122 lines
3.5 KiB
C
122 lines
3.5 KiB
C
#include "stride.h"
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int ReadPDBFile(CHAIN **Chain, int *Cn, COMMAND *Cmd)
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{
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int ChainCnt, InfoCnt, i;
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enum METHOD Method = XRay;
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BOOLEAN First_ATOM, Published=YES, DsspAssigned=NO;
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float Resolution = 0.0;
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FILE *pdb;
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BUFFER Buffer;
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char *Info[MAX_INFO], PdbIdent[5];
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RESIDUE *r;
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CHAIN *c;
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*Cn= 0;
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InfoCnt = 0;
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strcpy(PdbIdent,"~~~~");
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if( !(pdb = fopen(Cmd->InputFile,"r")) )
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return(FAILURE);
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First_ATOM = YES;
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while( fgets(Buffer,BUFSZ,pdb) ) {
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if(!strncmp(Buffer,"HEADER",6)) {
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Info[InfoCnt] = (char *)ckalloc(BUFSZ*sizeof(char));
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strcpy(Info[InfoCnt],"HDR ");
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strcat(Info[InfoCnt++],Buffer+10);
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strncpy(PdbIdent,Buffer+62,4);
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PdbIdent[4] = '\0';
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}
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else
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if(!strncmp(Buffer,"AUTHOR",6)) {
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Info[InfoCnt] = (char *)ckalloc(BUFSZ*sizeof(char));
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strcpy(Info[InfoCnt],"AUT ");
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strcat(Info[InfoCnt++],Buffer+10);
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}
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else
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if(!strncmp(Buffer,"SOURCE",6)) {
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Info[InfoCnt] = (char *)ckalloc(BUFSZ*sizeof(char));
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strcpy(Info[InfoCnt],"SRC ");
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strcat(Info[InfoCnt++],Buffer+10);
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}
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else
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if(!strncmp(Buffer,"COMPND",6)) {
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if( !Process_COMPND(Buffer,&Method) )
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return(FAILURE);
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else {
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Info[InfoCnt] = (char *)ckalloc(BUFSZ*sizeof(char));
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strcpy(Info[InfoCnt],"CMP ");
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strcat(Info[InfoCnt++],Buffer+10);
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}
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}
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else if(!strncmp(Buffer,"JRNL",4) && !Process_JRNL(Buffer,&Published))
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return(FAILURE);
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else if(!strncmp(Buffer,"REMARK",6) && !Process_REMARK(Buffer,&Method,&Resolution,
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&DsspAssigned))
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return(FAILURE);
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else if(!strncmp(Buffer,"EXPDTA",6) && !Process_EXPDTA(Buffer,&Method))
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return(FAILURE);
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else if(!strncmp(Buffer,"MODEL",5) && !Process_MODEL(&Method))
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return(FAILURE);
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else if(!strncmp(Buffer,"ENDMDL",6)) {
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Process_ENDMDL(Buffer,Chain,Cn);
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break;
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}
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else if(!strncmp(Buffer,"HELIX",5) && !Process_HELIX(Buffer,Chain,Cn,Cmd))
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return(FAILURE);
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else if(!strncmp(Buffer,"SHEET",5) && !Process_SHEET(Buffer,Chain,Cn,Cmd))
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return(FAILURE);
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else if(!strncmp(Buffer,"TURN",4) && !Process_TURN(Buffer,Chain,Cn,Cmd))
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return(FAILURE);
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else if(!strncmp(Buffer,"SSBOND",6) && !Process_SSBOND(Buffer,Chain,Cn,Cmd))
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return(FAILURE);
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else if(!strncmp(Buffer,"ATOM",4) && !Process_ATOM(Buffer,Chain,Cn,&First_ATOM,Cmd))
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return(FAILURE);
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}
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fclose(pdb);
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for( ChainCnt=0; ChainCnt< *Cn; ChainCnt++ ) {
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c = Chain[ChainCnt];
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if( c->NRes != 0 && !FindAtom(c,c->NRes,"CA",&i) )
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c->NRes--;
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strcpy(c->File,Cmd->InputFile);
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strcpy(c->PdbIdent,PdbIdent);
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if( c->NRes != 0 ) c->NRes++;
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if( c->NSheet != -1 ) c->NSheet++;
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c->Resolution = Resolution;
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c->Method = Method;
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c->Published = Published;
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c->DsspAssigned = DsspAssigned;
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c->NInfo = InfoCnt;
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for(i=0; i<InfoCnt; i++) {
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c->Info[i] = (char *)ckalloc(BUFSZ*sizeof(char));
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strcpy(c->Info[i],Info[i]);
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c->Info[i][71] = '\0';
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}
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for( i=0; i<c->NRes; i++ ) {
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r = c->Rsd[i];
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r->Inv = (INVOLVED *)ckalloc(sizeof(INVOLVED));
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r->Prop = (PROPERTY *)ckalloc(sizeof(PROPERTY));
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r->Inv->NBondDnr = 0;
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r->Inv->NBondAcc = 0;
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r->Inv->InterchainHBonds = NO;
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r->Prop->Asn = 'C';
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r->Prop->PdbAsn = 'C';
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r->Prop->DsspAsn = 'C';
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r->Prop->Solv = 0.0;
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r->Prop->Phi = 360.0;
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r->Prop->Psi = 360.0;
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}
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}
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for(i=0; i<InfoCnt; i++)
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free(Info[i]);
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return(SUCCESS);
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}
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