void rewind_trj(t_trxstatus *status)
{
initcount(status);
gmx_fio_rewind(status->fio);
}
ener_file_t open_enx(const char *fn,const char *mode)
{
int nre,i;
gmx_enxnm_t *nms=NULL;
int file_version=-1;
t_enxframe *fr;
gmx_bool bWrongPrecision,bOK=TRUE;
struct ener_file *ef;
snew(ef,1);
if (mode[0]=='r') {
ef->fio=gmx_fio_open(fn,mode);
gmx_fio_checktype(ef->fio);
gmx_fio_setprecision(ef->fio,FALSE);
do_enxnms(ef,&nre,&nms);
snew(fr,1);
do_eheader(ef,&file_version,fr,nre,&bWrongPrecision,&bOK);
if(!bOK)
{
gmx_file("Cannot read energy file header. Corrupt file?");
}
/* Now check whether this file is in single precision */
if (!bWrongPrecision &&
((fr->e_size && (fr->nre == nre) &&
(nre*4*(long int)sizeof(float) == fr->e_size)) ) )
{
fprintf(stderr,"Opened %s as single precision energy file\n",fn);
free_enxnms(nre,nms);
}
else
{
gmx_fio_rewind(ef->fio);
gmx_fio_checktype(ef->fio);
gmx_fio_setprecision(ef->fio,TRUE);
do_enxnms(ef,&nre,&nms);
do_eheader(ef,&file_version,fr,nre,&bWrongPrecision,&bOK);
if(!bOK)
{
gmx_file("Cannot write energy file header; maybe you are out of quota?");
}
if (((fr->e_size && (fr->nre == nre) &&
(nre*4*(long int)sizeof(double) == fr->e_size)) ))
fprintf(stderr,"Opened %s as double precision energy file\n",
fn);
else {
if (empty_file(fn))
gmx_fatal(FARGS,"File %s is empty",fn);
else
gmx_fatal(FARGS,"Energy file %s not recognized, maybe different CPU?",
fn);
}
free_enxnms(nre,nms);
}
free_enxframe(fr);
sfree(fr);
gmx_fio_rewind(ef->fio);
}
else
ef->fio = gmx_fio_open(fn,mode);
ef->framenr=0;
ef->frametime=0;
return ef;
}
int open_enx(char *fn,char *mode)
{
int fp,nre,i;
char **nm=NULL;
t_enxframe *fr;
bool bDum=TRUE;
/* Energy files should always be opened as binary files,
* but that is checked in gmx_fio_open.
*/
if (mode[0]=='r') {
fp=gmx_fio_open(fn,mode);
gmx_fio_select(fp);
gmx_fio_setprecision(fp,FALSE);
do_enxnms(fp,&nre,&nm);
snew(fr,1);
do_eheader(fp,fr,&bDum);
/* Now check whether this file is in single precision */
if (((fr->e_size && (fr->nre == nre) &&
(nre*4*sizeof(float) == fr->e_size)) ||
(fr->d_size &&
(fr->ndisre*sizeof(float)*2+sizeof(int) == fr->d_size)))){
fprintf(stderr,"Opened %s as single precision energy file\n",fn);
for(i=0; (i<nre); i++)
sfree(nm[i]);
sfree(nm);
}
else {
gmx_fio_rewind(fp);
gmx_fio_select(fp);
gmx_fio_setprecision(fp,TRUE);
do_enxnms(fp,&nre,&nm);
do_eheader(fp,fr,&bDum);
if (((fr->e_size && (fr->nre == nre) &&
(nre*4*sizeof(double) == fr->e_size)) ||
(fr->d_size &&
(fr->ndisre*sizeof(double)*2+sizeof(int) == fr->d_size))))
fprintf(stderr,"Opened %s as double precision energy file\n",fn);
else {
if (empty_file(fn))
fatal_error(0,"File %s is empty",fn);
else
fatal_error(0,"Energy file %s not recognized, maybe different CPU?",
fn);
}
for(i=0; (i<nre); i++)
sfree(nm[i]);
sfree(nm);
}
free_enxframe(fr);
sfree(fr);
gmx_fio_rewind(fp);
}
else
fp = gmx_fio_open(fn,mode);
framenr=0;
return fp;
}
int open_enx(const char *fn,const char *mode)
{
int fp,nre,i;
gmx_enxnm_t *nms=NULL;
int file_version=-1;
t_enxframe *fr;
bool bDum=TRUE;
if (mode[0]=='r') {
fp=gmx_fio_open(fn,mode);
gmx_fio_select(fp);
gmx_fio_setprecision(fp,FALSE);
do_enxnms(fp,&nre,&nms);
snew(fr,1);
do_eheader(fp,&file_version,fr,TRUE,&bDum);
if(!bDum)
{
gmx_file("Cannot read energy file header. Corrupt file?");
}
/* Now check whether this file is in single precision */
if (((fr->e_size && (fr->nre == nre) &&
(nre*4*sizeof(float) == fr->e_size)) ||
(fr->d_size &&
(fr->ndisre*sizeof(float)*2+sizeof(int) == fr->d_size)))){
fprintf(stderr,"Opened %s as single precision energy file\n",fn);
free_enxnms(nre,nms);
}
else {
gmx_fio_rewind(fp);
gmx_fio_select(fp);
gmx_fio_setprecision(fp,TRUE);
do_enxnms(fp,&nre,&nms);
do_eheader(fp,&file_version,fr,TRUE,&bDum);
if(!bDum)
{
gmx_file("Cannot write energy file header; maybe you are out of quota?");
}
if (((fr->e_size && (fr->nre == nre) &&
(nre*4*sizeof(double) == fr->e_size)) ||
(fr->d_size &&
(fr->ndisre*sizeof(double)*2+sizeof(int) == fr->d_size))))
fprintf(stderr,"Opened %s as double precision energy file\n",fn);
else {
if (empty_file(fn))
gmx_fatal(FARGS,"File %s is empty",fn);
else
gmx_fatal(FARGS,"Energy file %s not recognized, maybe different CPU?",
fn);
}
free_enxnms(nre,nms);
}
free_enxframe(fr);
sfree(fr);
gmx_fio_rewind(fp);
}
else
fp = gmx_fio_open(fn,mode);
framenr=0;
frametime=0;
return fp;
}