int gmx_g_angle(int argc, char *argv[])
{
static const char *desc[] = {
"[TT]g_angle[tt] computes the angle distribution for a number of angles",
"or dihedrals.[PAR]",
"With option [TT]-ov[tt], you can plot the average angle of",
"a group of angles as a function of time. With the [TT]-all[tt] option,",
"the first graph is the average and the rest are the individual angles.[PAR]",
"With the [TT]-of[tt] option, [TT]g_angle[tt] also calculates the fraction of trans",
"dihedrals (only for dihedrals) as function of time, but this is",
"probably only fun for a select few.[PAR]",
"With option [TT]-oc[tt], a dihedral correlation function is calculated.[PAR]",
"It should be noted that the index file must contain",
"atom triplets for angles or atom quadruplets for dihedrals.",
"If this is not the case, the program will crash.[PAR]",
"With option [TT]-or[tt], a trajectory file is dumped containing cos and",
"sin of selected dihedral angles, which subsequently can be used as",
"input for a principal components analysis using [TT]g_covar[tt].[PAR]",
"Option [TT]-ot[tt] plots when transitions occur between",
"dihedral rotamers of multiplicity 3 and [TT]-oh[tt]",
"records a histogram of the times between such transitions,",
"assuming the input trajectory frames are equally spaced in time."
};
static const char *opt[] = { NULL, "angle", "dihedral", "improper", "ryckaert-bellemans", NULL };
static gmx_bool bALL = FALSE, bChandler = FALSE, bAverCorr = FALSE, bPBC = TRUE;
static real binwidth = 1;
t_pargs pa[] = {
{ "-type", FALSE, etENUM, {opt},
"Type of angle to analyse"
},
{ "-all", FALSE, etBOOL, {&bALL},
"Plot all angles separately in the averages file, in the order of appearance in the index file."
},
{ "-binwidth", FALSE, etREAL, {&binwidth},
"binwidth (degrees) for calculating the distribution"
},
{ "-periodic", FALSE, etBOOL, {&bPBC},
"Print dihedral angles modulo 360 degrees"
},
{ "-chandler", FALSE, etBOOL, {&bChandler},
"Use Chandler correlation function (N[trans] = 1, N[gauche] = 0) rather than cosine correlation function. Trans is defined as phi < -60 or phi > 60."
},
{ "-avercorr", FALSE, etBOOL, {&bAverCorr},
"Average the correlation functions for the individual angles/dihedrals"
}
};
static const char *bugs[] = {
"Counting transitions only works for dihedrals with multiplicity 3"
};
FILE *out;
real tmp, dt;
int status, isize;
atom_id *index;
char *grpname;
real maxang, Jc, S2, norm_fac, maxstat;
unsigned long mode;
int nframes, maxangstat, mult, *angstat;
int i, j, total, nangles, natoms, nat2, first, last, angind;
gmx_bool bAver, bRb, bPeriodic,
bFrac, /* calculate fraction too? */
bTrans, /* worry about transtions too? */
bCorr; /* correlation function ? */
real t, aa, aver, aver2, aversig, fraction; /* fraction trans dihedrals */
double tfrac = 0;
char title[256];
real **dih = NULL; /* mega array with all dih. angles at all times*/
char buf[80];
real *time, *trans_frac, *aver_angle;
t_filenm fnm[] = {
{ efTRX, "-f", NULL, ffREAD },
