| #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); |
| } |
|
|
