#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; CCId != 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); }