{ efNDX, NULL, "angle", ffREAD },
{ efXVG, "-od", "angdist", ffWRITE },
{ efXVG, "-ov", "angaver", ffOPTWR },
{ efXVG, "-of", "dihfrac", ffOPTWR },
{ efXVG, "-ot", "dihtrans", ffOPTWR },
{ efXVG, "-oh", "trhisto", ffOPTWR },
{ efXVG, "-oc", "dihcorr", ffOPTWR },
{ efTRR, "-or", NULL, ffOPTWR }
};
#define NFILE asize(fnm)
int npargs;
t_pargs *ppa;
output_env_t oenv;
npargs = asize(pa);
ppa = add_acf_pargs(&npargs, pa);
parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
NFILE, fnm, npargs, ppa, asize(desc), desc, asize(bugs), bugs,
&oenv);
mult = 4;
maxang = 360.0;
bRb = FALSE;
switch (opt[0][0])
{
case 'a':
mult = 3;
maxang = 180.0;
break;
case 'd':
break;
case 'i':
break;
case 'r':
bRb = TRUE;
break;
}
if (opt2bSet("-or", NFILE, fnm))
{
if (mult != 4)
{
gmx_fatal(FARGS, "Can not combine angles with trn dump");
}
else
{
please_cite(stdout, "Mu2005a");
}
}
/* Calculate bin size */
maxangstat = (int)(maxang/binwidth+0.5);
binwidth = maxang/maxangstat;
rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
nangles = isize/mult;
if ((isize % mult) != 0)
{
gmx_fatal(FARGS, "number of index elements not multiple of %d, "
"these can not be %s\n",
mult, (mult == 3) ? "angle triplets" : "dihedral quadruplets");
}
/* Check whether specific analysis has to be performed */
bCorr = opt2bSet("-oc", NFILE, fnm);
bAver = opt2bSet("-ov", NFILE, fnm);
bTrans = opt2bSet("-ot", NFILE, fnm);
bFrac = opt2bSet("-of", NFILE, fnm);
if (bTrans && opt[0][0] != 'd')
{
fprintf(stderr, "Option -ot should only accompany -type dihedral. Disabling -ot.\n");
bTrans = FALSE;
}
if (bChandler && !bCorr)
{
bCorr = TRUE;
}
if (bFrac && !bRb)
{
fprintf(stderr, "Warning:"
" calculating fractions as defined in this program\n"
"makes sense for Ryckaert Bellemans dihs. only. Ignoring -of\n\n");
bFrac = FALSE;
}
if ( (bTrans || bFrac || bCorr) && mult == 3)
{
gmx_fatal(FARGS, "Can only do transition, fraction or correlation\n"
"on dihedrals. Select -d\n");
}
/*
* We need to know the nr of frames so we can allocate memory for an array
* with all dihedral angles at all timesteps. Works for me.
*/
if (bTrans || bCorr || bALL || opt2bSet("-or", NFILE, fnm))
{
snew(dih, nangles);
}
snew(angstat, maxangstat);
read_ang_dih(ftp2fn(efTRX, NFILE, fnm), (mult == 3),
bALL || bCorr || bTrans || opt2bSet("-or", NFILE, fnm),
bRb, bPBC, maxangstat, angstat,
&nframes, &time, isize, index, &trans_frac, &aver_angle, dih,
oenv);
dt = (time[nframes-1]-time[0])/(nframes-1);
if (bAver)
{
sprintf(title, "Average Angle: %s", grpname);
out = xvgropen(opt2fn("-ov", NFILE, fnm),
title, "Time (ps)", "Angle (degrees)", oenv);
for (i = 0; (i < nframes); i++)
{
fprintf(out, "%10.5f %8.3f", time[i], aver_angle[i]*RAD2DEG);
if (bALL)
{
for (j = 0; (j < nangles); j++)
{
if (bPBC)
{
real dd = dih[j][i];
fprintf(out, " %8.3f", atan2(sin(dd), cos(dd))*RAD2DEG);
}
else
{
fprintf(out, " %8.3f", dih[j][i]*RAD2DEG);
}
}
}
fprintf(out, "\n");
}
ffclose(out);
}
if (opt2bSet("-or", NFILE, fnm))
