Parallel vs. sequentiual code: I get binary identical result (apart from comment...

[gromacs/qmmm-gamess-us.git] / src / tools / anadih.c

/*
 * 
 *                This source code is part of
 * 
 *                 G   R   O   M   A   C   S
 * 
 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.2.0
 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team,
 * check out http://www.gromacs.org for more information.

 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License
 * as published by the Free Software Foundation; either version 2
 * of the License, or (at your option) any later version.
 * 
 * If you want to redistribute modifications, please consider that
 * scientific software is very special. Version control is crucial -
 * bugs must be traceable. We will be happy to consider code for
 * inclusion in the official distribution, but derived work must not
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 */
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <math.h>
#include <stdio.h>
#include <string.h>
#include "physics.h"
#include "smalloc.h"
#include "macros.h"
#include "txtdump.h"
#include "bondf.h"
#include "xvgr.h"
#include "typedefs.h"
#include "vec.h"
#include "gstat.h"
#include "confio.h"

void print_one(const output_env_t oenv,const char *base,const char *name,
               const char *title, const char *ylabel,int nf,real time[],
               real data[])
{
  FILE *fp;
  char buf[256],t2[256];
  int  k;
  
  sprintf(buf,"%s%s.xvg",base,name);
  fprintf(stderr,"\rPrinting %s  ",buf);
  sprintf(t2,"%s %s",title,name);
  fp=xvgropen(buf,t2,"Time (ps)",ylabel,oenv); 
  for(k=0; (k<nf); k++)
    fprintf(fp,"%10g  %10g\n",time[k],data[k]);
  ffclose(fp);
}

static int calc_RBbin(real phi, int multiplicity, real core_frac)
{
  /* multiplicity and core_frac NOT used, 
   * just given to enable use of pt-to-fn in caller low_ana_dih_trans*/
  static const real r30  = M_PI/6.0;
  static const real r90  = M_PI/2.0;
  static const real r150 = M_PI*5.0/6.0;
  
  if ((phi < r30) && (phi > -r30))
    return 1;
  else if ((phi > -r150) && (phi < -r90))
    return 2;
  else if ((phi < r150) && (phi > r90))
    return 3;
  return 0;
}

static int calc_Nbin(real phi, int multiplicity, real core_frac)
{
  static const real r360 = 360*DEG2RAD; 
  real rot_width, core_width, core_offset, low, hi; 
  int bin ; 
  /* with multiplicity 3 and core_frac 0.5 
   * 0<g(-)<120, 120<t<240, 240<g(+)<360 
   * 0< bin0 < 30, 30<bin1<90, 90<bin0<150, 150<bin2<210, 210<bin0<270, 270<bin3<330, 330<bin0<360 
   * so with multiplicity 3, bin1 is core g(-), bin2 is core t, bin3 is 
     core g(+), bin0 is between rotamers */ 
 if (phi < 0)
    phi += r360;
 
 rot_width = 360/multiplicity ;
 core_width = core_frac * rot_width ; 
 core_offset = (rot_width - core_width)/2.0 ; 
 for(bin = 1 ; bin <= multiplicity ; bin ++ ) {
   low = ((bin - 1) * rot_width ) + core_offset ; 
   hi = ((bin - 1) * rot_width ) + core_offset + core_width; 
   low *= DEG2RAD ; 
   hi *= DEG2RAD ; 
   if ((phi > low) && (phi < hi))
     return bin ; 
 }
 return 0;
}

void ana_dih_trans(const char *fn_trans,const char *fn_histo,
                   real **dih,int nframes,int nangles,
                   const char *grpname,real t0,real dt,bool bRb,
                   const output_env_t oenv)
{
  /* just a wrapper; declare extra args, then chuck away at end. */ 
  int maxchi = 0 ; 
  t_dlist *dlist ; 
  int *xity; 
  int nlist = nangles ; 
  int k ; 

  snew(dlist,nlist);  
  snew(xity,nangles); 
  for(k=0; (k<nangles); k++) {
    xity[k]=3 ; 
  }

  low_ana_dih_trans(TRUE, fn_trans,TRUE, fn_histo, maxchi, 
                    dih, nlist, dlist, nframes,
                    nangles, grpname, xity, t0, dt, bRb, 0.5,oenv); 
  sfree(dlist); 
  sfree(xity); 
  
