void read_trnheader(char *fn,t_trnheader *trn)
{
int fp;
bool bOK;
fp = open_trn(fn,"r");
if (!do_trnheader(fp,TRUE,trn,&bOK))
gmx_fatal(FARGS,"Empty file %s",fn);
close_trn(fp);
}
void read_trnheader(const char *fn,t_trnheader *trn)
{
t_fileio *fio;
gmx_bool bOK;
fio = open_trn(fn,"r");
if (!do_trnheader(fio,TRUE,trn,&bOK))
gmx_fatal(FARGS,"Empty file %s",fn);
close_trn(fio);
}
static gmx_bool do_trn(t_fileio *fio, gmx_bool bRead, int *step, real *t, real *lambda,
rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
{
t_trnheader *sh;
gmx_bool bOK;
snew(sh, 1);
if (!bRead)
{
sh->box_size = (box) ? sizeof(matrix) : 0;
sh->x_size = ((x) ? (*natoms*sizeof(x[0])) : 0);
sh->v_size = ((v) ? (*natoms*sizeof(v[0])) : 0);
sh->f_size = ((f) ? (*natoms*sizeof(f[0])) : 0);
sh->natoms = *natoms;
sh->step = *step;
sh->nre = 0;
sh->t = *t;
sh->lambda = *lambda;
}
if (!do_trnheader(fio, bRead, sh, &bOK))
{
return FALSE;
}
if (bRead)
{
*natoms = sh->natoms;
*step = sh->step;
*t = sh->t;
*lambda = sh->lambda;
if (sh->ir_size)
{
gmx_file("inputrec in trn file");
}
if (sh->e_size)
{
gmx_file("energies in trn file");
}
if (sh->top_size)
{
gmx_file("topology in trn file");
}
if (sh->sym_size)
{
gmx_file("symbol table in trn file");
}
}
bOK = do_htrn(fio, sh, box, x, v, f);
sfree(sh);
return bOK;
}
int read_trr_natoms(char *fn,int *natoms)
{
XDRFILE *xd;
t_trnheader sh;
int result;
xd = xdrfile_open(fn,"r");
if (NULL == xd)
return exdrFILENOTFOUND;
if ((result = do_trnheader(xd,1,&sh)) != exdrOK)
return result;
xdrfile_close(xd);
*natoms = sh.natoms;
return exdrOK;
}
static int do_trn(XDRFILE *xd,mybool bRead,int *step,float *t,float *lambda,
matrix box,int *natoms,rvec *x,rvec *v,rvec *f)
{
t_trnheader *sh;
int result;
sh = calloc(1,sizeof(*sh));
if (!bRead) {
sh->box_size = (NULL != box) ? sizeof(matrix):0;
sh->x_size = ((NULL != x) ? (*natoms*sizeof(x[0])):0);
sh->v_size = ((NULL != v) ? (*natoms*sizeof(v[0])):0);
sh->f_size = ((NULL != f) ? (*natoms*sizeof(f[0])):0);
sh->natoms = *natoms;
sh->step = *step;
sh->nre = 0;
sh->td = *t;
sh->lambdad = *lambda;
sh->tf = *t;
sh->lambdaf = *lambda;
}
if ((result = do_trnheader(xd,bRead,sh)) != exdrOK)
return result;
if (bRead) {
*natoms = sh->natoms;
*step = sh->step;
*t = sh->td;
*lambda = sh->lambdad;
}
if ((result = do_htrn(xd,bRead,sh,box,x,v,f)) != exdrOK)
return result;
free(sh);
return exdrOK;
}
gmx_bool fread_trnheader(t_fileio *fio, t_trnheader *trn, gmx_bool *bOK)
{
return do_trnheader(fio, TRUE, trn, bOK);
}
bool fread_trnheader(int fp,t_trnheader *trn, bool *bOK)
{
return do_trnheader(fp,TRUE,trn,bOK);
}
