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134 lines
3.8 KiB
C
134 lines
3.8 KiB
C
/*
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* Copyright (C) 1992-1994 Dmitrij Frishman <d.frishman at wzw.tum.de>
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*
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* Permission is hereby granted, free of charge, to any person obtaining a copy
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* of this software and associated documentation files (the "Software"), to deal
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* in the Software without restriction, including without limitation the rights
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* to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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* copies of the Software, and to permit persons to whom the Software is
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* furnished to do so, subject to the following conditions:
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*
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* The above copyright notice and this permission notice shall be included in
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* all copies or substantial portions of the Software.
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*
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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* AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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* LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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* OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
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* THE SOFTWARE.
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*/
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#include "stride.h"
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int Process_ATOM(BUFFER Buffer, CHAIN **Chain, int *ChainNumber,
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BOOLEAN *First_ATOM, COMMAND *Cmd)
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{
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char *Field[MAX_FIELD];
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BUFFER Tmp;
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int CC, NR, NA;
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static char LastRes[MAX_CHAIN][RES_FIELD];
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RESIDUE *r;
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if( Cmd->NActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[21])) )
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return(SUCCESS);
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if( Buffer[16] != 'A' && Buffer[16] != ' ' && Buffer[16] != '1' )
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return(SUCCESS);
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if( *First_ATOM ) {
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for( CC=0; CC<MAX_CHAIN; CC++ )
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strcpy(LastRes[CC],"XXXX");
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*First_ATOM = NO;
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}
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for( CC=0; CC < *ChainNumber && Chain[CC]->Id != Buffer[21] ; CC++ );
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if( CC == *ChainNumber ) {
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InitChain(&Chain[CC]);
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Chain[CC]->Id = Buffer[21];
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(*ChainNumber)++;
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}
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else
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if( Chain[CC]->Ter == 1 )
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return(SUCCESS);
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if( Buffer[34] != '.' || Buffer[42] != '.' || Buffer[50] != '.' )
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return(escape(FAILURE,"File %s has no coordinates\n",Cmd->InputFile));
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if( Cmd->Stringent && Buffer[63] != '.')
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return(escape(FAILURE,"File %s has no temperature factor\n",Cmd->InputFile));
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SplitString(Buffer+22,Field,1);
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if( strcmp(Field[0],LastRes[CC]) ) {
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if( strcmp(LastRes[CC],"XXXX") && !FindAtom(Chain[CC],Chain[CC]->NRes,"CA",&NA) ) {
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free(Chain[CC]->Rsd[Chain[CC]->NRes]);
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Chain[CC]->NRes--;
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}
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if( strcmp(LastRes[CC],"XXXX") ) Chain[CC]->NRes++;
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NR = Chain[CC]->NRes;
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strcpy(LastRes[CC],Field[0]);
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Chain[CC]->Rsd[NR] = (RESIDUE *)ckalloc(sizeof(RESIDUE));
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strcpy(Chain[CC]->Rsd[NR]->PDB_ResNumb,LastRes[CC]);
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Chain[CC]->Rsd[NR]->NAtom = 0;
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SplitString(Buffer+17,Field,1);
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strcpy(Chain[CC]->Rsd[NR]->ResType,Field[0]);
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}
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else
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NR = Chain[CC]->NRes;
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NA = Chain[CC]->Rsd[NR]->NAtom;
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if( Buffer[16] != ' ' ) {
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strcpy(Tmp,Buffer);
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Tmp[16] = ' ';
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SplitString(Tmp+12,Field,1);
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}
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else
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SplitString(Buffer+12,Field,1);
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r = Chain[CC]->Rsd[NR];
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strcpy(r->AtomType[NA],Field[0]);
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strcpy(Tmp,Buffer);
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Buffer[38] = ' ';
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SplitString(Tmp+30,Field,1);
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r->Coord[NA][0] = atof(Field[0]);
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strcpy(Tmp,Buffer);
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Buffer[46] = ' ';
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SplitString(Tmp+38,Field,1);
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r->Coord[NA][1] = atof(Field[0]);
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strcpy(Tmp,Buffer);
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Buffer[54] = ' ';
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SplitString(Tmp+46,Field,1);
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r->Coord[NA][2] = atof(Field[0]);
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if( Buffer[57] == '.' ) {
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strcpy(Tmp,Buffer);
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Tmp[60] = ' ';
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SplitString(Tmp+54,Field,1);
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r->Occupancy[NA] = atof(Field[0]);
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}
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else
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r->Occupancy[NA] = -1.00;
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SplitString(Buffer+63,Field,1);
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r->TempFactor[NA] = atof(Field[0]);
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r->NAtom++;
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if( r->NAtom > MAX_AT_IN_RES-1 )
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return(escape(FAILURE,"File %s has too many atoms in residue %s %s %c\n",
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Cmd->InputFile,r->ResType,r->PDB_ResNumb,Chain[CC]->Id));
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return(SUCCESS);
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}
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