int main(int argc, char *argv[])
{
const char *filename_wav, *filename_png;
kiss_fftr_cfg fft;
int err = 0;
for (;;) {
const int c = getopt(argc, argv, "h");
if (0 > c)
break;
switch (c) {
case '?':
err = EINVAL;
/*@fallthrough@*/
case 'h':
usage();
return err;
}
}
if (argc < 3 || argc != (optind + 2)) {
usage();
return -EINVAL;
}
filename_wav = argv[optind++];
filename_png = argv[optind++];
fft = kiss_fftr_alloc(NUM_FFT, 0, 0, 0);
if (!fft) {
err = ENOMEM;
goto out;
}
err = read_wav(fft, filename_wav);
if (err)
goto out;
err = plot_spectrum(filename_png);
if (err)
goto out;
out:
if (fft)
kiss_fftr_free(fft);
tmr_debug();
mem_debug();
return err;
}
static void process_bird(double basebin, int harm, double *lofreq, double *hifreq)
{
int ii, plotnumpts = 1000, not_done_yet = 1, plotoffset;
int lodatabin, firstcorrbin, numgoodpts, replot = 1;
char inchar;
float med, xx[2], yy[2], inx, iny;
float powargr, powargi, pwr, maxpow = 0.0, maxbin = 0.0;
double truebin, pred_freq, average;
double firstbin = 0.0, lastbin = 0.0, numbins = 0.0;
fcomplex *data, *result;
/* 'bin' means normal resolution FFT amplitude */
/* 'pt' means an interpolated FFT amplitude */
/* 'pts'=='bins' only if NUMBETWEEN==1 */
*lofreq = *hifreq = 0.0;
truebin = basebin * harm;
pred_freq = truebin / T;
xx[0] = xx[1] = pred_freq;
data = get_rawbins(fftfile, truebin, BINSTOGET, &med, &lodatabin);
if (lodatabin <= 0) {
data[abs(lodatabin)].r = 1.0;
data[abs(lodatabin)].i = 1.0;
}
firstcorrbin = (int) truebin - MAXBINSTOSHOW / 2;
average = med / -log(0.5);
result = gen_cvect(FFTLEN);
numgoodpts = corr_complex(data, BINSTOGET, RAW,
kernel, FFTLEN, FFT,
result, MAXPTSTOSHOW,
firstcorrbin - lodatabin, NUMBETWEEN, khw, CORR);
for (ii = 0; ii < numgoodpts; ii++) {
pwr = POWER(result[ii].r, result[ii].i) / average;
if (pwr > maxpow) {
maxpow = pwr;
maxbin = firstcorrbin + dr * ii;
}
}
printf("\nHarmonic %d of %.15g Hz (%.15g Hz, bin = %.15g)\n",
harm, basebin / T, pred_freq, truebin);
printf(" Max power = %.2f at %.15g Hz (bin = %.15g)\n",
maxpow, maxbin / T, maxbin);
do {
cpgsci(1);
if (replot) {
plotoffset = MAXPTSTOSHOW / 2 - plotnumpts / 2;
firstbin = firstcorrbin + dr * plotoffset;
numbins = dr * plotnumpts;
lastbin = firstbin + numbins;
plot_spectrum(result + plotoffset, plotnumpts, firstbin, dr, T, average);
cpgswin(0.0, 1.0, 0.0, 1.0);
xx[0] = xx[1] = (truebin - firstbin) / numbins;
yy[0] = 0.0;
yy[1] = 1.0;
cpgsci(2); /* red */
cpgline(2, xx, yy); /* Predicted freq */
cpgsci(7); /* yellow */
if (*lofreq) {
xx[0] = xx[1] = ((*lofreq * T) - firstbin) / numbins;
cpgline(2, xx, yy); /* Boundary */
}
if (*hifreq) {
xx[0] = xx[1] = ((*hifreq * T) - firstbin) / numbins;
cpgline(2, xx, yy); /* Boundary */
}
}
replot = 1;
cpgsci(7); /* yellow */
cpgcurs(&inx, &iny, &inchar);
switch (inchar) {
case ' ':
case 'A':
case 'a':
xx[0] = xx[1] = inx;
cpgline(2, xx, yy); /* New boundary */
if (*lofreq == 0.0) {
*lofreq = (inx * numbins + firstbin) / T;
printf(" Added 1st boundary at %.12g Hz\n", *lofreq);
