bioworld.c

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#include "bioworld.h"
 
#include "babel.h"
#include "link.h"
#include "joint.h"
#include "polyhedron.h"
#include "filename.h"
#include "algebra.h"
#include "chart.h"
#include "samples.h"
 
#include <stdio.h>
#include <string.h>
#include <math.h>
 
/****************************************************************************/
 
void ReadResidueList(char *fname,unsigned int *nr,char *ch,unsigned int **r);
 
void ReadRigidsAndHinges(char *fname,unsigned int **r,
                         unsigned int *nh,unsigned int **h1,unsigned int **h2,boolean **added,
                         TBioWorld *bw);
 
void GetMoleculeBasicInfo(TBioWorld *bw);
 
void GetAtomPositions(char *fname,double *pos,TBioWorld *bw);
 
void DetectLinksAndJoints(TBioWorld *bw);
 
void DetectLinksAndJointsFromResidues(unsigned int nr,char ch,unsigned int *rID,TBioWorld *bw);
 
void DetectLinksAndJointsFromRigidsAndHinges(unsigned int *rg,
                                             unsigned int nh,unsigned int *h1,unsigned int *h2,
                                             TBioWorld *bw);
 
void Atoms2Transforms(Tparameters *p,double *atoms,THTransform *t,
                      TBioWorld *bw);
 
void InitWorldFromMolecule(Tparameters *p,double **conformation,
                           unsigned int maxAtomsLink,TBioWorld *bw);
 
/********************************************************************/
/********************************************************************/
 
void ReadResidueList(char *fname,unsigned int *nr,char *ch,unsigned int **r)
{
  Tfilename fres;
  FILE *f;
  int out;
  unsigned int i,m,v;
 
  CreateFileName(NULL,fname,NULL,RES_EXT,&fres);
  f=fopen(GetFileFullName(&fres),"r");
  if (!f)
    {
      (*nr)=0;
      (*r)=NULL;
    }
  else
    {
      fprintf(stderr,"Reading residues from             : %s\n",GetFileFullName(&fres));
      /* first read the chain */
      fscanf(f,"%c",ch);
      if ((*ch>='a')&&(*ch<='z')) 
        *ch+=('A'-'a'); /* to upper */
      if ((*ch<'A')||(*ch>'Z'))
        Error("Wrong chain in the residue file");
      /* now the residue identifieres */
      (*nr)=0;
      m=10;
      NEW(*r,m,unsigned int);
      do {
        out=fscanf(f,"%u",&v);
        if (out==1)
          {
            (*r)[*nr]=v;
            (*nr)++;
            if (*nr==m)
              { MEM_DUP(*r,m,unsigned int); }
          }
      } while ((out==1)&&(out!=EOF));
      fclose(f);
      fprintf(stderr,"  Residues                        : %c",*ch);
      for(i=0;i<*nr;i++)
        fprintf(stderr," %u",(*r)[i]);
      fprintf(stderr,"\n");
    }
  DeleteFileName(&fres);
}
 
void ReadRigidsAndHinges(char *fname,unsigned int **r,
                         unsigned int *nh,unsigned int **h1,unsigned int **h2,boolean **added,
                         TBioWorld *bw)
{
  Tfilename fr,fh;
  FILE *f1,*f2;
  int out;
  unsigned int i,m,n,v;
 
  (*r)=NULL;
  (*nh)=0;
  (*h1)=NULL;
  (*h2)=NULL;
  (*added)=NULL;
 
  CreateFileName(NULL,fname,NULL,RIGID_EXT,&fr);
  f1=fopen(GetFileFullName(&fr),"r");
  CreateFileName(NULL,fname,NULL,HINGE_EXT,&fh);
  f2=fopen(GetFileFullName(&fh),"r");
  if ((f1)&&(f2))
    {
      fprintf(stderr,"Reading rigids from               : %s\n",GetFileFullName(&fr));
      
      NEW(*r,bw->na,unsigned int);
      /* initialy assign the atoms to no link */
      for(i=0;i<bw->na;i++)
        (*r)[i]=0;
      /* scan the list of ridig assigments */
      do {
        out=fscanf(f1,"%u",&n); //num atom (from 1)
        if (n>bw->na)
          Error("Missmatch between the molecule and the rigid");
        if (out==1)
          {
            out=fscanf(f1,"%u",&v); //num rigid
            if (out==1)
              (*r)[n-1]=v;
          }
      } while ((out==1)&&(out!=EOF));
      fclose(f1);
 
      /* ensure that links are numbered from 1 */
      n=0;
      for(i=0;i<bw->na;i++)
        {
          if ((*r)[i]>0)
            {
              if ((n==0)||((*r)[i]<n))
                n=(*r)[i];
            }
        }
      if (n==0)
        Error("Wrong rigid information in ReadRigidsAndHinges");
      if (n>1)
        {        
          n--;
          /* Offset the ridig ID so that it starts at 1. */
          for(i=0;i<bw->na;i++)
            {
              if ((*r)[i]>0)
                (*r)[i]-=n;
            }
        }
 
      /* Reading the hinges */
      fprintf(stderr,"Reading hinges from               : %s\n",GetFileFullName(&fh));
      m=10;
      NEW(*h1,m,unsigned int);
      NEW(*h2,m,unsigned int);
      NEW(*added,m,boolean);
      do {
        out=fscanf(f2,"%u",&n); //num atom1 (from 1)
        if (out==1)
          {
            out=fscanf(f2,"%u",&v); //num atoms2 (from 1)
            if (out==1)
              {
                (*h1)[*nh]=n-1;
                (*h2)[*nh]=v-1;
 
                /* Some of the joints might be defined over
                   unconnected atoms (h-bonds). We add them. */
                if (!HasBond(n-1,v-1,bw->m))
                  {
                    AddBond(n-1,v-1,bw->m);
                    bw->nbAtom[n-1]++;
                    bw->nbAtom[v-1]++;
                    bw->nb+=2;
                    (*added)[*nh]=TRUE;
                  }
                else
                  (*added)[*nh]=FALSE;
 
                (*nh)++;
 
                if (*nh==m)
                  { 
                    MEM_DUP(*h1,m,unsigned int); 
                    MEM_EXPAND(*h2,m,unsigned int); 
                    MEM_EXPAND(*added,m,boolean); 
                  }
              }
          }
      } while ((out==1)&&(out!=EOF));
      fclose(f2);
 
      if ((*nh)==0)
        {
          if ((*r)!=NULL)
            free(*r);
          if ((*h1)!=NULL)
            free(*h1);
          if ((*h2)!=NULL)
            free(*h2);
          (*nh)=0;
        }
    }
   DeleteFileName(&fr);
   DeleteFileName(&fh);
}
 
void GetMoleculeBasicInfo(TBioWorld *bw)
{
  unsigned int i,j;
  TBondIterator *it;
  boolean fix;
 
  bw->na=nAtoms(bw->m);
  if (bw->na==2)
    Error("Too small molecule (only 2 atoms!)");
 
