int read_next_xtc(t_fileio* fio, int natoms, int64_t *step, real *time, matrix box, rvec *x, real *prec, gmx_bool *bOK) { int magic; int n; XDR *xd; *bOK = TRUE; xd = gmx_fio_getxdr(fio); /* read header */ if (!xtc_header(xd, &magic, &n, step, time, TRUE, bOK)) { return 0; } /* Check magic number */ check_xtc_magic(magic); if (n > natoms) { gmx_fatal(FARGS, "Frame contains more atoms (%d) than expected (%d)", n, natoms); } *bOK = (xtc_coord(xd, &natoms, box, x, prec, TRUE) != 0); return static_cast<int>(*bOK); }
int read_next_xtc(int fp, int natoms,int *step,real *time, matrix box,rvec *x,real *prec,bool *bOK) { int magic; int n; XDR *xd; *bOK=TRUE; xd = gmx_fio_getxdr(fp); /* read header */ if (!xtc_header(xd,&magic,&n,step,time,TRUE,bOK)) return 0; /* Check magic number */ check_xtc_magic(magic); if (n > natoms) { gmx_fatal(FARGS, "Frame contains more atoms (%d) than expected (%d)", n, natoms); } *bOK=xtc_coord(xd,&natoms,box,x,prec,TRUE); return *bOK; }
int read_first_xtc(int fp,int *natoms,int *step,real *time, matrix box,rvec **x,real *prec,bool *bOK) { int magic; XDR *xd; *bOK=TRUE; xd = gmx_fio_getxdr(fp); /* read header and malloc x */ if ( !xtc_header(xd,&magic,natoms,step,time,TRUE,bOK)) return 0; /* Check magic number */ check_xtc_magic(magic); snew(*x,*natoms); *bOK=xtc_coord(xd,natoms,box,*x,prec,TRUE); return *bOK; }
int read_first_xtc(t_fileio *fio, int *natoms, int64_t *step, real *time, matrix box, rvec **x, real *prec, gmx_bool *bOK) { int magic; XDR *xd; *bOK = TRUE; xd = gmx_fio_getxdr(fio); /* read header and malloc x */ if (!xtc_header(xd, &magic, natoms, step, time, TRUE, bOK)) { return 0; } /* Check magic number */ check_xtc_magic(magic); snew(*x, *natoms); *bOK = (xtc_coord(xd, natoms, box, *x, prec, TRUE) != 0); return static_cast<int>(*bOK); }