* But old code can not read a new entry that is present in the file
* (but can read a new format when new entries are not present).
*/
-static const int cpt_version = 14;
+static const int cpt_version = 15;
const char *est_names[estNR]=
}
}
+static void do_cpt_real_err(XDR *xd,const char *desc,real *f)
+{
+ bool_t res=0;
+
+#ifdef GMX_DOUBLE
+ res = xdr_double(xd,f);
+#else
+ res = xdr_float(xd,f);
+#endif
+ if (res == 0)
+ {
+ cp_error();
+ }
+}
+
+static void do_cpt_n_rvecs_err(XDR *xd,const char *desc,int n, rvec f[],FILE *list)
+{
+ int i,j;
+
+ for (i=0; i<n; i++)
+ {
+ for (j=0; j<DIM; j++)
+ {
+ do_cpt_real_err(xd, desc, &f[i][j]);
+ }
+ }
+
+ if (list)
+ {
+ pr_rvecs(list,0,desc,f,n);
+ }
+}
+
/* If nval >= 0, nval is used; on read this should match the passed value.
* If nval n<0, *nptr is used; on read the value is stored in nptr
*/
int *natoms,int *ngtc, int *nnhpres, int *nhchainlength,
int *nlambda, int *flags_state,
int *flags_eks,int *flags_enh, int *flags_dfh,
+ int *nED,
FILE *list)
{
bool_t res=0;
} else {
*flags_dfh = 0;
}
+
+ if (*file_version >= 15)
+ {
+ do_cpt_int_err(xd,"ED data sets",nED,list);
+ }
+ else
+ {
+ *nED = 0;
+ }
}
static int do_cpt_footer(XDR *xd,gmx_bool bRead,int file_version)
return ret;
}
+
+/* This function stores the last whole configuration of the reference and
+ * average structure in the .cpt file
+ */
+static int do_cpt_EDstate(XDR *xd,gmx_bool bRead,
+ edsamstate_t *EDstate, FILE *list)
+{
+ int i,j;
+ int ret=0;
+ char buf[STRLEN];
+
+
+ EDstate->bFromCpt = bRead;
+
+ if (EDstate->nED <= 0)
+ {
+ return ret;
+ }
+
+ /* When reading, init_edsam has not been called yet,
+ * so we have to allocate memory first. */
+ if (bRead)
+ {
+ snew(EDstate->nref , EDstate->nED);
+ snew(EDstate->old_sref, EDstate->nED);
+ snew(EDstate->nav , EDstate->nED);
+ snew(EDstate->old_sav , EDstate->nED);
+ }
+
+ /* Read/write the last whole conformation of SREF and SAV for each ED dataset (usually only one) */
+ for (i=0; i< EDstate->nED; i++)
+ {
+ /* Reference structure SREF */
+ sprintf(buf, "ED%d # of atoms in reference structure", i+1);
+ do_cpt_int_err(xd, buf, &EDstate->nref[i],list);
+ sprintf(buf, "ED%d x_ref", i+1);
+ if (bRead)
+ {
+ snew(EDstate->old_sref[i], EDstate->nref[i]);
+ do_cpt_n_rvecs_err(xd, buf, EDstate->nref[i], EDstate->old_sref[i], list);
+ }
+ else
+ {
+ do_cpt_n_rvecs_err(xd, buf, EDstate->nref[i], EDstate->old_sref_p[i], list);
+ }
+
+ /* Average structure SAV */
+ sprintf(buf, "ED%d # of atoms in average structure", i+1);
+ do_cpt_int_err(xd, buf, &EDstate->nav[i] ,list);
+ sprintf(buf, "ED%d x_av", i+1);
+ if (bRead)
+ {
+ snew(EDstate->old_sav[i], EDstate->nav[i]);
+ do_cpt_n_rvecs_err(xd, buf, EDstate->nav[i], EDstate->old_sav[i], list);
+ }
+ else
+ {
+ do_cpt_n_rvecs_err(xd, buf, EDstate->nav[i], EDstate->old_sav_p[i], list);
+ }
+ }
+
+ return ret;