  /* Number of bonds for each atom */
  NEW(bw->nbAtom,bw->na,unsigned int);
  for(i=0;i<bw->na;i++)
    {
      #if (_DEBUG>1)
        printf("Atom %u [%g]-> ",i,VdWRadius(i,bw->m));
      #endif
      j=GetFirstNeighbour(i,&fix,&it,bw->m);
      bw->nbAtom[i]=0;
      while(j!=NO_UINT)
        {
          #if (_DEBUG>1)
            if (fix)
              printf("=%u ",j);
            else
              printf("-%u ",j);
          #endif
          bw->nbAtom[i]++;
          j=GetNextNeighbour(i,&fix,it,bw->m);
        }
      DeleteBondIterator(it);
      bw->nb+=bw->nbAtom[i];
      bw->nba+=(bw->nbAtom[i]*(bw->nbAtom[i]-1));
      #if (_DEBUG>1)
        printf("\n");
      #endif
    }
}
 
void GetAtomPositions(char *fname,double *pos,TBioWorld *bw)
{
  Tfilename fatoms;
  unsigned int i,j,l;
  FILE *f;
 
  /* Atom positions in the pdb are given with very low accuracy
     We try to use better estimations, if available. */
  CreateFileName(NULL,fname,NULL,ATOM_EXT,&fatoms);
 
  f=fopen(GetFileFullName(&fatoms),"r");
  if (!f)
    GetAtomCoordinates(pos,bw->m);
  else
    {
      /* the atoms file must include the 3D position of each
         atom in the same order as listed in the pdb */
      fprintf(stderr,"Reading atom positions from       : %s\n",GetFileFullName(&fatoms));
 
      l=0;
      for(i=0;i<bw->na;i++)
        {
          for(j=0;j<3;j++,l++)
            fscanf(f,"%lf",&(pos[l]));
        }
      fclose(f);
    }
  DeleteFileName(&fatoms);
 
  #if (_DEBUG>2)
    for(i=0,j=0;i<bw->na;i++,j+=3)
      printf("%g %g %g\n",pos[j],pos[j+1],pos[j+2]);
  #endif
}
 
void DetectLinksAndJoints(TBioWorld *bw)
{
  unsigned int i,n,k,l1,r,l;
  boolean fix;
  TBondIterator *it;
 
  NEW(bw->linkID,bw->na,unsigned int);
  NEW(bw->linkList,bw->na,unsigned int);
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->links));
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->joint1));
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->joint2));
  
  for(i=0;i<bw->na;i++)
    bw->linkID[i]=NO_UINT;
 
  bw->cut=FALSE; /* all atoms will be used to define the world */
 
  n=0;      /* atoms assigned to link so far */
  k=0;      /* atom to process next */
  bw->nl=0; /* Number of links so far */
  bw->nj=0; /* Number of joints so far */
  while(n<bw->na)
    {
      /* Skip atoms already assigned and isolated atoms */
      while ((bw->linkID[k]!=NO_UINT)||(bw->nbAtom[k]<=1)) k++;
 
      NewVectorElement((void*)&k,&(bw->links)); /* atom 'k' starts a new link */
      bw->linkList[k]=NO_UINT; /* mark end of list */
      bw->linkID[k]=bw->nl;
      n++;      /* ane atom more already assigned */
 
      l1=k;     /* last atom added to the solid */
      r=l1;     /* last expanded atom in the solid */
 
      /* Check if the link can be extended from any of the atoms
         already in it -> discard  */
      while (r!=NO_UINT)
        {
          /* Terminal atoms are reached by other atoms in the rigid group
             and are not a point from where to extend the rigid. */
          if (bw->nbAtom[r]>1)
            {
              l=GetFirstNeighbour(r,&fix,&it,bw->m); /* 1st neigh. for atom 'r' */
              /* Check all neighbours for atom 'r' */
              while(l!=NO_UINT)
                {
                  /* If not visited and the bond to the atom is double or if
                     the atom is isolated -> add to the link */
                  if ((fix)||(bw->nbAtom[l]==1))
                    {
                      if (bw->linkID[l]==NO_UINT)
                        {
                          bw->linkList[l1]=l;
                          bw->linkList[l]=NO_UINT; /* end of list */ 
                          bw->linkID[l]=bw->nl;
                          n++;
                          
                          l1=l; /* we have a new last atom in the link */
                        }
                    }
                  else
                    {
                      if (r<l) /* avoid defining the same joint twice */
                        {
                          NewVectorElement((void*)&r,&(bw->joint1));
                          NewVectorElement((void*)&l,&(bw->joint2));
                          bw->nj++;
                        }
                    }
                  /* move to next */
                  l=GetNextNeighbour(r,&fix,it,bw->m); /* Next neigh. for 'r' */
                }
              DeleteBondIterator(it);
            }
          /* Go for next atom in the rigid (if any) */
          r=bw->linkList[r];
        }
      bw->nl++; /* we have a new link */
    }
}
 
void DetectLinksAndJointsFromResidues(unsigned int nr,char ch,unsigned int *rID,TBioWorld *bw)
{
  unsigned int i,j,k,l1,lz,r,l,ar;
  boolean fix,found,revolute,proline;
  unsigned int *nID,*caID,*cID;
  TBondIterator *it;
  double *pos;
 
  if ((nr==NO_UINT)||(rID==NULL))
    Error("Using DetectLinksAndJointsFromResidues with an empty list of residues");
 
  /* Ensure that the residues are increasing */
  for(i=1;i<nr;i++)
    {
      if (rID[i-1]>=rID[i])
        Error("The residue identifiers must be sorted (increasing)");
    }
 
  NEW(bw->linkID,bw->na,unsigned int);
  NEW(bw->linkList,bw->na,unsigned int);
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->links));
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->joint1));
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->joint2));
 
  for(i=0;i<bw->na;i++)
    bw->linkID[i]=NO_UINT;
 
  /* Only have joints in between N-Calpha and Calpha-C fore ach residue */
  /* Assume that the N C-alpha and C are the first 3 atoms for each residue 
     and look for them, storing their indices */
  NEW(nID,nr,unsigned int);
  NEW(caID,nr,unsigned int);
  NEW(cID,nr,unsigned int);
  
  for(i=0;i<nr;i++)
    {
      nID[i]=NO_UINT;
      caID[i]=NO_UINT;
      cID[i]=NO_UINT;
    }
 
  for(i=0;i<bw->na;i++)
    {
      ar=GetAtomResidue(i,bw->m);
      
      /* if the atom is in a residue of the correct chain */
      if ((ar!=NO_UINT)&&(GetAtomChain(i,bw->m)==ch))
        {
          /* If this is one of the flexible residues ... */
          j=0;
          found=FALSE;
          while((!found)&&(j<nr))
            {
              found=(ar==rID[j]);
              if (!found) j++;
            }
 
          if (found)
            {
              if (nID[j]==NO_UINT)
                nID[j]=i;  /* First atom in res. */
              else
                {
                  if (caID[j]==NO_UINT)
                    caID[j]=i; /* Second atom in res. */
                  else
                    {
                      if (cID[j]==NO_UINT)
                        cID[j]=i; /* Third atom in res. */
                    }
                }
            }
        }
    }
 
