File size: 2,764 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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 | #include "stride.h"
int Process_ATOM(BUFFER Buffer, CHAIN **Chain, int *ChainNumber,
BOOLEAN *First_ATOM, COMMAND *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);
}
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