static int xtc_header(XDR *xd, int *magic, int *natoms, int64_t *step, real *time,
gmx_bool bRead, gmx_bool *bOK)
{
int result;
if (xdr_int(xd, magic) == 0)
{
return 0;
}
result = XTC_CHECK("natoms", xdr_int(xd, natoms)); /* number of atoms */
if (result)
{
/* Note that XTC wasn't defined to be extensible, so we can't
* fix the fact that we used xdr_int for the step number,
* which is defined to be signed and 32 bit. */
int intStep = *step;
result = XTC_CHECK("step", xdr_int(xd, &intStep)); /* frame number */
*step = intStep;
}
if (result)
{
result = XTC_CHECK("time", xdr_r2f(xd, time, bRead)); /* time */
}
*bOK = (result != 0);
return result;
}
static int xtc_coord(XDR *xd, int *natoms, rvec *box, rvec *x, real *prec, gmx_bool bRead)
{
int i, j, result;
#if GMX_DOUBLE
float *ftmp;
float fprec;
#endif
/* box */
result = 1;
for (i = 0; ((i < DIM) && result); i++)
{
for (j = 0; ((j < DIM) && result); j++)
{
result = XTC_CHECK("box", xdr_r2f(xd, &(box[i][j]), bRead));
}
}
if (!result)
{
return result;
}
#if GMX_DOUBLE
/* allocate temp. single-precision array */
snew(ftmp, (*natoms)*DIM);
/* Copy data to temp. array if writing */
if (!bRead)
{
for (i = 0; (i < *natoms); i++)
{
ftmp[DIM*i+XX] = x[i][XX];
ftmp[DIM*i+YY] = x[i][YY];
ftmp[DIM*i+ZZ] = x[i][ZZ];
}
fprec = *prec;
}
result = XTC_CHECK("x", xdr3dfcoord(xd, ftmp, natoms, &fprec));
/* Copy from temp. array if reading */
if (bRead)
{
for (i = 0; (i < *natoms); i++)
{
x[i][XX] = ftmp[DIM*i+XX];
x[i][YY] = ftmp[DIM*i+YY];
x[i][ZZ] = ftmp[DIM*i+ZZ];
}
*prec = fprec;
}
sfree(ftmp);
#else
result = XTC_CHECK("x", xdr3dfcoord(xd, x[0], natoms, prec));
#endif
return result;
}
static int xtc_header(XDR *xd,int *magic,int *natoms,int *step,real *time,
bool bRead,bool *bOK)
{
int result;
if (xdr_int(xd,magic) == 0)
return 0;
result=XTC_CHECK("natoms", xdr_int(xd,natoms)); /* number of atoms */
if (result)
result=XTC_CHECK("step", xdr_int(xd,step)); /* frame number */
if (result)
result=XTC_CHECK("time", xdr_r2f(xd,time,bRead)); /* time */
*bOK=(result!=0);
return result;
}