  /* Some checks to ensure that everything is fine */
  for(i=0;i<nr;i++)
    {
      if ((nID[i]==NO_UINT)||(caID[i]==NO_UINT)||(cID[i]==NO_UINT))
        Error("Undefined residue");
    } 
 
  /* Adjust the bounding box  including the loop */
  bw->cut=TRUE; /* only the atoms in a given box will be used to
                   define the world */
  pos=&(bw->pos[3*nID[0]]);
  InitBoxFromPoint(3,pos,&(bw->cutB));
  for(i=nID[0];i<=cID[nr-1];i++)
    {
      pos=&(bw->pos[3*i]);
      ExpandBox(pos,&(bw->cutB));
    }
  bw->cut=FALSE; /* Not actually using the bounding box .... FIX THIS */
 
  /* Now define the links and joints */
 
  /* Reserve link 0 for the non-mobile residues (link 0 is the ground link, the
     one the defines the global reference frame).
     Right now we just initialize it. We will add more atoms after 
     defining the mobile links. */
  lz=nID[0];                                 /* This will be fist atom in link 0 */
  NewVectorElement((void*)&lz,&(bw->links)); /* atom 'lz' starts a new link */
  bw->linkList[lz]=NO_UINT;                  /* mark end of list */
  bw->linkID[lz]=0;                          /* 'lz' is part of link 0 */
  bw->nl=1;                                  /* we have one link */
 
  bw->nj=0;                                  /* Number of joints so far */
 
  /* Now define the mobile links, two per flexible residue, except for the last one
     (it connects to link 0) */
  for(i=0;i<2*nr-1;i++)
    {
      k=i/2; /* number in the array of flexible residues */
      /* Select the atom from which to start the current rigid group of atoms */
      if ((i%2)==0)
        r=caID[k];
      else
        r=cID[k];
 
      /* Initialize the group with the selected atom */
      NewVectorElement((void*)&r,&(bw->links)); /* atom 'r' starts a new link */
      bw->linkList[r]=NO_UINT;                  /* mark end of list */
      bw->linkID[r]=bw->nl;
 
      l1=r;     /* last atom added to the solid */
 
      /* Add atoms to the group propagating over the atom bonds recursively. 
         Do not propatage through the rotable bonds. N-Ca-C */
      while (r!=NO_UINT)
        {
          /* Terminal atoms are reached by other atoms in the rigid group
             and are not a point from where to extend the rigid. 
             Isolated atoms at the end of the loop are also considered, though */
          if (bw->nbAtom[r]>1)
            {
              l=GetFirstNeighbour(r,&fix,&it,bw->m); /* 1st neigh. for atom 'r' */
 
              /* Check all neighbours for atom 'r' */
              while(l!=NO_UINT)
                {
                  /* Do not propagate via the proline loop: Skip the bond closing over the
                     N atom in the backbone */
                  if ((IsAtomInProline(r,bw->m))&&(GetAtomResidue(r,bw->m)==rID[k])&&(GetAtomResidue(l,bw->m)==rID[k]))
                    proline=(((r==nID[k])&&(GetAtomicNumber(l,bw->m)==6)&&(l!=caID[k]))||
                             ((l==nID[k])&&(GetAtomicNumber(r,bw->m)==6)&&(r!=caID[k])));
                  else
                    proline=FALSE;
        
                  if (!proline)
                    {
                      /* Propagating from a Calpha atom ->  the expansion is limited by C-Ca and
                         the Ca-C bonds in the current resiude
                         Propagating from a  C atom -> the expansion is limited by C-Ca bond
                         in the current residue and the N-Ca bond in the next one */
                      if (i%2==0) 
                        revolute=(((r==caID[k])&&(l==nID[k]))||
                                  ((r==caID[k])&&(l==cID[k])));
                      else
                        revolute=(((r==cID[k])&&(l==caID[k]))||
                                  ((r==nID[k+1])&&(l==caID[k+1])));
 
                      if (revolute)
                        {
                          /* Actually, revolute bonds define a joint */
                          if (r==caID[k]) /* but not twice! */
                            {
                              NewVectorElement((void*)&r,&(bw->joint1));
                              NewVectorElement((void*)&l,&(bw->joint2));
                              bw->nj++;
                            }
                        }
                      else
                        {
                          if (bw->linkID[l]==NO_UINT) /* atom still not assigned to any link */
                            {
                              bw->linkList[l1]=l;
                              bw->linkList[l]=NO_UINT; /* end of list */ 
                              bw->linkID[l]=bw->nl;
                              
                              l1=l; /* we have a new last atom in the link */
                            }
                        }
                    }
                  /* move to next bonded atom */
                  l=GetNextNeighbour(r,&fix,it,bw->m); /* Next neigh. for 'r' */
                }
              /* Delete the iterator over bonded atoms */
              DeleteBondIterator(it);
            }
          /* Go for next atom in the rigid (if any) and propagate form them */
          r=bw->linkList[r];
        }
      bw->nl++; /* we have a new link */
    }
 
  /* All the non-assigned atoms must be in link 0 (even if not linked between them) */
  for(i=0;i<bw->na;i++)
    {
      if (bw->linkID[i]==NO_UINT)
        {
          bw->linkList[lz]=i;
          bw->linkList[i]=NO_UINT;
          bw->linkID[i]=0; 
          lz=i;
        }
    }
 
  /* Release index of key atoms */
  free(nID);
  free(caID);
  free(cID);
}
 
void DetectLinksAndJointsFromRigidsAndHinges(unsigned int *rg,
                                             unsigned int nh,unsigned int *h1,unsigned int *h2,
                                             TBioWorld *bw)
{
  unsigned int i,j,k,l1,lz,r,l,m,nl;
  boolean fix,found,stop;
  TBondIterator *it;
 
  if ((rg==NULL)||(nh==NO_UINT)||(nh==0)||(h1==NULL)||(h2==NULL))
    Error("Using DetectLinksAndJointsFromRigidsAndHinges with an empty list of residues");
 
  NEW(bw->linkID,bw->na,unsigned int);
  NEW(bw->linkList,bw->na,unsigned int);
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->links));
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->joint1));
  InitVector(sizeof(unsigned int),CopyID,DeleteID,10,&(bw->joint2));
 
  for(i=0;i<bw->na;i++)
    bw->linkID[i]=NO_UINT;
 
  bw->cut=FALSE;
 
  /* Now define the links and joints */
  /* Define the given ridigs */
  /* determine the maximum id for the given rigids */
  m=0;
  for(i=0;i<bw->na;i++)
    {
      if ((rg[i]!=NO_UINT)&&(rg[i]>m)) m=rg[i];
    }
  /* for all the rigids  */
  bw->nl=0;
  for(i=1;i<=m;i++) /* rigids are num. from 1 */
    {
      found=FALSE;
      lz=0;
      while ((!found)&&(lz<bw->na))
        {
          found=(rg[lz]==i);
          if (!found)
            lz++;
        }
      if (found)
        {
          /* 'lz' is the first atom of the rigid bw->nl */
          if (bw->linkID[lz]!=NO_UINT)
            Error("Atom assigned to two different rigids");
 
          NewVectorElement((void*)&lz,&(bw->links)); /* atom 'lz' starts a new link */
          bw->linkList[lz]=NO_UINT;                  /* mark end of list */
          bw->linkID[lz]=bw->nl;                     /* 'lz' is part of link 0 */
          for(j=lz+1;j<bw->na;j++)
            {
              if (rg[j]==i)
                {
                  if (bw->linkID[j]!=NO_UINT)
                    Error("Atom assigned to two different rigids");
                  bw->linkList[lz]=j;
                  bw->linkList[j]=NO_UINT;
                  bw->linkID[j]=bw->nl; 
                  lz=j;
                }
            }
          bw->nl++;
        }
    }
 
  /* Now define the rigids from the joints. This must somehow connect
     the given rigids */
  nl=bw->nl;
 
  for(i=0;i<2*nh;i++)
    {
      k=i/2; /* number in the array of joints */
      /* Select one of the atoms at the end of a joint */
      if ((i%2)==0)
        r=h1[k];
      else
        r=h2[k];
 
      /* if the atom is not yet in a rigid.... */
      if (bw->linkID[r]==NO_UINT)
        {
          /* Initialize the group with the selected atom */
          NewVectorElement((void*)&r,&(bw->links)); /* atom 'r' starts a new link */
          bw->linkList[r]=NO_UINT;                  /* mark end of list */
          bw->linkID[r]=bw->nl;
 
          l1=r;     /* last atom added to the solid */
 
          /* Propagate from atom 'r' */
          while (r!=NO_UINT)
            {
              /* Terminal atoms are reached by other atoms in the rigid group
                 and are not a point from where to extend the rigid. 
                 Isolated atoms at the end of the loop are also considered, though */
              if (bw->nbAtom[r]>1)
                {
                  l=GetFirstNeighbour(r,&fix,&it,bw->m); /* 1st neigh. for atom 'r' */
 
                  /* Check all neighbours for atom 'r' */
                  while(l!=NO_UINT)
                    {
                      /* stop the expansion if we reach a solid or if (l,r) is one of the
                         given joints */
                      if (bw->linkID[l]!=NO_UINT)
                        stop=TRUE;
                      else
                        {
                          stop=FALSE;
                          k=0;
                          while((!stop)&&(k<nh))
                            {
                              stop=(((h1[k]==r)&&(h2[k]==l))||((h1[k]==l)&&(h2[k]==r)));
                              k++;
                            }
                        }
        
                      if (!stop)
                        {
                          /* atom 'l' has to be added to the link */
                          bw->linkList[l1]=l;
                          bw->linkList[l]=NO_UINT; /* end of list */ 
                          bw->linkID[l]=bw->nl;
                      
                          l1=l; /* we have a new last atom in the link */
                        }
                      /* move to next bonded atom */
                      l=GetNextNeighbour(r,&fix,it,bw->m); /* Next neigh. for 'r' */
                    }
                  /* Delete the iterator over bonded atoms */
                  DeleteBondIterator(it);
                }
              /* Go for next atom in the rigid (if any) and propagate form it */
              r=bw->linkList[r];
            }
          bw->nl++; /* we have a new link */
        }
    }
 
  /* Try to expand the given rigids as much as possible to capture un-assigned atoms */
  for(i=0;i<nl;i++)
    {
      r=*(unsigned int*)GetVectorElement(i,&(bw->links)); /* First atom in the link */
      if (r==NO_UINT)
        Error("A link without atoms?");
 
      /* determine the last atom added to this link */
      j=r;
      l1=NO_UINT;
      while(j!=NO_UINT)
        {
          l1=j;
          j=bw->linkList[j];
        }
 
      /* Propagate from atom 'r' */
      while (r!=NO_UINT)
        {
          if (bw->nbAtom[r]>1)
            {
              l=GetFirstNeighbour(r,&fix,&it,bw->m); /* 1st neigh. for atom 'r' */
 
              /* Check all neighbours for atom 'r' */
              while(l!=NO_UINT)
                {
                  /* if we reach a non-assigned atom 'l' */
                  if (bw->linkID[l]==NO_UINT)
                    {
                      /* atom 'l' has to be added to the link */
                      bw->linkList[l1]=l;
                      bw->linkList[l]=NO_UINT; /* end of list */ 
                      bw->linkID[l]=i;
                      
                      l1=l; /* we have a new last atom in the link */
                    }
                  /* move to next bonded atom */
                  l=GetNextNeighbour(r,&fix,it,bw->m); /* Next neigh. for 'r' */
                }
              /* Delete the iterator over bonded atoms */
              DeleteBondIterator(it);
            }
          /* Continue propagation from the just added atoms */
          r=bw->linkList[r];
        }
    }
 
  /* joints are given as parameters */
  bw->nj=nh; 
  for(i=0;i<bw->nj;i++)
    {
      NewVectorElement((void*)&(h1[i]),&(bw->joint1));
      NewVectorElement((void*)&(h2[i]),&(bw->joint2));
    }
}
 
void Atoms2Transforms(Tparameters *p,double *atoms,THTransform *t,TBioWorld *bw)
{
  unsigned int l,i,j,k;
  boolean fix;
  TBondIterator *it;
  double *p1,*p2,*p3;
  double x[3],y[3],z[3];
  boolean found;
  /*
  double c;
  double v1[3],v2[3];
  double epsilon;
  */
 
  for(l=0;l<bw->nl;l++)
    {
      /* first atom in the link */
      i=*(unsigned int *)GetVectorElement(l,&(bw->links));
      j=NO_UINT;
      k=NO_UINT;
      
      /* If we are in a protein try to get the pre-defined 
         reference frame */
      if (GetAtomResidue(i,bw->m)!=NO_UINT)
        {
          /* Check if we are in the first rigid of the residue N-Ca-C */
          /* We assume that atoms in a residue are given in order N-Ca-C */
          found=FALSE;
          while ((!found)&&(i!=NO_UINT))
            {
              found=((i>0)&&
                     (GetAtomicNumber(i,bw->m)==6)&&   /*Ca*/
                     (GetAtomicNumber(i-1,bw->m)==7)&& /*N */
                     (GetAtomicNumber(i+1,bw->m)==6)&& /*C */
                     (GetAtomResidue(i,bw->m)==GetAtomResidue(i-1,bw->m))&&
                     (GetAtomResidue(i,bw->m)==GetAtomResidue(i+1,bw->m))&&
                     (HasBond(i,i-1,bw->m))&&
                     (HasBond(i,i+1,bw->m)));
              if (!found)
                i=bw->linkList[i];
            }
          if (found)
            {
              /* i = Ca */
              j=i+1; /* C  */
              k=i-1; /* N */
            }
          else
            {
              /* Check if we are in the second ridig of the residue Ca-C-N */
              /* here Ca-C are in the same res. and num. consecutively but
                 N is in next residue and non-consecutive */
              i=*(unsigned int *)GetVectorElement(l,&(bw->links));
              while ((!found)&&(i!=NO_UINT))
                {
                  j=GetFirstNeighbour(i,&fix,&it,bw->m);
                  while ((!found)&&(j!=NO_UINT))
                    {
                      found=((i>0)&&
                             (GetAtomicNumber(i,bw->m)==6)&&   /*C */
                             (GetAtomicNumber(i-1,bw->m)==6)&& /*Ca*/
                             (GetAtomicNumber(j,bw->m)==7)&&   /*N */
                             (GetAtomResidue(i,bw->m)==GetAtomResidue(i-1,bw->m))&&
                             (GetAtomResidue(i,bw->m)+1==GetAtomResidue(j,bw->m))&&
                             (HasBond(i,i-1,bw->m))&&
                             (HasBond(i,j,bw->m)));
                      if (!found)
                        j=GetNextNeighbour(i,&fix,it,bw->m);
                    }
                  DeleteBondIterator(it);
                  if (!found)
                    i=bw->linkList[i];
                }
              if (found)
                {
                  /* i = Ca */
                  /* j = N */
                  k=i-1; /* C*/
                }
            }
        }
 