+}
+
+
static int do_cpt_files(XDR *xd, gmx_bool bRead,
gmx_file_position_t **p_outputfiles, int *nfiles,
FILE *list, int file_version)
DOMAINDECOMP(cr) ? cr->dd->nc : NULL,&npmenodes,
&state->natoms,&state->ngtc,&state->nnhpres,
&state->nhchainlength,&(state->dfhist.nlambda),&state->flags,&flags_eks,&flags_enh,&flags_dfh,
+ &state->edsamstate.nED,
NULL);
sfree(version);
(do_cpt_ekinstate(gmx_fio_getxdr(fp),FALSE,flags_eks,&state->ekinstate,NULL) < 0)||
(do_cpt_enerhist(gmx_fio_getxdr(fp),FALSE,flags_enh,&state->enerhist,NULL) < 0) ||
(do_cpt_df_hist(gmx_fio_getxdr(fp),FALSE,flags_dfh,&state->dfhist,NULL) < 0) ||
+ (do_cpt_EDstate(gmx_fio_getxdr(fp),FALSE,&state->edsamstate,NULL) < 0) ||
(do_cpt_files(gmx_fio_getxdr(fp),FALSE,&outputfiles,&noutputfiles,NULL,
file_version) < 0))
{
&eIntegrator_f,simulation_part,step,t,
&nppnodes_f,dd_nc_f,&npmenodes_f,
&natoms,&ngtc,&nnhpres,&nhchainlength,&nlambda,
- &fflags,&flags_eks,&flags_enh,&flags_dfh,NULL);
+ &fflags,&flags_eks,&flags_enh,&flags_dfh,
+ &state->edsamstate.nED,NULL);
if (bAppendOutputFiles &&
file_version >= 13 && double_prec != GMX_CPT_BUILD_DP)
cp_error();
}
+ ret = do_cpt_EDstate(gmx_fio_getxdr(fp),TRUE,&state->edsamstate,NULL);
+ if (ret)
+ {
+ cp_error();
+ }
+
if (file_version < 6)
{
const char *warn="Reading checkpoint file in old format, assuming that the run that generated this file started at step 0, if this is not the case the averages stored in the energy file will be incorrect.";
&version,&btime,&buser,&bhost,&double_prec,&fprog,&ftime,
&eIntegrator,simulation_part,step,t,&nppnodes,dd_nc,&npme,
&state->natoms,&state->ngtc,&state->nnhpres,&state->nhchainlength,
- &(state->dfhist.nlambda),&state->flags,&flags_eks,&flags_enh,&flags_dfh,NULL);
+ &(state->dfhist.nlambda),&state->flags,&flags_eks,&flags_enh,&flags_dfh,
+ &state->edsamstate.nED,NULL);
ret =
do_cpt_state(gmx_fio_getxdr(fp),TRUE,state->flags,state,bReadRNG,NULL);
if (ret)
cp_error();
}
+ ret = do_cpt_EDstate(gmx_fio_getxdr(fp),TRUE,&state->edsamstate,NULL);
+ if (ret)
+ {
+ cp_error();
+ }
+
ret = do_cpt_files(gmx_fio_getxdr(fp),TRUE,
outputfiles != NULL ? outputfiles : &files_loc,
outputfiles != NULL ? nfiles : &nfiles_loc,
&eIntegrator,&simulation_part,&step,&t,&nppnodes,dd_nc,&npme,
&state.natoms,&state.ngtc,&state.nnhpres,&state.nhchainlength,
&(state.dfhist.nlambda),&state.flags,
- &flags_eks,&flags_enh,&flags_dfh,out);
+ &flags_eks,&flags_enh,&flags_dfh,&state.edsamstate.nED,out);
ret = do_cpt_state(gmx_fio_getxdr(fp),TRUE,state.flags,&state,TRUE,out);
if (ret)
{
ret = do_cpt_df_hist(gmx_fio_getxdr(fp),TRUE,
flags_dfh,&state.dfhist,out);
}
+
+ if (ret == 0)
+ {
+ ret = do_cpt_EDstate(gmx_fio_getxdr(fp),TRUE,&state.edsamstate,out);
+ }
+
if (ret == 0)
{
do_cpt_files(gmx_fio_getxdr(fp),TRUE,&outputfiles,&nfiles,out,file_version);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff