int gmx_eneconv(int argc, char *argv[])
{
const char *desc[] = {
"With [IT]multiple files[it] specified for the [TT]-f[tt] option:[PAR]",
"Concatenates several energy files in sorted order.",
"In the case of double time frames, the one",
"in the later file is used. By specifying [TT]-settime[tt] you will be",
"asked for the start time of each file. The input files are taken",
"from the command line,",
"such that the command [TT]gmx eneconv -f *.edr -o fixed.edr[tt] should do",
"the trick. [PAR]",
"With [IT]one file[it] specified for [TT]-f[tt]:[PAR]",
"Reads one energy file and writes another, applying the [TT]-dt[tt],",
"[TT]-offset[tt], [TT]-t0[tt] and [TT]-settime[tt] options and",
"converting to a different format if necessary (indicated by file",
"extentions).[PAR]",
"[TT]-settime[tt] is applied first, then [TT]-dt[tt]/[TT]-offset[tt]",
"followed by [TT]-b[tt] and [TT]-e[tt] to select which frames to write."
};
const char *bugs[] = {
"When combining trajectories the sigma and E^2 (necessary for statistics) are not updated correctly. Only the actual energy is correct. One thus has to compute statistics in another way."
};
ener_file_t in = NULL, out = NULL;
gmx_enxnm_t *enm = NULL;
#if 0
ener_file_t in, out = NULL;
gmx_enxnm_t *enm = NULL;
#endif
t_enxframe *fr, *fro;
gmx_int64_t ee_sum_step = 0, ee_sum_nsteps, ee_sum_nsum;
t_energy *ee_sum;
gmx_int64_t lastfilestep, laststep, startstep_file = 0;
int noutfr;
int nre, nremax, this_nre, nfile, f, i, kkk, nset, *set = NULL;
double last_t;
char **fnms;
real *readtime, *settime, timestep, tadjust;
char buf[22], buf2[22];
int *cont_type;
gmx_bool bNewFile, bFirst, bNewOutput;
gmx_output_env_t *oenv;
gmx_bool warned_about_dh = FALSE;
t_enxblock *blocks = NULL;
int nblocks = 0;
int nblocks_alloc = 0;
t_filenm fnm[] = {
{ efEDR, "-f", NULL, ffRDMULT },
{ efEDR, "-o", "fixed", ffWRITE },
};
#define NFILE asize(fnm)
gmx_bool bWrite;
static real delta_t = 0.0, toffset = 0, scalefac = 1;
static gmx_bool bSetTime = FALSE;
static gmx_bool bSort = TRUE, bError = TRUE;
static real begin = -1;
static real end = -1;
gmx_bool remove_dh = FALSE;
t_pargs pa[] = {
{ "-b", FALSE, etREAL, {&begin},
"First time to use"},
{ "-e", FALSE, etREAL, {&end},
"Last time to use"},
{ "-dt", FALSE, etREAL, {&delta_t},
"Only write out frame when t MOD dt = offset" },
{ "-offset", FALSE, etREAL, {&toffset},
"Time offset for [TT]-dt[tt] option" },
{ "-settime", FALSE, etBOOL, {&bSetTime},
"Change starting time interactively" },
{ "-sort", FALSE, etBOOL, {&bSort},
"Sort energy files (not frames)"},
{ "-rmdh", FALSE, etBOOL, {&remove_dh},
"Remove free energy block data" },
{ "-scalefac", FALSE, etREAL, {&scalefac},
"Multiply energy component by this factor" },
{ "-error", FALSE, etBOOL, {&bError},
"Stop on errors in the file" }
};
if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa),
pa, asize(desc), desc, asize(bugs), bugs, &oenv))
{
return 0;
}
tadjust = 0;
nremax = 0;
nset = 0;
timestep = 0.0;
snew(fnms, argc);
lastfilestep = 0;
laststep = 0;
nfile = opt2fns(&fnms, "-f", NFILE, fnm);
if (!nfile)
{
gmx_fatal(FARGS, "No input files!");
}
snew(settime, nfile+1);
snew(readtime, nfile+1);
snew(cont_type, nfile+1);
nre = scan_ene_files(fnms, nfile, readtime, ×tep, &nremax);
edit_files(fnms, nfile, readtime, settime, cont_type, bSetTime, bSort);
ee_sum_nsteps = 0;
ee_sum_nsum = 0;
snew(ee_sum, nremax);
snew(fr, 1);
snew(fro, 1);
fro->t = -1e20;
fro->nre = nre;
snew(fro->ener, nremax);
noutfr = 0;
bFirst = TRUE;
last_t = fro->t;
for (f = 0; f < nfile; f++)
{
bNewFile = TRUE;
bNewOutput = TRUE;
in = open_enx(fnms[f], "r");
enm = NULL;
do_enxnms(in, &this_nre, &enm);
if (f == 0)
{
if (scalefac != 1)
{
set = select_it(nre, enm, &nset);
}
/* write names to the output file */
out = open_enx(opt2fn("-o", NFILE, fnm), "w");
do_enxnms(out, &nre, &enm);
}
/* start reading from the next file */
while ((fro->t <= (settime[f+1] + GMX_REAL_EPS)) &&
do_enx(in, fr))
{
if (bNewFile)
{
startstep_file = fr->step;
tadjust = settime[f] - fr->t;
if (cont_type[f+1] == TIME_LAST)
{
settime[f+1] = readtime[f+1]-readtime[f]+settime[f];
cont_type[f+1] = TIME_EXPLICIT;
}
bNewFile = FALSE;
}
if (tadjust + fr->t <= last_t)
{
/* Skip this frame, since we already have it / past it */
if (debug)
{
fprintf(debug, "fr->step %s, fr->t %.4f\n",
gmx_step_str(fr->step, buf), fr->t);
fprintf(debug, "tadjust %12.6e + fr->t %12.6e <= t %12.6e\n",
tadjust, fr->t, last_t);
}
continue;
}
fro->step = lastfilestep + fr->step - startstep_file;
fro->t = tadjust + fr->t;
bWrite = ((begin < 0 || (fro->t >= begin-GMX_REAL_EPS)) &&
(end < 0 || (fro->t <= end +GMX_REAL_EPS)) &&
(fro->t <= settime[f+1]+0.5*timestep));
if (debug)
{
fprintf(debug,
"fr->step %s, fr->t %.4f, fro->step %s fro->t %.4f, w %d\n",
gmx_step_str(fr->step, buf), fr->t,
gmx_step_str(fro->step, buf2), fro->t, bWrite);
}
if (bError)
{
if ((end > 0) && (fro->t > end+GMX_REAL_EPS))
{
f = nfile;
break;
}
}
if (fro->t >= begin-GMX_REAL_EPS)
{
if (bFirst)
{
bFirst = FALSE;
}
if (bWrite)
{
update_ee_sum(nre, &ee_sum_step, &ee_sum_nsteps, &ee_sum_nsum, ee_sum,
fr, fro->step);
}
}
/* determine if we should write it */
if (bWrite && (delta_t == 0 || bRmod(fro->t, toffset, delta_t)))
{
laststep = fro->step;
last_t = fro->t;
if (bNewOutput)
{
bNewOutput = FALSE;
fprintf(stderr, "\nContinue writing frames from t=%g, step=%s\n",
fro->t, gmx_step_str(fro->step, buf));
}
/* Copy the energies */
for (i = 0; i < nre; i++)
{
fro->ener[i].e = fr->ener[i].e;
}
fro->nsteps = ee_sum_nsteps;
fro->dt = fr->dt;
if (ee_sum_nsum <= 1)
{
fro->nsum = 0;
}
else
{
fro->nsum = gmx_int64_to_int(ee_sum_nsum,
"energy average summation");
/* Copy the energy sums */
for (i = 0; i < nre; i++)
{
fro->ener[i].esum = ee_sum[i].esum;
fro->ener[i].eav = ee_sum[i].eav;
}
}
/* We wrote the energies, so reset the counts */
ee_sum_nsteps = 0;
ee_sum_nsum = 0;
if (scalefac != 1)
{
for (kkk = 0; kkk < nset; kkk++)
{
fro->ener[set[kkk]].e *= scalefac;
if (fro->nsum > 0)
{
fro->ener[set[kkk]].eav *= scalefac*scalefac;
fro->ener[set[kkk]].esum *= scalefac;
}
}
}
/* Copy restraint stuff */
/*fro->ndisre = fr->ndisre;
fro->disre_rm3tav = fr->disre_rm3tav;
fro->disre_rt = fr->disre_rt;*/
fro->nblock = fr->nblock;
/*fro->nr = fr->nr;*/
fro->block = fr->block;
/* check if we have blocks with delta_h data and are throwing
away data */
if (fro->nblock > 0)
{
if (remove_dh)
{
int i;
if (!blocks || nblocks_alloc < fr->nblock)
{
/* we pre-allocate the blocks */
nblocks_alloc = fr->nblock;
snew(blocks, nblocks_alloc);
}
nblocks = 0; /* number of blocks so far */
for (i = 0; i < fr->nblock; i++)
{
if ( (fr->block[i].id != enxDHCOLL) &&
(fr->block[i].id != enxDH) &&
(fr->block[i].id != enxDHHIST) )
{
/* copy everything verbatim */
blocks[nblocks] = fr->block[i];
nblocks++;
}
}
/* now set the block pointer to the new blocks */
fro->nblock = nblocks;
fro->block = blocks;
}
else if (delta_t > 0)
{
if (!warned_about_dh)
{
for (i = 0; i < fr->nblock; i++)
{
if (fr->block[i].id == enxDH ||
fr->block[i].id == enxDHHIST)
{
int size;
if (fr->block[i].id == enxDH)
{
size = fr->block[i].sub[2].nr;
}
else
{
size = fr->nsteps;
}
if (size > 0)
{
printf("\nWARNING: %s contains delta H blocks or histograms for which\n"
" some data is thrown away on a block-by-block basis, where each block\n"
" contains up to %d samples.\n"
" This is almost certainly not what you want.\n"
" Use the -rmdh option to throw all delta H samples away.\n"
" Use g_energy -odh option to extract these samples.\n",
fnms[f], size);
warned_about_dh = TRUE;
break;
}
}
}
}
}
}
do_enx(out, fro);
if (noutfr % 1000 == 0)
{
fprintf(stderr, "Writing frame time %g ", fro->t);
}
noutfr++;
}
}
if (f == nfile)
{
f--;
}
printf("\nLast step written from %s: t %g, step %s\n",
fnms[f], last_t, gmx_step_str(laststep, buf));
lastfilestep = laststep;
/* set the next time from the last in previous file */
if (cont_type[f+1] == TIME_CONTINUE)
{
settime[f+1] = fro->t;
/* in this case we have already written the last frame of
* previous file, so update begin to avoid doubling it
* with the start of the next file
*/
begin = fro->t+0.5*timestep;
/* cont_type[f+1]==TIME_EXPLICIT; */
}
if ((fro->t < end) && (f < nfile-1) &&
(fro->t < settime[f+1]-1.5*timestep))
{
fprintf(stderr,
"\nWARNING: There might be a gap around t=%g\n", fro->t);
}
/* move energies to lastee */
close_enx(in);
free_enxnms(this_nre, enm);
fprintf(stderr, "\n");
}
if (noutfr == 0)
{
fprintf(stderr, "No frames written.\n");
}
else
{
fprintf(stderr, "Last frame written was at step %s, time %f\n",
gmx_step_str(fro->step, buf), fro->t);
fprintf(stderr, "Wrote %d frames\n", noutfr);
}
return 0;
}
int gmx_eneconv(int argc,char *argv[])
{
static char *desc[] = {
"With [IT]multiple files[it] specified for the [TT]-f[tt] option:[BR]",
"Concatenates several energy files in sorted order.",
"In case of double time frames the one",
"in the later file is used. By specifying [TT]-settime[tt] you will be",
"asked for the start time of each file. The input files are taken",
"from the command line,",
"such that the command [TT]eneconv -o fixed.edr *.edr[tt] should do",
"the trick. [PAR]",
"With [IT]one file[it] specified for [TT]-f[tt]:[BR]",
"Reads one energy file and writes another, applying the [TT]-dt[tt],",
"[TT]-offset[tt], [TT]-t0[tt] and [TT]-settime[tt] options and",
"converting to a different format if necessary (indicated by file",
"extentions).[PAR]",
"[TT]-settime[tt] is applied first, then [TT]-dt[tt]/[TT]-offset[tt]",
"followed by [TT]-b[tt] and [TT]-e[tt] to select which frames to write."
};
static char *bugs[] = {
"When combining trajectories the sigma and E^2 (necessary for statistics) are not updated correctly. Only the actual energy is correct. One thus has to compute statistics in another way."
};
int in,out=0;
t_enxframe *fr,*fro;
t_energy *lastee,*startee;
int laststep,startstep,startstep_file=0,noutfr;
int nre,nremax,this_nre,nfile,i,j,kkk,nset,*set=NULL;
real t=0;
char **fnms;
char **enm=NULL;
real *readtime,*settime,timestep,t1,tadjust;
char inputstring[STRLEN],*chptr;
bool ok;
int *cont_type;
bool bNewFile,bFirst,bNewOutput;
t_filenm fnm[] = {
{ efENX, "-f", NULL, ffRDMULT },
{ efENX, "-o", "fixed", ffWRITE },
};
#define NFILE asize(fnm)
bool bWrite;
static real delta_t=0.0, toffset=0,scalefac=1;
static bool bSetTime=FALSE;
static bool bSort=TRUE,bError=TRUE;
static real begin=-1;
static real end=-1;
t_pargs pa[] = {
{ "-b", FALSE, etREAL, {&begin},
"First time to use"},
{ "-e", FALSE, etREAL, {&end},
"Last time to use"},
{ "-dt", FALSE, etREAL, {&delta_t},
"Only write out frame when t MOD dt = offset" },
{ "-offset", FALSE, etREAL, {&toffset},
"Time offset for -dt option" },
{ "-settime", FALSE, etBOOL, {&bSetTime},
"Change starting time interactively" },
{ "-sort", FALSE, etBOOL, {&bSort},
"Sort energy files (not frames)"},
{ "-scalefac", FALSE, etREAL, {&scalefac},
"Multiply energy component by this factor" },
{ "-error", FALSE, etBOOL, {&bError},
"Stop on errors in the file" }
};
CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,PCA_BE_NICE ,
NFILE,fnm,asize(pa),pa,asize(desc),desc,asize(bugs),bugs);
tadjust = 0;
nremax = 0;
nset = 0;
timestep = 0.0;
snew(fnms,argc);
nfile=0;
laststep=startstep=0;
nfile = opt2fns(&fnms,"-f",NFILE,fnm);
if (!nfile)
gmx_fatal(FARGS,"No input files!");
snew(settime,nfile+1);
snew(readtime,nfile+1);
snew(cont_type,nfile+1);
nre=scan_ene_files(fnms,nfile,readtime,×tep,&nremax);
edit_files(fnms,nfile,readtime,settime,cont_type,bSetTime,bSort);
snew(fr,1);
snew(fro,1);
fro->t = -1;
fro->nre = nre;
snew(fro->ener,nremax);
if(nfile>1)
snew(lastee,nremax);
else
lastee=NULL;
snew(startee,nremax);
noutfr=0;
bFirst=TRUE;
for(i=0;i<nfile;i++) {
bNewFile=TRUE;
bNewOutput=TRUE;
in=open_enx(fnms[i],"r");
do_enxnms(in,&this_nre,&enm);
if(i==0) {
if (scalefac != 1)
set = select_it(nre,enm,&nset);
/* write names to the output file */
out=open_enx(opt2fn("-o",NFILE,fnm),"w");
do_enxnms(out,&nre,&enm);
}
/* start reading from the next file */
while((t<(settime[i+1]-GMX_REAL_EPS)) &&
do_enx(in,fr)) {
if(bNewFile) {
startstep_file = fr->step;
tadjust = settime[i] - fr->t;
if(cont_type[i+1]==TIME_LAST) {
settime[i+1] = readtime[i+1]-readtime[i]+settime[i];
cont_type[i+1] = TIME_EXPLICIT;
}
bNewFile = FALSE;
}
fro->step = laststep + fr->step - startstep_file;
t = tadjust + fr->t;
/*bWrite = ((begin<0 || (begin>=0 && (t >= begin-GMX_REAL_EPS))) &&
(end <0 || (end >=0 && (t <= end +GMX_REAL_EPS))) &&
(t < settime[i+1]-GMX_REAL_EPS));*/
bWrite = ((begin<0 || (begin>=0 && (t >= begin-GMX_REAL_EPS))) &&
(end <0 || (end >=0 && (t <= end +GMX_REAL_EPS))) &&
(t < settime[i+1]-0.5*timestep));
if (bError)
if ((end > 0) && (t > end+GMX_REAL_EPS)) {
i = nfile;
break;
}
if (t >= begin-GMX_REAL_EPS) {
if (bFirst) {
bFirst = FALSE;
startstep = fr->step;
if (begin > 0)
copy_ee(fr->ener,startee,nre);
}
update_ee(lastee,laststep,startee,startstep,
fr->ener,fro->step,fro->ener,nre);
}
/* determine if we should write it */
if (bWrite && (delta_t==0 || bRmod(t,toffset,delta_t))) {
fro->t = t;
if(bNewOutput) {
bNewOutput=FALSE;
fprintf(stderr,"\nContinue writing frames from t=%g, step=%d\n",
t,fro->step);
}
if (scalefac != 1) {
for(kkk=0; kkk<nset; kkk++) {
fro->ener[set[kkk]].e *= scalefac;
fro->ener[set[kkk]].eav *= scalefac;
fro->ener[set[kkk]].esum *= scalefac;
}
}
/* Copy restraint stuff */
fro->ndisre = fr->ndisre;
fro->disre_rm3tav = fr->disre_rm3tav;
fro->disre_rt = fr->disre_rt;
fro->nblock = fr->nblock;
fro->nr = fr->nr;
fro->block = fr->block;
do_enx(out,fro);
if (noutfr % 1000 == 0)
fprintf(stderr,"Writing frame time %g ",fro->t);
noutfr++;
}
}
/* copy statistics to old */
if (lastee != NULL) {
update_last_ee(lastee,laststep,fr->ener,fro->step,nre);
laststep = fro->step;
/* remove the last frame from statistics since gromacs2.0
* repeats it in the next file
*/
remove_last_eeframe(lastee,laststep,fr->ener,nre);
/* the old part now has (laststep) values, and the new (step+1) */
printf("laststep=%d step=%d\n",laststep,fro->step);
}
/* set the next time from the last in previous file */
if (cont_type[i+1]==TIME_CONTINUE) {
settime[i+1] = fro->t;
/* in this case we have already written the last frame of
* previous file, so update begin to avoid doubling it
* with the start of the next file
*/
begin = fro->t+0.5*timestep;
/* cont_type[i+1]==TIME_EXPLICIT; */
}
if ((fro->t < end) && (i < nfile-1) &&
(fro->t < settime[i+1]-1.5*timestep))
fprintf(stderr,
"\nWARNING: There might be a gap around t=%g\n",t);
/* move energies to lastee */
close_enx(in);
for(kkk=0; kkk<this_nre; kkk++)
sfree(enm[kkk]);
sfree(enm);
enm = NULL;
fprintf(stderr,"\n");
}
if (noutfr == 0)
fprintf(stderr,"No frames written.\n");
else {
fprintf(stderr,"Last frame written was at step %d, time %f\n",
fro->step,fro->t);
fprintf(stderr,"Wrote %d frames\n",noutfr);
}
thanx(stderr);
return 0;
}