      /* if the previous strategy did not work just pick any 3 atoms 
         in the link */
      if ((i==NO_UINT)||(j==NO_UINT)||(k==NO_UINT))
        {
          i=*(unsigned int *)GetVectorElement(l,&(bw->links));
          while((i!=NO_UINT)&&(bw->nbAtom[i]<2))
            i=bw->linkList[i];
 
          if (i==NO_UINT)
            Error("A link with no valid atom to define a reference frame");
 
          /* Note that 'j' and 'k' are not necessarily in the same link (=rigid
             group of atoms) as atom 'i'. However, the bond between them define
             a rigid angle and, thus, a fixed plane with respect to the link. */
 
          /* We first try to avoid using isolated atoms as references */
          j=GetFirstNeighbour(i,&fix,&it,bw->m);
          if (j==NO_UINT)
            Error("Inconsistency in BioWorld (Atoms2Transforms)");
          while ((j!=NO_UINT)&&(bw->nbAtom[j]<2))
            j=GetNextNeighbour(i,&fix,it,bw->m);
          if (j!=NO_UINT)
            {
              k=GetNextNeighbour(i,&fix,it,bw->m);
              while ((k!=NO_UINT)&&(bw->nbAtom[k]<2))
                k=GetNextNeighbour(i,&fix,it,bw->m);
            }
          DeleteBondIterator(it);
 
          /* If not possible just use the first two atoms */
          if ((j==NO_UINT)||(k==NO_UINT))
            {
              j=GetFirstNeighbour(i,&fix,&it,bw->m);
              k=GetNextNeighbour(i,&fix,it,bw->m);
              if (k==NO_UINT)
                Error("Inconsistency in BioWorld (Atoms2Transforms)");
              DeleteBondIterator(it);
            }
        }
 
      p1=&(atoms[3*i]);
      p2=&(atoms[3*j]);
      p3=&(atoms[3*k]);
 
      DifferenceVector(3,p2,p1,x);
      Normalize(3,x);
 
      DifferenceVector(3,p3,p1,y);
      Normalize(3,y);
 
      CrossProduct(x,y,z);
      Normalize(3,z);
 
      CrossProduct(z,x,y);
      Normalize(3,y); /* just for numerical accuracy */
      
      /*
      epsilon=GetParameter(CT_EPSILON,p);
 
      DifferenceVector(3,p2,p1,v1);
      Normalize(3,v1);
 
      DifferenceVector(3,p3,p1,v2);
      Normalize(3,v2);
 
      memcpy(x,v1,3*sizeof(double));
 
      c=DotProduct(v1,v2);
      if (fabs(1-fabs(c))<epsilon)
        Error("Aligned bonds");
      SumVectorScale(3,v2,-c,v1,y);
      ScaleVector(1.0/sqrt(1-c*c),3,y);
 
      CrossProduct(x,y,z);
      */
 
      HTransformFromVectors(x,y,z,p1,&(t[l]));
 
#if (0)
      fprintf(stderr,"Link %u: [%u %u %u]\n",l,i,j,k);
      if (l==0)
        HTransformPrint(stderr,&(t[l]));
#endif
    }
}
 
void InitWorldFromMolecule(Tparameters *p,double **conformation,
                           unsigned int maxAtomsLink,TBioWorld *bw)
{
  unsigned int rep,i,j,m,n;
  double *x,*y,*z;
  boolean fix,simple;
  Tpolyhedron sphere,cylinder,segments;  
  Tlink link;
  Tjoint joint;
  unsigned int k,l,nal;
  Tcolor defaultColor,carbon,sulphur,hydrogen,black,oxygen,nitrogen,red,green,blue,*atomColor;
  char name[100];
  double **jointPoint;
  double vdwRatio; /* ratio of Van der Waals radius used */
  double radius,*atomPos,endPoint[3];
  TBondIterator *it;
  THTransform *l2g;
 
  for(i=0;i<bw->na;i++)
    {
      if (bw->linkID[i]==NO_UINT)
        Error("Unassigned atom to link in InitWorldFromMolecule (this atom can not be correctly moved)");
    }
 
  /* Get the transform to global coordinates for each link. */
  NEW(l2g,bw->nl,THTransform);
  Atoms2Transforms(p,bw->pos,l2g,bw);
 
  /* Compute the global2local (inverse of local2global) */
  NEW(bw->g2l,bw->nl,THTransform);
  for(i=0;i<bw->nl;i++)
    HTransformInverse(&(l2g[i]),&(bw->g2l[i]));
 
  /* Use the transforms to compute the local coordinates of each atom */
  NEW(bw->localPos,bw->na*3,double);
  for(i=0,l=0;i<bw->na;i++,l+=3)
    {
      if (bw->linkID[i]!=NO_UINT) /* Only for actually used atoms */
        HTransformApply(&(bw->pos[l]),&(bw->localPos[l]),&(bw->g2l[bw->linkID[i]]));
    }
 
  /*Generate an empty world*/
  InitWorld(&(bw->w)); 
 
  /* Add the links to the world */
  NewColor(0.75,0.75,0.75,&defaultColor);
  NewColor(0.25,0.25,0.25,&carbon);
  NewColor(0.6,0.6,0.2,&sulphur);
  NewColor(1,1,1,&hydrogen);
  NewColor(1,0,0,&oxygen);
  NewColor(0,0,1,&nitrogen);
  NewColor(1,0,0,&red);
  NewColor(0,1,0,&green);
  NewColor(0,0,1,&blue);
  NewColor(0,0,0,&black);
  vdwRatio=GetParameter(CT_VDW_RATIO,p);
 
  for(i=0;i<bw->nl;i++)
    {
      /* Initialize the link */
      sprintf(name,"link_%u",i);
      InitLink(name,0.0,NULL,NULL,&link);
 
      /* Define a sphere for each atom in the link */
      /* Count the num. atoms in the link.  */
      k=*(unsigned int *)GetVectorElement(i,&(bw->links));
      nal=0; /* number atoms link */
      while (k!=NO_UINT)
        {
          nal++;
          k=bw->linkList[k];
        }
      /* If we have many atoms we use a simple representation */
      simple=((maxAtomsLink!=NO_UINT)&&(nal>=maxAtomsLink));
 
      if (simple)
        {
          n=0;
          m=100;
          NEW(x,m,double);
          NEW(y,m,double);
          NEW(z,m,double);
        }
 