{
dump_dih_trn(nframes, nangles, dih, opt2fn("-or", NFILE, fnm), time);
}
if (bFrac)
{
sprintf(title, "Trans fraction: %s", grpname);
out = xvgropen(opt2fn("-of", NFILE, fnm),
title, "Time (ps)", "Fraction", oenv);
tfrac = 0.0;
for (i = 0; (i < nframes); i++)
{
fprintf(out, "%10.5f %10.3f\n", time[i], trans_frac[i]);
tfrac += trans_frac[i];
}
ffclose(out);
tfrac /= nframes;
fprintf(stderr, "Average trans fraction: %g\n", tfrac);
}
sfree(trans_frac);
if (bTrans)
{
ana_dih_trans(opt2fn("-ot", NFILE, fnm), opt2fn("-oh", NFILE, fnm),
dih, nframes, nangles, grpname, time, bRb, oenv);
}
if (bCorr)
{
/* Autocorrelation function */
if (nframes < 2)
{
fprintf(stderr, "Not enough frames for correlation function\n");
}
else
{
if (bChandler)
{
real dval, sixty = DEG2RAD*60;
gmx_bool bTest;
for (i = 0; (i < nangles); i++)
{
for (j = 0; (j < nframes); j++)
{
dval = dih[i][j];
if (bRb)
{
bTest = (dval > -sixty) && (dval < sixty);
}
else
{
bTest = (dval < -sixty) || (dval > sixty);
}
if (bTest)
{
dih[i][j] = dval-tfrac;
}
else
{
dih[i][j] = -tfrac;
}
}
}
}
if (bChandler)
{
mode = eacNormal;
}
else
{
mode = eacCos;
}
do_autocorr(opt2fn("-oc", NFILE, fnm), oenv,
"Dihedral Autocorrelation Function",
nframes, nangles, dih, dt, mode, bAverCorr);
}
}
/* Determine the non-zero part of the distribution */
for (first = 0; (first < maxangstat-1) && (angstat[first+1] == 0); first++)
{
;
}
for (last = maxangstat-1; (last > 0) && (angstat[last-1] == 0); last--)
{
;
}
aver = aver2 = 0;
for (i = 0; (i < nframes); i++)
{
aver += RAD2DEG*aver_angle[i];
aver2 += sqr(RAD2DEG*aver_angle[i]);
}
aver /= (real) nframes;
aver2 /= (real) nframes;
aversig = sqrt(aver2-sqr(aver));
printf("Found points in the range from %d to %d (max %d)\n",
first, last, maxangstat);
printf(" < angle > = %g\n", aver);
printf("< angle^2 > = %g\n", aver2);
printf("Std. Dev. = %g\n", aversig);
if (mult == 3)
{
sprintf(title, "Angle Distribution: %s", grpname);
}
else
{
sprintf(title, "Dihedral Distribution: %s", grpname);
calc_distribution_props(maxangstat, angstat, -180.0, 0, NULL, &S2);
fprintf(stderr, "Order parameter S^2 = %g\n", S2);
}
bPeriodic = (mult == 4) && (first == 0) && (last == maxangstat-1);
out = xvgropen(opt2fn("-od", NFILE, fnm), title, "Degrees", "", oenv);
if (output_env_get_print_xvgr_codes(oenv))
{
fprintf(out, "@ subtitle \"average angle: %g\\So\\N\"\n", aver);
}
norm_fac = 1.0/(nangles*nframes*binwidth);
if (bPeriodic)
{
maxstat = 0;
for (i = first; (i <= last); i++)
{
maxstat = max(maxstat, angstat[i]*norm_fac);
}
fprintf(out, "@with g0\n");
fprintf(out, "@ world xmin -180\n");
fprintf(out, "@ world xmax 180\n");
fprintf(out, "@ world ymin 0\n");
fprintf(out, "@ world ymax %g\n", maxstat*1.05);
fprintf(out, "@ xaxis tick major 60\n");
fprintf(out, "@ xaxis tick minor 30\n");
fprintf(out, "@ yaxis tick major 0.005\n");
fprintf(out, "@ yaxis tick minor 0.0025\n");
}
for (i = first; (i <= last); i++)
{
fprintf(out, "%10g %10f\n", i*binwidth+180.0-maxang, angstat[i]*norm_fac);
}
if (bPeriodic)
{
/* print first bin again as last one */
fprintf(out, "%10g %10f\n", 180.0, angstat[0]*norm_fac);
}
ffclose(out);
do_view(oenv, opt2fn("-od", NFILE, fnm), "-nxy");
if (bAver)
{
do_view(oenv, opt2fn("-ov", NFILE, fnm), "-nxy");
}
thanx(stderr);
return 0;
}
static void histogramming(FILE *log,int nbin,gmx_residuetype_t rt,
int nf,int maxchi,real **dih,
int nlist,t_dlist dlist[],
atom_id index[],
gmx_bool bPhi,gmx_bool bPsi,gmx_bool bOmega,gmx_bool bChi,
gmx_bool bNormalize,gmx_bool bSSHisto,const char *ssdump,
real bfac_max,t_atoms *atoms,
gmx_bool bDo_jc, const char *fn,
const output_env_t oenv)
{
/* also gets 3J couplings and order parameters S2 */
t_karplus kkkphi[] = {
{ "J_NHa1", 6.51, -1.76, 1.6, -M_PI/3, 0.0, 0.0 },
{ "J_NHa2", 6.51, -1.76, 1.6, M_PI/3, 0.0, 0.0 },
{ "J_HaC'", 4.0, 1.1, 0.1, 0.0, 0.0, 0.0 },
{ "J_NHCb", 4.7, -1.5, -0.2, M_PI/3, 0.0, 0.0 },
{ "J_Ci-1Hai", 4.5, -1.3, -1.2, 2*M_PI/3, 0.0, 0.0 }
};
t_karplus kkkpsi[] = {
{ "J_HaN", -0.88, -0.61,-0.27,M_PI/3, 0.0, 0.0 }
};
t_karplus kkkchi1[] = {
{ "JHaHb2", 9.5, -1.6, 1.8, -M_PI/3, 0, 0.0 },
{ "JHaHb3", 9.5, -1.6, 1.8, 0, 0, 0.0 }
};
#define NKKKPHI asize(kkkphi)
#define NKKKPSI asize(kkkpsi)
#define NKKKCHI asize(kkkchi1)
#define NJC (NKKKPHI+NKKKPSI+NKKKCHI)
FILE *fp,*ssfp[3]={NULL,NULL,NULL};
const char *sss[3] = { "sheet", "helix", "coil" };
real S2;
real *normhisto;
real **Jc,**Jcsig;
int ****his_aa_ss=NULL;
int ***his_aa,**his_aa1,*histmp;
int i,j,k,m,n,nn,Dih,nres,hindex,angle;
gmx_bool bBfac,bOccup;
char hisfile[256],hhisfile[256],sshisfile[256],title[256],*ss_str=NULL;
char **leg;
const char *residue_name;
int rt_size;
rt_size = gmx_residuetype_get_size(rt);
if (bSSHisto) {
fp = ffopen(ssdump,"r");
if(1 != fscanf(fp,"%d",&nres))
{
gmx_fatal(FARGS,"Error reading from file %s",ssdump);
}
snew(ss_str,nres+1);
if( 1 != fscanf(fp,"%s",ss_str))
{
gmx_fatal(FARGS,"Error reading from file %s",ssdump);
}
ffclose(fp);
/* Four dimensional array... Very cool */
snew(his_aa_ss,3);
for(i=0; (i<3); i++) {
snew(his_aa_ss[i],rt_size+1);
for(j=0; (j<=rt_size); j++) {
snew(his_aa_ss[i][j],edMax);
for(Dih=0; (Dih<edMax); Dih++)
snew(his_aa_ss[i][j][Dih],nbin+1);
}
}
}
snew(his_aa,edMax);
for(Dih=0; (Dih<edMax); Dih++) {
snew(his_aa[Dih],rt_size+1);
for(i=0; (i<=rt_size); i++) {
snew(his_aa[Dih][i],nbin+1);
}
}
snew(histmp,nbin);
snew(Jc,nlist);
snew(Jcsig,nlist);
for(i=0; (i<nlist); i++) {
snew(Jc[i],NJC);
snew(Jcsig[i],NJC);
}
j=0;
n=0;
for (Dih=0; (Dih<NONCHI+maxchi); Dih++) {
for(i=0; (i<nlist); i++) {
if (((Dih < edOmega) ) ||
((Dih == edOmega) && (has_dihedral(edOmega,&(dlist[i])))) ||
((Dih > edOmega) && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1))) {
make_histo(log,nf,dih[j],nbin,histmp,-M_PI,M_PI);
if (bSSHisto) {
/* Assume there is only one structure, the first.
* Compute index in histogram.
*/
/* Check the atoms to see whether their B-factors are low enough
* Check atoms to see their occupancy is 1.
