int get_tpr_version(const char *infile)
{
char buf[STRLEN];
gmx_bool bDouble;
int precision,fver;
t_fileio *fio;
fio = open_tpx(infile,"r");
gmx_fio_checktype(fio);
precision = sizeof(real);
gmx_fio_do_string(fio,buf);
if (strncmp(buf,"VERSION",7))
gmx_fatal(FARGS,"Can not read file %s,\n"
" this file is from a Gromacs version which is older than 2.0\n"
" Make a new one with grompp or use a gro or pdb file, if possible",
gmx_fio_getname(fio));
gmx_fio_do_int(fio,precision);
bDouble = (precision == sizeof(double));
if ((precision != sizeof(float)) && !bDouble)
gmx_fatal(FARGS,"Unknown precision in file %s: real is %d bytes "
"instead of %d or %d",
gmx_fio_getname(fio),precision,sizeof(float),sizeof(double));
gmx_fio_setprecision(fio,bDouble);
fprintf(stderr,"Reading file %s, %s (%s precision)\n",
gmx_fio_getname(fio),buf,bDouble ? "double" : "single");
gmx_fio_do_int(fio,fver);
close_tpx(fio);
return fver;
}
static gmx_bool do_trnheader(t_fileio *fio, gmx_bool bRead, t_trnheader *sh, gmx_bool *bOK)
{
int magic = GROMACS_MAGIC;
static gmx_bool bFirst = TRUE;
char buf[256];
*bOK = TRUE;
gmx_fio_checktype(fio);
if (!gmx_fio_do_int(fio, magic) || magic != GROMACS_MAGIC)
{
return FALSE;
}
if (bRead)
{
*bOK = *bOK && gmx_fio_do_string(fio, buf);
if (bFirst)
{
fprintf(stderr, "trn version: %s ", buf);
}
}
else
{
sprintf(buf, "GMX_trn_file");
*bOK = *bOK && gmx_fio_do_string(fio, buf);
}
*bOK = *bOK && gmx_fio_do_int(fio, sh->ir_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->e_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->box_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->vir_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->pres_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->top_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->sym_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->x_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->v_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->f_size);
*bOK = *bOK && gmx_fio_do_int(fio, sh->natoms);
if (!*bOK)
{
return *bOK;
}
sh->bDouble = (nFloatSize(sh) == sizeof(double));
gmx_fio_setprecision(fio, sh->bDouble);
if (bRead && bFirst)
{
fprintf(stderr, "(%s precision)\n", sh->bDouble ? "double" : "single");
bFirst = FALSE;
}
*bOK = *bOK && gmx_fio_do_int(fio, sh->step);
*bOK = *bOK && gmx_fio_do_int(fio, sh->nre);
*bOK = *bOK && gmx_fio_do_real(fio, sh->t);
*bOK = *bOK && gmx_fio_do_real(fio, sh->lambda);
return *bOK;
}
static bool do_trnheader(int fp,bool bRead,t_trnheader *sh, bool *bOK)
{
const int magic=GROMACS_MAGIC;
const char *version = "GMX_trn_file";
static bool bFirst=TRUE;
char buf[256];
*bOK=TRUE;
gmx_fio_select(fp);
if (!do_int(magic))
return FALSE;
if (bRead) {
*bOK = *bOK && do_string(buf);
if (bFirst)
fprintf(stderr,"trn version: %s ",buf);
}
else
*bOK = *bOK && do_string(version);
*bOK = *bOK && do_int(sh->ir_size);
*bOK = *bOK && do_int(sh->e_size);
*bOK = *bOK && do_int(sh->box_size);
*bOK = *bOK && do_int(sh->vir_size);
*bOK = *bOK && do_int(sh->pres_size);
*bOK = *bOK && do_int(sh->top_size);
*bOK = *bOK && do_int(sh->sym_size);
*bOK = *bOK && do_int(sh->x_size);
*bOK = *bOK && do_int(sh->v_size);
*bOK = *bOK && do_int(sh->f_size);
*bOK = *bOK && do_int(sh->natoms);
if (!*bOK) return *bOK;
sh->bDouble = (nFloatSize(sh) == sizeof(double));
gmx_fio_setprecision(fp,sh->bDouble);
if (bRead && bFirst) {
fprintf(stderr,"(%s precision)\n",sh->bDouble ? "double" : "single");
bFirst = FALSE;
}
*bOK = *bOK && do_int(sh->step);
*bOK = *bOK && do_int(sh->nre);
*bOK = *bOK && do_real(sh->t);
*bOK = *bOK && do_real(sh->lambda);
return *bOK;
}
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;
}
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(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;
}