      /* first atom in the link */
      k=*(unsigned int *)GetVectorElement(i,&(bw->links));      
      do{
        /* Only consider atoms in a range +/-10 atoms around the cut
           box, if any. */
        if ((!bw->cut)||(PointInBox(NULL,3,&(bw->pos[3*k]),GetBoxDiagonal(NULL,&(bw->cutB))/2,&(bw->cutB))))
          {
            atomPos=&(bw->localPos[3*k]);
 
            radius=vdwRatio*VdWRadius(k,bw->m);
 
            switch(GetAtomicNumber(k,bw->m))
              {
              case 1:
                atomColor=&hydrogen;
                break;
              case 6:
                atomColor=&carbon;
                break;
              case 7:
                atomColor=&nitrogen;
                break;
              case 8:
                atomColor=&oxygen;
                break;
              case 16:
                atomColor=&sulphur;
                break;
              default:
                atomColor=&defaultColor;
              }
            if (simple)
              NewSphere(radius,atomPos,atomColor,0,HIDDEN_SHAPE,&sphere);
            else
              NewSphere(radius,atomPos,atomColor,0,NORMAL_SHAPE,&sphere);
            AddBody2Link(&sphere,&link);
            DeletePolyhedron(&sphere);
 
            /* A cylinder/line for each pair of bonded atoms.  */
            j=GetFirstNeighbour(k,&fix,&it,bw->m);
            while(j!=NO_UINT)
              {     
                if (simple)
                  {
                    if ((k<j)||(bw->linkID[j]!=bw->linkID[k]))
                      {
                        /* the end point might be in another link and we
                           need its coordinates in this link */
                        HTransformApply(&(bw->pos[3*j]),endPoint,&(bw->g2l[i]));
                    
                        if (n>=m-1)
                          {
                            MEM_DUP(x,m,double);
                            MEM_EXPAND(y,m,double);
                            MEM_EXPAND(z,m,double);
                          }
                        x[n]=atomPos[0];
                        y[n]=atomPos[1];
                        z[n]=atomPos[2];
                        n++;
                        x[n]=endPoint[0];
                        y[n]=endPoint[1];
                        z[n]=endPoint[2];
                        n++;
                      }
                  }
                else
                  {
                    /* the end point might be in another link and we
                       need its coordinates in this link */
                    HTransformApply(&(bw->pos[3*j]),endPoint,&(bw->g2l[i]));
                    DifferenceVector(3,endPoint,atomPos,endPoint);
                    SumVectorScale(3,atomPos,0.5,endPoint,endPoint);
 
                    NewCylinder(0.15,atomPos,endPoint,atomColor,0,DECOR_SHAPE,&cylinder);
                    AddBody2Link(&cylinder,&link);
                    DeletePolyhedron(&cylinder);
                  }
                j=GetNextNeighbour(k,&fix,it,bw->m);
              }
            DeleteBondIterator(it);
          }
 
        /* Go for next atom */
        k=bw->linkList[k];
      } while(k!=NO_UINT);
      
      if (simple)
        {
          switch(i%4)
            {
            case 0:
              NewSegments(n,x,y,z,&blue,&segments);
              break;
            case 1:
              NewSegments(n,x,y,z,&green,&segments);
              break;
            case 2:
              NewSegments(n,x,y,z,&red,&segments);
              break;
            case 3:
              NewSegments(n,x,y,z,&black,&segments);
              break;
            }
          AddBody2Link(&segments,&link);
          DeletePolyhedron(&segments);
          free(x);
          free(y);
          free(z);
        }
 
      AddLink2World(&link,FALSE,&(bw->w));
      DeleteLink(&link);
    }
  DeleteColor(&defaultColor);
  DeleteColor(&carbon);
  DeleteColor(&hydrogen);
  DeleteColor(&sulphur);
  DeleteColor(&black);
 
  /* Add the joints to the world */
  NEW(jointPoint,4,double*);
  for(i=0;i<4;i++)
    NEW(jointPoint[i],3,double);
 
  rep=(unsigned int)(GetParameter(CT_REPRESENTATION,p));
 
  for(i=0;i<bw->nj;i++)
    {
      k=*(unsigned int *)GetVectorElement(i,&(bw->joint1));
      l=*(unsigned int *)GetVectorElement(i,&(bw->joint2));
 
      HTransformApply(&(bw->pos[3*k]),jointPoint[0],
                      &(bw->g2l[bw->linkID[k]]));
      HTransformApply(&(bw->pos[3*l]),jointPoint[1],
                      &(bw->g2l[bw->linkID[k]]));
 
      HTransformApply(&(bw->pos[3*k]),jointPoint[2],
                      &(bw->g2l[bw->linkID[l]]));
      HTransformApply(&(bw->pos[3*l]),jointPoint[3],
                      &(bw->g2l[bw->linkID[l]]));
 
      NewRevoluteJoint(i,rep,
                       bw->linkID[k],GetWorldLink(bw->linkID[k],&(bw->w)),
                       bw->linkID[l],GetWorldLink(bw->linkID[l],&(bw->w)),
                       jointPoint,FALSE,FALSE,NULL,NULL,FALSE,0,NULL,
                       INF,INF,INF,1.0,0.0,0.0,
                       &joint);
 
      AddJoint2World(&joint,&(bw->w));
      DeleteJoint(&joint);
    }
 
  /* Release temporal information used in the world definition. */
  for(i=0;i<4;i++)
    free(jointPoint[i]);
  free(jointPoint);
 
  /* Post-process the world */
  if (bw->nl>0)
    {
      /* Check all collisions (between atoms in different rigids/links) */
      CheckAllCollisions(0,0,&(bw->w));
      /* Generate the kinematic equations */
      GenerateWorldEquations(p,NULL,NULL,&(bw->w)); /* NULL,NULL -> no user-provided equations */
    }
 
  /* Now that the mechanism is alraedy defined, the local2global 
     transforms can be used to deduce the conformation in
     internal coordinates*/
  GetSolutionPointFromLinkTransforms(p,l2g,NULL,conformation,&(bw->w));
 
  /* Release the local 2 global transforms */
  for(i=0;i<bw->nl;i++)
    HTransformDelete(&(l2g[i]));
  free(l2g);
}
 
/********************************************************************/
/********************************************************************/
 
boolean InitBioWorld(Tparameters *p,char *filename,unsigned int maxAtomsLink,
                     double **conformation,TBioWorld *bw)
{
  
  unsigned int nr,*r;
  char ch;
  double *c;
  unsigned int nh,*h1,*h2;
  boolean *added;
 
  /* Read the molecule */      
  bw->m=ReadMolecule(filename);
  if (bw->m!=NULL)
    {
      fprintf(stderr,"Reading bio-info from             : %s\n",filename);
 
      /* Collect information about the molecule and eventually 
         print debug information about it  */
      GetMoleculeBasicInfo(bw);
 
