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 write_xtc(int fp,
int natoms,int step,real time,
matrix box,rvec *x,real prec)
{
int magic_number = XTC_MAGIC;
XDR *xd;
bool bDum;
int bOK;
xd = gmx_fio_getxdr(fp);
/* write magic number and xtc identidier */
if (xtc_header(xd,&magic_number,&natoms,&step,&time,FALSE,&bDum) == 0)
{
return 0;
}
/* write data */
bOK = xtc_coord(xd,&natoms,box,x,&prec,FALSE); /* bOK will be 1 if writing went well */
if(bOK)
{
if(gmx_fio_flush(fp) !=0)
{
bOK = 0;
}
}
return bOK; /* 0 if bad, 1 if writing went well */
}
int write_xtc(XDRFILE *xd,
int natoms,int step,float time,
matrix box,rvec *x,float prec)
/* Write a frame to xtc file */
{
int result;
if ((result = xtc_header(xd,&natoms,&step,&time,FALSE)) != exdrOK)
return result;
if ((result = xtc_coord(xd,&natoms,box,x,&prec,0)) != exdrOK)
return result;
return exdrOK;
}
int read_xtc(XDRFILE *xd,
int natoms,int *step,float *time,
matrix box,rvec *x,float *prec)
/* Read subsequent frames */
{
int result;
if ((result = xtc_header(xd,&natoms,step,time,TRUE)) != exdrOK)
return result;
if ((result = xtc_coord(xd,&natoms,box,x,prec,1)) != exdrOK)
return result;
return exdrOK;
}
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);
}
int write_xtc(t_fileio *fio,
int natoms, int64_t step, real time,
const rvec *box, const rvec *x, real prec)
{
int magic_number = XTC_MAGIC;
XDR *xd;
gmx_bool bDum;
int bOK;
if (!fio)
{
/* This means the fio object is not being used, e.g. because
we are actually writing TNG output. We still have to return
a pseudo-success value, to keep some callers happy. */
return 1;
}
xd = gmx_fio_getxdr(fio);
/* write magic number and xtc identidier */
if (xtc_header(xd, &magic_number, &natoms, &step, &time, FALSE, &bDum) == 0)
{
return 0;
}
/* write data */
bOK = xtc_coord(xd, &natoms, const_cast<rvec *>(box), const_cast<rvec *>(x), &prec, FALSE); /* bOK will be 1 if writing went well */
if (bOK)
{
if (gmx_fio_flush(fio) != 0)
{
bOK = 0;
}
}
return bOK; /* 0 if bad, 1 if writing went well */
}
