
strcpy(Tmp,Buffer);
Tmp[25] = ' ';
Tmp[37] = ' ';
SplitString(Tmp+21,Field,1);
strcpy(Chain[CC]->Helix[HC]->PDB_ResNumb1,Field[0]);
SplitString(Tmp+33,Field,1);
strcpy(Chain[CC]->Helix[HC]->PDB_ResNumb2,Field[0]);
Chain[CC]->Helix[HC]->InsCode1 = Buffer[25];
Chain[CC]->Helix[HC]->InsCode2 = Buffer[37];
Tmp[40] = ' ';
SplitString(Tmp+38,Field,1);
Chain[CC]->Helix[HC]->Class = atoi(Field[0]);
Chain[CC]->NHelix++;
return(SUCCESS);
}
static int Process_ATOM(BUFFER Buffer, CHAIN **Chain, int *ChainNumber,
BOOLEAN *First_ATOM, StrideCmd *Cmd) {
char *Field[MAX_FIELD];
BUFFER Tmp;
int CC, NR, NA;
static char LastRes[MAX_CHAIN][RES_FIELD];
RESIDUE *r;
if( Cmd->NActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[21])) )
return(SUCCESS);
if( Buffer[16] != 'A' && Buffer[16] != ' ' && Buffer[16] != '1' )
return(SUCCESS);
if( *First_ATOM ) {
for( CC=0; CC<MAX_CHAIN; CC++ )
strcpy(LastRes[CC],"XXXX");
*First_ATOM = NO;
}
for( CC=0; CC < *ChainNumber && Chain[CC]->Id != Buffer[21] ; CC++ );
if( CC == *ChainNumber ) {
InitChain(&Chain[CC]);
Chain[CC]->Id = Buffer[21];
(*ChainNumber)++;
}
else
if( Chain[CC]->Ter == 1 )
return(SUCCESS);
if( Buffer[34] != '.' || Buffer[42] != '.' || Buffer[50] != '.' )
return(escape(FAILURE,"File %s has no coordinates\n",Cmd->InputFile));
if( Cmd->Stringent && Buffer[63] != '.')
return(escape(FAILURE,"File %s has no temperature factor\n",Cmd->InputFile));
SplitString(Buffer+22,Field,1);
if( strcmp(Field[0],LastRes[CC]) ) {
if( strcmp(LastRes[CC],"XXXX") && !FindAtom(Chain[CC],Chain[CC]->NRes,"CA",&NA) ) {
free(Chain[CC]->Rsd[Chain[CC]->NRes]);
Chain[CC]->NRes--;
}
if( strcmp(LastRes[CC],"XXXX") ) Chain[CC]->NRes++;
NR = Chain[CC]->NRes;
strcpy(LastRes[CC],Field[0]);
Chain[CC]->Rsd[NR] = (RESIDUE *)ckalloc(sizeof(RESIDUE));
strcpy(Chain[CC]->Rsd[NR]->PDB_ResNumb,LastRes[CC]);
Chain[CC]->Rsd[NR]->NAtom = 0;
SplitString(Buffer+17,Field,1);
strcpy(Chain[CC]->Rsd[NR]->ResType,Field[0]);
}
else
NR = Chain[CC]->NRes;
NA = Chain[CC]->Rsd[NR]->NAtom;
if( Buffer[16] != ' ' ) {
strcpy(Tmp,Buffer);
Tmp[16] = ' ';
SplitString(Tmp+12,Field,1);
}
else
SplitString(Buffer+12,Field,1);
r = Chain[CC]->Rsd[NR];
strcpy(r->AtomType[NA],Field[0]);
strcpy(Tmp,Buffer);
Buffer[38] = ' ';
SplitString(Tmp+30,Field,1);
r->Coord[NA][0] = atof(Field[0]);
strcpy(Tmp,Buffer);
Buffer[46] = ' ';
SplitString(Tmp+38,Field,1);
r->Coord[NA][1] = atof(Field[0]);
strcpy(Tmp,Buffer);
Buffer[54] = ' ';
SplitString(Tmp+46,Field,1);
r->Coord[NA][2] = atof(Field[0]);
if( Buffer[57] == '.' ) {
strcpy(Tmp,Buffer);
Tmp[60] = ' ';
SplitString(Tmp+54,Field,1);
r->Occupancy[NA] = atof(Field[0]);
}
else
r->Occupancy[NA] = -1.00;
SplitString(Buffer+63,Field,1);
r->TempFactor[NA] = atof(Field[0]);
r->NAtom++;
if( r->NAtom > MAX_AT_IN_RES-1 )