      /* Atom positions */
      NEW(bw->pos,3*bw->na,double);
      GetAtomPositions(filename,bw->pos,bw);
      SetAtomCoordinates(bw->pos,bw->m);
 
      /* Detect the links and joints
         links=rigid groups of atoms
         joints=revolute joints along single bonds
      */
      ReadRigidsAndHinges(filename,&r,&nh,&h1,&h2,&added,bw);
      if ((r!=NULL)&&(h1!=NULL)&&(h1!=NULL)&&(added!=NULL))
        DetectLinksAndJointsFromRigidsAndHinges(r,nh,h1,h2,bw);
      else
        {
          ReadResidueList(filename,&nr,&ch,&r);
          if (r!=NULL)
            {
              DetectLinksAndJointsFromResidues(nr,ch,r,bw);
              free(r);
            }
          else
            DetectLinksAndJoints(bw);
        }
 
      /* Define the world from the molecular information defined so far */
      InitWorldFromMolecule(p,conformation,maxAtomsLink,bw);
 
      //AdjustBioWorldGeometry(p,bw);
 
      /* Set the atom positions in accordance to the new reference frames 
         just defined */
      BioWordConformationFromAtomPositions(p,bw->pos,&c,bw);
      BioWordSetAtomPositionsFromConformation(p,FALSE,c,bw);
      free(c);
 
      if ((r!=NULL)&&(h1!=NULL)&&(h1!=NULL)&&(added!=NULL))
        {
          unsigned int i;
       
          /* Remove the artificially created bonds, if any. */
          for (i=0;i<nh;i++)
            {
              if (added[i])
                {
                  RemoveBond(h1[i],h2[i],bw->m);
                  bw->nbAtom[h1[i]]--;
                  bw->nbAtom[h2[i]]--;
                  bw->nb-=2;
                }
            }
          free(r);
          free(h1);
          free(h2);
          free(added);
        }
      return(TRUE);
    }
  else
    return(FALSE);
}
 
void AdjustBioWorldGeometry(Tparameters *p,TBioWorld *bw)
{
  TCuikSystem c;
  Tvariable var;
  Tequation eq,eq2;
  Tmonomial m,m2;
  double *s;
  char *vname;
  unsigned int i,j,l,n,nv,k;
  boolean fix;
  Tinterval range;
  unsigned int vID[3],vID2[3],lID;
  unsigned int an1,an2,an3;
  TBondIterator *it,*it2;
  double v1[3],v2[3];
  double sgn;
 
  InitCuikSystem(&c);
 
  nv=bw->na+bw->nb+bw->nba;
  NEW(s,nv,double);
  k=0;
 
  /* x,y,z for each atom */
  NEW(vname,100,char);
  InitMonomial(&m);
  InitMonomial(&m2);
  
  for(i=0;i<bw->na;i++)
    {
      for(j=0;j<3;j++)
        {
          /* The ct value from the bio-info (initial approx.
             to the solution) */
          s[k]=bw->pos[k];
 
          /* x,y,z position for each atom */
          sprintf(vname,"p_%u_%s",i,(j==0?"x":(j==1?"y":"z")));
 
          /* add the new variable to the system */
          NewVariable(SYSTEM_VAR,vname,&var);
          //NewInterval(s[k]-0.1,s[k]+0.1,&range);
          NewInterval(-20,20,&range);
          SetVariableInterval(&range,&var);
          lID=AddVariable2CS(&var,&c);
          DeleteVariable(&var);
 
          /* fix first atom */
          if (i==0)
            {
              InitEquation(&eq);
              SetEquationType(SYSTEM_EQ,&eq);
              SetEquationCmp(EQU,&eq);
              //SetEquationValue(s[k],&eq);
              SetEquationValue(0,&eq);
              
              AddVariable2Monomial(NFUN,lID,1,&m);
              AddMonomial(&m,&eq);
              ResetMonomial(&m);
 
              AddEquation2CS(p,&eq,&c);
              DeleteEquation(&eq);
            }
          k++;
        }
    }  
 
  /* vector for each pair of bonded atoms */
  for(i=0;i<bw->na;i++)
    {
      l=GetFirstNeighbour(i,&fix,&it,bw->m);
      while(l!=NO_UINT)
        {
          if (l>i)
            {
              for(j=0;j<3;j++)
                {
                  /* The ct value from the atom positions */
                  s[k]=bw->pos[3*l+j]-bw->pos[3*i+j];
 
                  /* v_i_l = p_l-p_i */
                  sprintf(vname,"v_%u_%u_%s",i,l,(j==0?"x":(j==1?"y":"z")));
 
                  /* Add the new variable v_i_l to the system */
                  NewVariable(DUMMY_VAR,vname,&var);
                  //NewInterval(s[k]-0.2,s[k]+0.2,&range);
                  NewInterval(-20,20,&range);
                  SetVariableInterval(&range,&var);
                  vID[j]=AddVariable2CS(&var,&c);
                  DeleteVariable(&var);
 
                  /* Initialize the equation */
                  InitEquation(&eq);
                  SetEquationType(DUMMY_EQ,&eq);
                  SetEquationCmp(EQU,&eq);
                  SetEquationValue(0,&eq);
 
                  /* p_l */
                  AddVariable2Monomial(NFUN,3*l+j,1,&m);
                  AddMonomial(&m,&eq);
                  ResetMonomial(&m);
 
                  /* -p_i */
                  AddCt2Monomial(-1.0,&m);
                  AddVariable2Monomial(NFUN,3*i+j,1,&m);
                  AddMonomial(&m,&eq);
                  ResetMonomial(&m);
 
                  /* -v_i_l */
                  AddCt2Monomial(-1.0,&m);
                  AddVariable2Monomial(NFUN,vID[j],1,&m);
                  AddMonomial(&m,&eq);
                  ResetMonomial(&m);
                  
                  AddEquation2CS(p,&eq,&c);
                  DeleteEquation(&eq);
 
                  k++;
                }
 
              /* The norm of v_i_l must the the same for all bonds
                 of this type (type given by the atom types) */
              GenerateNormEquation(vID[0],vID[1],vID[2],0.0,&eq);
 
              an1=GetAtomicNumber(i,bw->m);
              an2=GetAtomicNumber(l,bw->m);
              if (an1<an2)
                sprintf(vname,"bl_%u_%u",an1,an2);
              else
                sprintf(vname,"bl_%u_%u",an2,an1);
              lID=GetCSVariableID(vname,&c);
              if (lID==NO_UINT)
                {
                  /* and define the initial estimation from the atom pos */
                  s[k]=Distance(3,&(bw->pos[3*i]),&(bw->pos[3*l]));
                  s[k]*=s[k];
 
                  /* First bond of this type found -> add the new variable */
                  NewVariable(DUMMY_VAR,vname,&var);
                  //NewInterval(s[k]-0.1,s[k]+0.1,&range);
                  NewInterval(-400,400,&range);
                  SetVariableInterval(&range,&var);
                  lID=AddVariable2CS(&var,&c);
                  DeleteVariable(&var);
 