}

void low_ana_dih_trans(bool bTrans, const char *fn_trans,
                       bool bHisto, const char *fn_histo, int maxchi, 
                       real **dih, int nlist, t_dlist dlist[], int nframes,
                       int nangles, const char *grpname, int xity[], 
                       real t0, real dt, bool bRb, real core_frac,
                       const output_env_t oenv)
{
  FILE *fp;
  int  *tr_f,*tr_h;
  char title[256];
  int  i,j,k,Dih,ntrans;
  int  cur_bin,new_bin;
  real ttime,tt;
  real *rot_occ[NROT] ; 
  int  (*calc_bin)(real,int,real);  
  
  /* Analysis of dihedral transitions */
  fprintf(stderr,"Now calculating transitions...\n");

  if (bRb)
    calc_bin=calc_RBbin;
  else
    calc_bin=calc_Nbin;
    
  for(k=0;k<NROT;k++) {
    snew(rot_occ[k],nangles);
    for (i=0; (i<nangles); i++)
      rot_occ[k][i]=0;
  }
  snew(tr_h,nangles);
  snew(tr_f,nframes);
    
  /* dih[i][j] is the dihedral angle i in frame j  */
  ntrans = 0;
  for (i=0; (i<nangles); i++)
  {

    /*#define OLDIE*/
#ifdef OLDIE
    mind = maxd = prev = dih[i][0]; 
#else
    cur_bin = calc_bin(dih[i][0],xity[i],core_frac);
    rot_occ[cur_bin][i]++ ; 
#endif    
    for (j=1; (j<nframes); j++)
    {
      new_bin = calc_bin(dih[i][j],xity[i],core_frac);
      rot_occ[new_bin][i]++ ; 
#ifndef OLDIE
      if (cur_bin == 0)
        cur_bin=new_bin;
      else if ((new_bin != 0) && (cur_bin != new_bin)) {
        cur_bin = new_bin;
        tr_f[j]++;
        tr_h[i]++;
        ntrans++;
      }
#else
      /* why is all this md rubbish periodic? Remove 360 degree periodicity */
      if ( (dih[i][j] - prev) > M_PI)
        dih[i][j] -= 2*M_PI;
      else if ( (dih[i][j] - prev) < -M_PI)
        dih[i][j] += 2*M_PI;

      prev = dih[i][j];
       
      mind = min(mind, dih[i][j]);
      maxd = max(maxd, dih[i][j]);
      if ( (maxd - mind) > 2*M_PI/3)    /* or 120 degrees, assuming       */
      {                                 /* multiplicity 3. Not so general.*/    
        tr_f[j]++;
        tr_h[i]++;
        maxd = mind = dih[i][j];        /* get ready for next transition  */
        ntrans++;
      }
#endif
    } /* end j */ 
    for(k=0;k<NROT;k++) 
      rot_occ[k][i] /= nframes ; 
  } /* end i */ 
  fprintf(stderr,"Total number of transitions: %10d\n",ntrans);
  if (ntrans > 0) {
    ttime = (dt*nframes*nangles)/ntrans;
    fprintf(stderr,"Time between transitions:    %10.3f ps\n",ttime);
  }

  /* new by grs - copy transitions from tr_h[] to dlist->ntr[] 
   * and rotamer populations from rot_occ to dlist->rot_occ[] 
   * based on fn histogramming in g_chi. diff roles for i and j here */ 

  j=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))) {
        /* grs debug  printf("Not OK? i %d j %d Dih %d \n", i, j, Dih) ; */
        dlist[i].ntr[Dih] = tr_h[j] ; 
        for(k=0;k<NROT;k++) 
          dlist[i].rot_occ[Dih][k] = rot_occ[k][j] ; 
        j++ ; 
      }
    }
  }

  /* end addition by grs */ 
    
  if (bTrans) {
    sprintf(title,"Number of transitions: %s",grpname);
    fp=xvgropen(fn_trans,title,"Time (ps)","# transitions/timeframe",oenv);
    for(j=0; (j<nframes); j++) {
      tt = t0+j*dt;
      fprintf(fp,"%10.3f  %10d\n",tt,tr_f[j]);
    }
    ffclose(fp);
  }

  /* Compute histogram from # transitions per dihedral */
  /* Use old array */
  for(j=0; (j<nframes); j++)
    tr_f[j]=0;
  for(i=0; (i<nangles); i++)
    tr_f[tr_h[i]]++;
  for(j=nframes; ((tr_f[j-1] == 0) && (j>0)); j--)
    ;
  
  ttime = dt*nframes;
  if (bHisto) {
    sprintf(title,"Transition time: %s",grpname);
    fp=xvgropen(fn_histo,title,"Time (ps)","#",oenv);
    for(i=j-1; (i>0); i--) {
      if (tr_f[i] != 0)
        fprintf(fp,"%10.3f  %10d\n",ttime/i,tr_f[i]);
    }
    ffclose(fp);
  }

  sfree(tr_f);
  sfree(tr_h);
  for(k=0;k<NROT;k++) 
    sfree(rot_occ[k]);

}

void mk_multiplicity_lookup (int *xity, int maxchi, real **dih, 
                             int nlist, t_dlist dlist[],int nangles) 
{
  /* new by grs - for dihedral j (as in dih[j]) get multiplicity from dlist
   * and store in xity[j] 
   */ 

  int j, Dih, i ; 
  char name[4]; 

  j=0; 
  for (Dih=0; (Dih<NONCHI+maxchi); Dih++) {    
    for(i=0; (i<nlist); i++) {
      strncpy(name, dlist[i].name,3) ; 
      name[3]='\0' ; 
      if (((Dih  < edOmega) ) ||
          ((Dih == edOmega) && (has_dihedral(edOmega,&(dlist[i])))) ||
          ((Dih  > edOmega) && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1))) {
        /* default - we will correct the rest below */ 
        xity[j] = 3 ; 

        /* make omegas 2fold, though doesn't make much more sense than 3 */ 
        if (Dih == edOmega && (has_dihedral(edOmega,&(dlist[i])))) {
          xity[j] = 2 ; 
        } 

        /* dihedrals to aromatic rings, COO, CONH2 or guanidinium are 2fold*/
        if (Dih > edOmega && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1)) {
          if ( ((strstr(name,"PHE") != NULL) && (Dih == edChi2))  ||   
               ((strstr(name,"TYR") != NULL) && (Dih == edChi2))  ||   
               ((strstr(name,"PTR") != NULL) && (Dih == edChi2))  ||   
               ((strstr(name,"TRP") != NULL) && (Dih == edChi2))  ||   
               ((strstr(name,"HIS") != NULL) && (Dih == edChi2))  ||   
               ((strstr(name,"GLU") != NULL) && (Dih == edChi3))  ||   
               ((strstr(name,"ASP") != NULL) && (Dih == edChi2))  ||   
               ((strstr(name,"GLN") != NULL) && (Dih == edChi3))  ||   
               ((strstr(name,"ASN") != NULL) && (Dih == edChi2))  ||   
               ((strstr(name,"ARG") != NULL) && (Dih == edChi4))  ) {
            xity[j] = 2; 
          }
        }
        j++ ; 
      }
    }
  }
  if (j<nangles) 
    fprintf(stderr,"WARNING: not all dihedrals found in topology (only %d out of %d)!\n",
            j,nangles);
  /* Check for remaining dihedrals */
  for(;(j < nangles); j++)
    xity[j] = 3;

}

void mk_chi_lookup (int **lookup, int maxchi, real **dih, 
                    int nlist, t_dlist dlist[]) 
{

  /* by grs. should rewrite everything to use this. (but haven't, 
   * and at mmt only used in get_chi_product_traj
   * returns the dihed number given the residue number (from-0) 
   * and chi (from-0) nr. -1 for chi undefined for that res (eg gly, ala..)*/ 

  int i,j, Dih, Chi;

  j=0; 
  for (Dih=0; (Dih<NONCHI+maxchi); Dih++) {    
    for(i=0; (i<nlist); i++) {
      Chi = Dih - NONCHI ;
      if (((Dih  < edOmega) ) ||
          ((Dih == edOmega) && (has_dihedral(edOmega,&(dlist[i])))) ||
          ((Dih  > edOmega) && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1))) {
        /* grs debug  printf("Not OK? i %d j %d Dih %d \n", i, j, Dih) ; */
        if (Dih > edOmega ) {
          lookup[i][Chi] = j ; 
        }
        j++ ; 
      } else {
        lookup[i][Chi] = -1 ;
      }
    }
  }

}


void get_chi_product_traj (real **dih,int nframes,int nangles, int nlist,
                           int maxchi, t_dlist dlist[], real time[], 
                           int **lookup, int *xity,bool bRb, bool bNormalize,
                           real core_frac, bool bAll, const char *fnall,
                           const output_env_t oenv) 
{

  bool bRotZero, bHaveChi=FALSE; 
  int  accum=0, index, i,j,k,Xi,n,b ; 
  real *chi_prtrj; 
  int  *chi_prhist; 
  int  nbin ; 
  FILE *fp, *fpall ;
  char hisfile[256],histitle[256], *namept; 

  int  (*calc_bin)(real,int,real);  
  
  /* Analysis of dihedral transitions */
  fprintf(stderr,"Now calculating Chi product trajectories...\n");

  if (bRb)
    calc_bin=calc_RBbin;
  else
    calc_bin=calc_Nbin;

  snew(chi_prtrj, nframes) ;   

  /* file for info on all residues */ 
  if (bNormalize)
    fpall=xvgropen(fnall,"Cumulative Rotamers","Residue","Probability",oenv);
  else 
    fpall=xvgropen(fnall,"Cumulative Rotamers","Residue","# Counts",oenv);

  for(i=0; (i<nlist); i++) {

    /* get nbin, the nr. of cumulative rotamers that need to be considered */ 
    nbin = 1 ; 
    for (Xi = 0 ; Xi < maxchi ; Xi ++ ) {
      index = lookup[i][Xi] ; /* chi_(Xi+1) of res i (-1 if off end) */ 
      if ( index >= 0 ) {
        n = xity[index]; 
        nbin = n*nbin ; 
      }
    }
    nbin += 1 ; /* for the "zero rotamer", outside the core region */

    for (j=0; (j<nframes); j++) {

      bRotZero = FALSE ; 
      bHaveChi = TRUE ; 
      index = lookup[i][0] ; /* index into dih of chi1 of res i */ 
      if (index == -1 ) {
        b = 0 ; 
        bRotZero = TRUE ; 
        bHaveChi = FALSE ; 
      } else {
        b = calc_bin(dih[index][j],xity[index],core_frac) ; 
        accum = b - 1 ; 
        if (b == 0 ) 
          bRotZero = TRUE ; 
        for (Xi = 1 ; Xi < maxchi ; Xi ++ ) {
          index = lookup[i][Xi] ; /* chi_(Xi+1) of res i (-1 if off end) */ 
          if ( index >= 0 ) {
            n = xity[index]; 
            b = calc_bin(dih[index][j],n,core_frac); 
            accum = n * accum + b - 1 ; 
            if (b == 0 ) 
              bRotZero = TRUE ; 
          }
        }
        accum ++ ; 
      }
      if (bRotZero) {
        chi_prtrj[j] = 0.0 ; 
      } else {
        chi_prtrj[j] = accum ;
        if (accum+1 > nbin ) 
          nbin = accum+1 ; 
      }
    }
    if (bHaveChi){

      if (bAll) {
        /* print cuml rotamer vs time */ 
        print_one(oenv,"chiproduct", dlist[i].name, "chi product for",
                  "cumulative rotamer", nframes,time,chi_prtrj); 
      }

      /* make a histogram pf culm. rotamer occupancy too */ 
      snew(chi_prhist, nbin) ; 
      make_histo(NULL,nframes,chi_prtrj,nbin,chi_prhist,0,nbin); 
      if (bAll) {
        sprintf(hisfile,"histo-chiprod%s.xvg",dlist[i].name);
        sprintf(histitle,"cumulative rotamer distribution for %s",dlist[i].name);
        fprintf(stderr,"  and %s  ",hisfile);
        fp=xvgropen(hisfile,histitle,"number","",oenv);
        fprintf(fp,"@ xaxis tick on\n");
        fprintf(fp,"@ xaxis tick major 1\n");
        fprintf(fp,"@ type xy\n");
        for(k=0; (k<nbin); k++) {
          if (bNormalize)
            fprintf(fp,"%5d  %10g\n",k,(1.0*chi_prhist[k])/nframes); 
          else
            fprintf(fp,"%5d  %10d\n",k,chi_prhist[k]);
        }
        fprintf(fp,"&\n");
        ffclose(fp);
      }

      /* and finally print out occupancies to a single file */
      /* get the gmx from-1 res nr by setting a ptr to the number part 
       * of dlist[i].name - potential bug for 4-letter res names... */
      namept = dlist[i].name + 3 ;  
      fprintf(fpall, "%5s ", namept);
      for(k=0; (k<nbin); k++) {
        if (bNormalize)
          fprintf(fpall,"  %10g",(1.0*chi_prhist[k])/nframes); 
        else
          fprintf(fpall,"  %10d",chi_prhist[k]);
      }
      fprintf(fpall, "\n") ; 

      sfree(chi_prhist); 
      /* histogram done */ 
    }
  }     

  sfree(chi_prtrj); 
  ffclose(fpall); 
  fprintf(stderr,"\n") ; 

}

void calc_distribution_props(int nh,int histo[],real start,
                             int nkkk, t_karplus kkk[],
                             real *S2)
{
  real d,dc,ds,c1,c2,tdc,tds;
  real fac,ang,invth,Jc;
  int  i,j,th;
  
  if (nh == 0)
    gmx_fatal(FARGS,"No points in histogram (%s, %d)",__FILE__,__LINE__);
  fac = 2*M_PI/nh;
  
  /* Compute normalisation factor */
  th=0;
  for(j=0; (j<nh); j++) 
    th+=histo[j];
  invth=1.0/th;
  
  for(i=0; (i<nkkk); i++) {
    kkk[i].Jc    = 0;
    kkk[i].Jcsig = 0;
  }  
  tdc=0,tds=0;
  for(j=0; (j<nh); j++) {
    d    = invth*histo[j];
    ang  = j*fac-start;
    c1   = cos(ang);
    c2   = c1*c1;
    dc   = d*c1;
    ds   = d*sin(ang);
    tdc += dc;
    tds += ds;
    for(i=0; (i<nkkk); i++) {
      c1   = cos(ang+kkk[i].offset);
      c2   = c1*c1;
      Jc   = (kkk[i].A*c2 + kkk[i].B*c1 + kkk[i].C);
      kkk[i].Jc    += histo[j]*Jc; 
      kkk[i].Jcsig += histo[j]*sqr(Jc); 
    }
  }
  for(i=0; (i<nkkk); i++) {
    kkk[i].Jc    /= th;
    kkk[i].Jcsig  = sqrt(kkk[i].Jcsig/th-sqr(kkk[i].Jc));
  }
  *S2 = tdc*tdc+tds*tds;
}

static void calc_angles(FILE *log,t_pbc *pbc,
                        int n3,atom_id index[],real ang[],rvec x_s[])
{
  int  i,ix,t1,t2;
  rvec r_ij,r_kj;
  real costh;
  