*/
bBfac = bOccup = TRUE;
for(nn=0; (nn<4); nn++,n++) {
bBfac = bBfac && (atoms->pdbinfo[index[n]].bfac <= bfac_max);
bOccup = bOccup && (atoms->pdbinfo[index[n]].occup == 1);
}
if (bOccup && ((bfac_max <= 0) || ((bfac_max > 0) && bBfac))) {
hindex = ((dih[j][0]+M_PI)*nbin)/(2*M_PI);
range_check(hindex,0,nbin);
/* Assign dihedral to either of the structure determined
* histograms
*/
switch(ss_str[dlist[i].resnr]) {
case 'E':
his_aa_ss[0][dlist[i].index][Dih][hindex]++;
break;
case 'H':
his_aa_ss[1][dlist[i].index][Dih][hindex]++;
break;
default:
his_aa_ss[2][dlist[i].index][Dih][hindex]++;
break;
}
}
else if (debug)
fprintf(debug,"Res. %d has imcomplete occupancy or bfacs > %g\n",
dlist[i].resnr,bfac_max);
}
else
n += 4;
switch (Dih) {
case edPhi:
calc_distribution_props(nbin,histmp,-M_PI,NKKKPHI,kkkphi,&S2);
for(m=0; (m<NKKKPHI); m++) {
Jc[i][m] = kkkphi[m].Jc;
Jcsig[i][m] = kkkphi[m].Jcsig;
}
break;
case edPsi:
calc_distribution_props(nbin,histmp,-M_PI,NKKKPSI,kkkpsi,&S2);
for(m=0; (m<NKKKPSI); m++) {
Jc[i][NKKKPHI+m] = kkkpsi[m].Jc;
Jcsig[i][NKKKPHI+m] = kkkpsi[m].Jcsig;
}
break;
case edChi1:
calc_distribution_props(nbin,histmp,-M_PI,NKKKCHI,kkkchi1,&S2);
for(m=0; (m<NKKKCHI); m++) {
Jc[i][NKKKPHI+NKKKPSI+m] = kkkchi1[m].Jc;
Jcsig[i][NKKKPHI+NKKKPSI+m] = kkkchi1[m].Jcsig;
}
break;
default: /* covers edOmega and higher Chis than Chi1 */
calc_distribution_props(nbin,histmp,-M_PI,0,NULL,&S2);
break;
}
dlist[i].S2[Dih] = S2;
/* Sum distribution per amino acid type as well */
for(k=0; (k<nbin); k++) {
his_aa[Dih][dlist[i].index][k] += histmp[k];
histmp[k] = 0;
}
j++;
} else { /* dihed not defined */
dlist[i].S2[Dih] = 0.0 ;
}
}
}
sfree(histmp);
/* Print out Jcouplings */
fprintf(log,"\n *** J-Couplings from simulation (plus std. dev.) ***\n\n");
fprintf(log,"Residue ");
for(i=0; (i<NKKKPHI); i++)
fprintf(log,"%7s SD",kkkphi[i].name);
for(i=0; (i<NKKKPSI); i++)
fprintf(log,"%7s SD",kkkpsi[i].name);
for(i=0; (i<NKKKCHI); i++)
fprintf(log,"%7s SD",kkkchi1[i].name);
fprintf(log,"\n");
for(i=0; (i<NJC+1); i++)
fprintf(log,"------------");
fprintf(log,"\n");
for(i=0; (i<nlist); i++) {
fprintf(log,"%-10s",dlist[i].name);
for(j=0; (j<NJC); j++)
fprintf(log," %5.2f %4.2f",Jc[i][j],Jcsig[i][j]);
fprintf(log,"\n");
}
fprintf(log,"\n");
/* and to -jc file... */
if (bDo_jc) {
fp=xvgropen(fn,"\\S3\\NJ-Couplings from Karplus Equation","Residue",
"Coupling",oenv);
snew(leg,NJC);
for(i=0; (i<NKKKPHI); i++){
leg[i] = strdup(kkkphi[i].name);
}
for(i=0; (i<NKKKPSI); i++){
leg[i+NKKKPHI]=strdup(kkkpsi[i].name);
}
for(i=0; (i<NKKKCHI); i++){
leg[i+NKKKPHI+NKKKPSI]=strdup(kkkchi1[i].name);
}
xvgr_legend(fp,NJC,(const char**)leg,oenv);