} else {
*hifreq = (inx * numbins + firstbin) / T;
printf(" Added 2nd boundary at %.12g Hz\n", *hifreq);
}
replot = 0;
break;
case 'I': /* Zoom in */
case 'i':
plotnumpts /= 2;
if (plotnumpts <= 8)
plotnumpts = 8;
printf(" Zooming in...\n");
break;
case 'O': /* Zoom out */
case 'o':
plotnumpts *= 2;
if (plotnumpts > MAXPTSTOSHOW)
plotnumpts = MAXPTSTOSHOW;
printf(" Zooming out...\n");
break;
case 'C': /* Clear/Delete the points */
case 'c':
case 'D':
case 'd':
case 'X':
case 'x':
*lofreq = *hifreq = 0.0;
printf(" Clearing boundaries.\n");
break;
case 'Q': /* Quit/Next birdie */
case 'q':
case 'N':
case 'n':
*lofreq = *hifreq = 0.0;
free(data);
vect_free(result);
printf(" Skipping to next harmonic.\n");
return;
default:
printf(" Unrecognized option '%c'.\n", inchar);
break;
}
if (*lofreq && *hifreq)
not_done_yet = 0;
} while (not_done_yet);
if (*hifreq < *lofreq) {
double tmpfreq;
tmpfreq = *lofreq;
*lofreq = *hifreq;
*hifreq = tmpfreq;
}
free(data);
vect_free(result);
}
void spectrum(bool bVerbose,
char *trj,char *shifts,bool bAbInitio,
char *corrfn,char *noefn,
int maxframes,bool bFour,bool bFit,int nrestart,
int npair,t_pair pair[],int nat,real chem_shifts[],
real taum,real maxdist,
real w_rls[],rvec xp[],t_idef *idef)
{
FILE *fp;
int i,j,m,ii,jj,natoms,status,nframes;
rvec *x,dx;
matrix box;
real t0,t1,t,dt;
real r2,r6,r_3,r_6,tauc;
rvec **corr;
real **Corr;
t_sij *spec;
snew(spec,npair);
fprintf(stderr,"There is no kill like overkill! Going to malloc %d bytes\n",
npair*maxframes*sizeof(corr[0][0]));
snew(corr,npair);
for(i=0; (i<npair); i++)
snew(corr[i],maxframes);
nframes = 0;
natoms = read_first_x(&status,trj,&t0,&x,box);
if (natoms > nat)
gmx_fatal(FARGS,"Not enough atoms in trajectory");
do {
if (nframes >= maxframes) {
fprintf(stderr,"\nThere are more than the %d frames you told me!",
maxframes);
break;
}
t1 = t;
if (bVerbose)
fprintf(stderr,"\rframe: %d",nframes);
rm_pbc(idef,natoms,box,x,x);
if (bFit)
do_fit(natoms,w_rls,xp,x);
for(i=0; (i<npair); i++) {
ii = pair[i].ai;
jj = pair[i].aj;
rvec_sub(x[ii],x[jj],dx);
copy_rvec(dx,corr[i][nframes]);
r2 = iprod(dx,dx);
r6 = r2*r2*r2;
r_3 = invsqrt(r6);
r_6 = r_3*r_3;
spec[i].rij_3 += r_3;
spec[i].rij_6 += r_6;
for(m=0; (m<5); m++) {
spec[i].Ylm[m] = c_add(spec[i].Ylm[m],
calc_ylm(m-2,dx,r2,r_3,r_6));
}
}
nframes++;
} while (read_next_x(status,&t,natoms,x,box));
close_trj(status);
if (bVerbose)
fprintf(stderr,"\n");
fp=ffopen("ylm.out","w");
calc_aver(fp,nframes,npair,pair,spec,maxdist);
fclose(fp);
/* Select out the pairs that have to be correlated */
snew(Corr,npair);
for(i=j=0; (i<npair); i++) {
if (spec[i].bNOE) {
Corr[j] = &(corr[i][0][0]);
j++;
}
}
fprintf(stderr,"There are %d NOEs in your simulation\n",j);
if (nframes > 1)
dt = (t1-t0)/(nframes-1);
else
dt = 1;
do_autocorr(corrfn,"Correlation Function for Interproton Vectors",
nframes,j,Corr,dt,eacP2,nrestart,FALSE,FALSE,bFour,TRUE);
calc_tauc(bVerbose,npair,pair,dt,nframes/2,spec,(real **)corr);
plot_spectrum(noefn,npair,pair,spec,taum);
}