  for(i=ix=0; (ix<n3); i++,ix+=3) 
    ang[i]=bond_angle(x_s[index[ix]],x_s[index[ix+1]],x_s[index[ix+2]],
                      pbc,r_ij,r_kj,&costh,&t1,&t2);
  if (debug) {
    fprintf(debug,"Angle[0]=%g, costh=%g, index0 = %d, %d, %d\n",
            ang[0],costh,index[0],index[1],index[2]);
    pr_rvec(debug,0,"rij",r_ij,DIM,TRUE);
    pr_rvec(debug,0,"rkj",r_kj,DIM,TRUE);
  }
}

static real calc_fraction(real angles[], int nangles)
{
  int i;
  real trans = 0, gauche = 0;
  real angle;

  for (i = 0; i < nangles; i++)
  {
    angle = angles[i] * RAD2DEG;

    if (angle > 135 && angle < 225)
      trans += 1.0;
    else if (angle > 270 && angle < 330)
      gauche += 1.0;
    else if (angle < 90 && angle > 30)
      gauche += 1.0;
  }
  if (trans+gauche > 0)
    return trans/(trans+gauche);
  else 
    return 0;
}

static void calc_dihs(FILE *log,t_pbc *pbc,
                      int n4,atom_id index[],real ang[],rvec x_s[])
{
  int  i,ix,t1,t2,t3;
  rvec r_ij,r_kj,r_kl,m,n;
  real sign,aaa;
  
  for(i=ix=0; (ix<n4); i++,ix+=4) {
    aaa=dih_angle(x_s[index[ix]],x_s[index[ix+1]],x_s[index[ix+2]],
                  x_s[index[ix+3]],pbc,
                  r_ij,r_kj,r_kl,m,n,
                  &sign,&t1,&t2,&t3);
          
    ang[i]=aaa;  /* not taking into account ryckaert bellemans yet */
  }
}

void make_histo(FILE *log,
                int ndata,real data[],int npoints,int histo[],
                real minx,real maxx)
{
  double dx;
  int    i,ind;
  
  if (minx == maxx) {
    minx=maxx=data[0];
    for(i=1; (i<ndata); i++) {
      minx=min(minx,data[i]);
      maxx=max(maxx,data[i]);
    }
    fprintf(log,"Min data: %10g  Max data: %10g\n",minx,maxx);
  }
  dx=(double)npoints/(maxx-minx);
  if (debug)
    fprintf(debug,
            "Histogramming: ndata=%d, nhisto=%d, minx=%g,maxx=%g,dx=%g\n",
            ndata,npoints,minx,maxx,dx);
  for(i=0; (i<ndata); i++) {
    ind=(data[i]-minx)*dx;
    if ((ind >= 0) && (ind < npoints))
      histo[ind]++;
    else
      fprintf(log,"index = %d, data[%d] = %g\n",ind,i,data[i]);
  }
}

void normalize_histo(int npoints,int histo[],real dx,real normhisto[])
{
  int    i;
  double d,fac;
  
  d=0;
  for(i=0; (i<npoints); i++)
    d+=dx*histo[i];
  if (d==0) {
    fprintf(stderr,"Empty histogram!\n");
    return;
  }
  fac=1.0/d;
  for(i=0; (i<npoints); i++)
    normhisto[i]=fac*histo[i];
}

void read_ang_dih(const char *trj_fn,
                  bool bAngles,bool bSaveAll,bool bRb,bool bPBC,
                  int maxangstat,int angstat[],
                  int *nframes,real **time,
                  int isize,atom_id index[],
                  real **trans_frac,
                  real **aver_angle,
                  real *dih[],
                  const output_env_t oenv)
{
  t_pbc      *pbc;
  int        i,angind,status,natoms,total,teller;
  int        nangles,n_alloc;
  real       t,fraction,pifac,aa,angle;
  real       *angles[2];
  matrix     box;
  rvec       *x;
  int        cur=0;
#define prev (1-cur)
  
  snew(pbc,1);
  natoms = read_first_x(oenv,&status,trj_fn,&t,&x,box);
  
  if (bAngles) {
    nangles=isize/3;
    pifac=M_PI;
  }
  else {
    nangles=isize/4;
    pifac=2.0*M_PI;
  }
  snew(angles[cur],nangles);
  snew(angles[prev],nangles);
  
  /* Start the loop over frames */
  total       = 0;
  teller      = 0;
  n_alloc     = 0;
  *time       = NULL;
  *trans_frac = NULL;
  *aver_angle = NULL;

  do {
    if (teller >= n_alloc) {
      n_alloc+=100;
      if (bSaveAll)
        for (i=0; (i<nangles); i++)
          srenew(dih[i],n_alloc);
      srenew(*time,n_alloc);
      srenew(*trans_frac,n_alloc);
      srenew(*aver_angle,n_alloc);
    }

    (*time)[teller] = t;

    if (pbc)
      set_pbc(pbc,-1,box);
    
    if (bAngles) {
      calc_angles(stdout,pbc,isize,index,angles[cur],x);
    }
    else {
      calc_dihs(stdout,pbc,isize,index,angles[cur],x);
                        
      /* Trans fraction */
      fraction = calc_fraction(angles[cur], nangles);
      (*trans_frac)[teller] = fraction;
      
      /* Change Ryckaert-Bellemans dihedrals to polymer convention 
       * Modified 990913 by Erik:
       * We actually shouldn't change the convention, since it's
       * calculated from polymer above, but we change the intervall
       * from [-180,180] to [0,360].
       */
      if (bRb) {
        for(i=0; (i<nangles); i++)
          if (angles[cur][i] <= 0.0) 
            angles[cur][i] += 2*M_PI;
        }
      
      /* Periodicity in dihedral space... */
      if (bPBC) {
        for(i=0; (i<nangles); i++) {
          real dd = angles[cur][i];
          angles[cur][i] = atan2(sin(dd),cos(dd));
        }
      }
      else {
        if (teller > 1) {
          for(i=0; (i<nangles); i++) {
            while (angles[cur][i] <= angles[prev][i] - M_PI)
              angles[cur][i]+=2*M_PI;
            while (angles[cur][i] > angles[prev][i] + M_PI)
              angles[cur][i]-=2*M_PI;
          }
        }
      }
    }

    /* Average angles */      
    aa=0;
    for(i=0; (i<nangles); i++) {
      aa=aa+angles[cur][i];
      
      /* angle in rad / 2Pi * max determines bin. bins go from 0 to maxangstat,
         even though scale goes from -pi to pi (dihedral) or -pi/2 to pi/2 
         (angle) Basically: translate the x-axis by Pi. Translate it back by 
         -Pi when plotting.
       */

      angle = angles[cur][i];
      if (!bAngles) {
        while (angle < -M_PI) 
          angle += 2*M_PI;
        while (angle >= M_PI) 
          angle -= 2*M_PI;
          
        angle+=M_PI;
      }
      
      /* Update the distribution histogram */
      angind = (int) ((angle*maxangstat)/pifac + 0.5);
      if (angind==maxangstat)
        angind=0;
      if ( (angind < 0) || (angind >= maxangstat) )
        /* this will never happen */
        gmx_fatal(FARGS,"angle (%f) index out of range (0..%d) : %d\n",
                    angle,maxangstat,angind);
      
      angstat[angind]++;
      if (angind==maxangstat)
        fprintf(stderr,"angle %d fr %d = %g\n",i,cur,angle);
      
      total++;
    }
    
    /* average over all angles */
    (*aver_angle)[teller] = (aa/nangles);  
    
    /* this copies all current dih. angles to dih[i], teller is frame */
    if (bSaveAll) 
      for (i = 0; i < nangles; i++)
        dih[i][teller] = angles[cur][i];
      
    /* Swap buffers */
    cur=prev;
    
    /* Increment loop counter */
    teller++;
  } while (read_next_x(oenv,status,&t,natoms,x,box));  
  close_trj(status); 
  
  sfree(x);
  sfree(angles[cur]);
  sfree(angles[prev]);
  
  *nframes=teller;
}