fprintf(fp,"%5s ","#Res.");
for(i=0; (i<NJC); i++)
fprintf(fp,"%10s ",leg[i]);
fprintf(fp,"\n");
for(i=0; (i<nlist); i++) {
fprintf(fp,"%5d ",dlist[i].resnr);
for(j=0; (j<NJC); j++)
fprintf(fp," %8.3f",Jc[i][j]);
fprintf(fp,"\n");
}
ffclose(fp);
for(i=0; (i<NJC); i++)
sfree(leg[i]);
}
/* finished -jc stuff */
snew(normhisto,nbin);
for(i=0; (i<rt_size); i++) {
for(Dih=0; (Dih<edMax); Dih++){
/* First check whether something is in there */
for(j=0; (j<nbin); j++)
if (his_aa[Dih][i][j] != 0)
break;
if ((j < nbin) &&
((bPhi && (Dih==edPhi)) ||
(bPsi && (Dih==edPsi)) ||
(bOmega &&(Dih==edOmega)) ||
(bChi && (Dih>=edChi1)))) {
if (bNormalize)
normalize_histo(nbin,his_aa[Dih][i],(360.0/nbin),normhisto);
residue_name = gmx_residuetype_get_name(rt,i);
switch (Dih) {
case edPhi:
sprintf(hisfile,"histo-phi%s",residue_name);
sprintf(title,"\\xf\\f{} Distribution for %s",residue_name);
break;
case edPsi:
sprintf(hisfile,"histo-psi%s",residue_name);
sprintf(title,"\\xy\\f{} Distribution for %s",residue_name);
break;
case edOmega:
sprintf(hisfile,"histo-omega%s",residue_name);
sprintf(title,"\\xw\\f{} Distribution for %s",residue_name);
break;
default:
sprintf(hisfile,"histo-chi%d%s",Dih-NONCHI+1,residue_name);
sprintf(title,"\\xc\\f{}\\s%d\\N Distribution for %s",
Dih-NONCHI+1,residue_name);
}
strcpy(hhisfile,hisfile);
strcat(hhisfile,".xvg");
fp=xvgropen(hhisfile,title,"Degrees","",oenv);
fprintf(fp,"@ with g0\n");
xvgr_world(fp,-180,0,180,0.1,oenv);
fprintf(fp,"# this effort to set graph size fails unless you run with -autoscale none or -autoscale y flags\n");
fprintf(fp,"@ xaxis tick on\n");
fprintf(fp,"@ xaxis tick major 90\n");
fprintf(fp,"@ xaxis tick minor 30\n");
fprintf(fp,"@ xaxis ticklabel prec 0\n");
fprintf(fp,"@ yaxis tick off\n");
fprintf(fp,"@ yaxis ticklabel off\n");
fprintf(fp,"@ type xy\n");
if (bSSHisto) {
for(k=0; (k<3); k++) {
sprintf(sshisfile,"%s-%s.xvg",hisfile,sss[k]);
ssfp[k] = ffopen(sshisfile,"w");
}
}
for(j=0; (j<nbin); j++) {
angle = -180 + (360/nbin)*j ;
if (bNormalize)
fprintf(fp,"%5d %10g\n",angle,normhisto[j]);
else
fprintf(fp,"%5d %10d\n",angle,his_aa[Dih][i][j]);
if (bSSHisto)
for(k=0; (k<3); k++)
fprintf(ssfp[k],"%5d %10d\n",angle,
his_aa_ss[k][i][Dih][j]);
}
fprintf(fp,"&\n");
ffclose(fp);
if (bSSHisto) {
for(k=0; (k<3); k++) {
fprintf(ssfp[k],"&\n");
ffclose(ssfp[k]);
}
}
}
}
}
sfree(normhisto);
if (bSSHisto) {
/* Four dimensional array... Very cool */
for(i=0; (i<3); i++) {
for(j=0; (j<=rt_size); j++) {
for(Dih=0; (Dih<edMax); Dih++)
sfree(his_aa_ss[i][j][Dih]);
sfree(his_aa_ss[i][j]);
}
sfree(his_aa_ss[i]);
}
sfree(his_aa_ss);
sfree(ss_str);
}
}