return(escape(FAILURE,"File %s has too many atoms in residue %s %s %c\n",
Cmd->InputFile,r->ResType,r->PDB_ResNumb,Chain[CC]->Id));
return(SUCCESS);
}
int Process_SHEET(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd)
{
int CC, SC, STC;
char *Field[MAX_FIELD];
BUFFER Tmp;
static char PreviousChain, PreviousSheetId[RES_FIELD];
if( Cmd->NActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[21])) )
return(SUCCESS);
for( CC=0; CC < *ChainNumber && Chain[CC]->Id != Buffer[21]; CC++ );
if( CC == *ChainNumber ) {
InitChain(&Chain[CC]);
Chain[CC]->Id = Buffer[21];
(*ChainNumber)++;
}
if( Chain[CC]->NSheet == -1 ) {
PreviousChain = '*';
strcpy(PreviousSheetId,"*");
}
SplitString(Buffer+7,Field,2);
if( atoi(Field[0]) == 1 || Buffer[21] != PreviousChain ) {
if( Buffer[21] == PreviousChain && !strcmp(PreviousSheetId,Field[1]) )
return(FAILURE);
/* die("Here it is! -> %s%c\n", Chain[CC]->File,Chain[CC]->Id);*/
Chain[CC]->NSheet++;
SC = Chain[CC]->NSheet;
Chain[CC]->Sheet[SC] = (SHEET *)ckalloc(sizeof(SHEET));
Chain[CC]->Sheet[SC]->NStrand = 0;
STC = Chain[CC]->Sheet[SC]->NStrand;
strcpy(Chain[CC]->Sheet[SC]->SheetId,Field[1]);
}
else
{
SC = Chain[CC]->NSheet;
STC = Chain[CC]->Sheet[SC]->NStrand;
}
SplitString(Buffer+17,Field,1);
strcpy(Chain[CC]->Sheet[SC]->ResType1[STC],Field[0]);
SplitString(Buffer+28,Field,1);
strcpy(Chain[CC]->Sheet[SC]->ResType2[STC],Field[0]);
strcpy(Tmp,Buffer);
Tmp[27] = ' ';
Tmp[38] = ' ';
SplitString(Tmp+22,Field,1);
strcpy(Chain[CC]->Sheet[SC]->PDB_ResNumb1[STC],Field[0]);
SplitString(Tmp+33,Field,1);
strcpy(Chain[CC]->Sheet[SC]->PDB_ResNumb2[STC],Field[0]);
Chain[CC]->Sheet[SC]->InsCode1[STC] = Buffer[26];
Chain[CC]->Sheet[SC]->InsCode2[STC] = Buffer[37];
SplitString(Buffer+38,Field,1);
Chain[CC]->Sheet[SC]->Sence[STC] = atoi(Field[0]);
if( Buffer[45] != ' ' ) {
Chain[CC]->Sheet[SC]->RegYN[STC] = 1;
SplitString(Buffer+45,Field,1);
strcpy(Chain[CC]->Sheet[SC]->ResTypeReg1[STC],Field[0]);
SplitString(Buffer+60,Field,1);
strcpy(Chain[CC]->Sheet[SC]->ResTypeReg2[STC],Field[0]);
Tmp[55] = ' ';
Tmp[70] = ' ';
SplitString(Tmp+50,Field,1);
strcpy(Chain[CC]->Sheet[SC]->PDB_ResNumbReg1[STC],Field[0]);
SplitString(Tmp+66,Field,1);
strcpy(Chain[CC]->Sheet[SC]->PDB_ResNumbReg2[STC],Field[0]);
Chain[CC]->Sheet[SC]->InsCodeReg1[STC] = Buffer[54];
Chain[CC]->Sheet[SC]->InsCodeReg2[STC] = Buffer[69];
Tmp[45] = ' ';
Tmp[60] = ' ';
SplitString(Tmp+41,Field,1);
strcpy(Chain[CC]->Sheet[SC]->AtomNameReg1[STC],Field[0]);
SplitString(Tmp+56,Field,1);
strcpy(Chain[CC]->Sheet[SC]->AtomNameReg2[STC],Field[0]);
}
else Chain[CC]->Sheet[SC]->RegYN[STC] = 0;
strcpy(PreviousSheetId,Chain[CC]->Sheet[SC]->SheetId);
PreviousChain = Buffer[21];
Chain[CC]->Sheet[SC]->NStrand++;
return(SUCCESS);
}