                  InitEquation(&eq2);
                  SetEquationType(SYSTEM_EQ,&eq2);
                  SetEquationCmp(EQU,&eq2);
                  SetEquationValue(s[k],&eq2);
                  
                  AddVariable2Monomial(NFUN,lID,1,&m2);
                  AddMonomial(&m2,&eq2);
                  ResetMonomial(&m2);
                  
                  AddEquation2CS(p,&eq2,&c);
                  DeleteEquation(&eq2);
 
                  k++;
                }
 
              AddCt2Monomial(-1.0,&m);
              AddVariable2Monomial(NFUN,lID,1,&m);
              AddMonomial(&m,&eq);
              ResetMonomial(&m);
              
              AddEquation2CS(p,&eq,&c);
              DeleteEquation(&eq);
            }
          l=GetNextNeighbour(i,&fix,it,bw->m);
        }
      DeleteBondIterator(it);
    }
 
  /* angle between for each triplet of bonded atoms.
     In particular we look for all angles with vertex at atom 'i'
     (avoiding repetitions). */
  for(i=0;i<bw->na;i++)
    {
      l=GetFirstNeighbour(i,&fix,&it,bw->m);
       while(l!=NO_UINT)
         {
           n=GetFirstNeighbour(i,&fix,&it2,bw->m);
           while(n!=NO_UINT)
             {
               if (l>n)
                 {
                   /* Equation v1*v2'-n1*n2*cos(alpha)=0 */
                   an1=GetAtomicNumber(i,bw->m);
                   an2=GetAtomicNumber(l,bw->m);
                   an3=GetAtomicNumber(n,bw->m);
 
                   /* v1*v2 */
                   sgn=1.0;
                   for(j=0;j<3;j++)
                     {
                       if (l>i)
                         sprintf(vname,"v_%u_%u_%s",i,l,(j==0?"x":(j==1?"y":"z")));
                       else
                         {
                           sprintf(vname,"v_%u_%u_%s",l,i,(j==0?"x":(j==1?"y":"z")));
                           if (j==0) sgn*=-1.0;
                         }
                       vID[j]=GetCSVariableID(vname,&c);
                       if (vID[j]==NO_UINT)
                         Error("Unknow atom difference when fixing an angle bond");
                       
                       if (n>i)
                         sprintf(vname,"v_%u_%u_%s",i,n,(j==0?"x":(j==1?"y":"z")));
                       else
                         {
                           sprintf(vname,"v_%u_%u_%s",n,i,(j==0?"x":(j==1?"y":"z")));
                           if (j==0) sgn*=-1.0;
                         }
                       vID2[j]=GetCSVariableID(vname,&c);
                       if (vID2[j]==NO_UINT)
                         Error("Unknow atom difference when fixing an angle bond");
                     }
                   
                   /* This initializes the equation */
                   GenerateDotProductEquation(vID[0],vID[1],vID[2],
                                              vID2[0],vID2[1],vID2[2],
                                              NO_UINT,0,&eq);            
 
                   if ((an1<an2)&&(an1<an3))
                     {
                       /* an1 smaller */
                       if (an2<an3)
                         sprintf(vname,"ba_%u_%u_%u",an1,an2,an3);
                       else
                         sprintf(vname,"ba_%u_%u_%u",an1,an3,an2);
                     }
                   else
                     {
                       /* an2 smaller */
                       if ((an2<an1)&&(an2<an3))
                         {
                           if (an1<an3)
                             sprintf(vname,"ba_%u_%u_%u",an2,an1,an3);
                           else
                             sprintf(vname,"ba_%u_%u_%u",an2,an3,an1);
                         }
                       else
                         {
                           /* an3 smaller */
                           if (an1<an2)
                             sprintf(vname,"ba_%u_%u_%u",an3,an1,an2);
                           else
                             sprintf(vname,"ba_%u_%u_%u",an3,an2,an1);
                         }
                     }
 
                   lID=GetCSVariableID(vname,&c);
                   if (lID==NO_UINT)
                     {
                       /* and define the initial estimation from the current atom positions */
                       DifferenceVector(3,&(bw->pos[3*l]),&(bw->pos[3*i]),v1);
                       DifferenceVector(3,&(bw->pos[3*n]),&(bw->pos[3*i]),v2);
                       s[k]=DotProduct(v1,v2);
 
                       /* First angle of this type found */
                       NewVariable(SYSTEM_VAR,vname,&var);
                       //NewInterval(s[k]-0.1,s[k]+0.1,&range);
                       NewInterval(-1,1,&range);
                       SetVariableInterval(&range,&var);
                       lID=AddVariable2CS(&var,&c);
                       DeleteVariable(&var);
 
                       InitEquation(&eq2);
                       SetEquationType(DUMMY_EQ,&eq2);
                       SetEquationCmp(EQU,&eq2);
                       SetEquationValue(s[k],&eq2);
                       
                       AddVariable2Monomial(NFUN,lID,1,&m2);
                       AddMonomial(&m2,&eq2);
                       ResetMonomial(&m2);
                       
                       AddEquation2CS(p,&eq2,&c);
                       DeleteEquation(&eq2);
 
                       k++;
                     }
 
                   AddCt2Monomial(-sgn,&m);
                   AddVariable2Monomial(NFUN,lID,1,&m);
                   AddMonomial(&m,&eq);
                   ResetMonomial(&m);
                      
                   AddEquation2CS(p,&eq,&c);
                   DeleteEquation(&eq);
                 }
               n=GetNextNeighbour(i,&fix,it2,bw->m);
             }
           DeleteBondIterator(it2);
           l=GetNextNeighbour(i,&fix,it,bw->m);
         }
       DeleteBondIterator(it);
    }
  DeleteMonomial(&m);
  
  /* Print Cuiksystem?? */
  {
    FILE *fout;
    Tbox b;
    char **varNames;
    boolean *systemVars;
 
    fout=fopen("geometry.cuik","w");
    if (!fout)
      Error("Could not open the file to store the geometry equations.");
    PrintCuikSystem(p,fout,&c);
    fclose(fout);
 
    InitBoxFromPoint(k,s,&b);
    fout=fopen("geometry.sol","w");
    if (!fout)
      Error("Could not open the file to store the initial approx.");
    NEW(varNames,k,char*);
    GetCSVariableNames(varNames,&c);
    GetCSSystemVars(&systemVars,&c);
    PrintBoxSubset(fout,systemVars,varNames,&b);
    free(varNames);
    free(systemVars);
    fclose(fout);
    DeleteBox(&b);
  }
  /* CuikNewton on Cuiksystem? */
 
  free(s);
  free(vname);
  DeleteCuikSystem(&c);
}
 
Tworld *BioWorldWorld(TBioWorld *bw)
{
  return(&(bw->w));
}
 
unsigned int BioWorldNAtoms(TBioWorld *bw)
{
  return(bw->na);
}
 
unsigned int BioWorldConformationSize(TBioWorld *bw)
{
  return(GetWorldNumSystemVariables(&(bw->w)));
}
 
void BioWordGetAtomPositionsFromConformation(Tparameters *p,boolean simp,double *conformation,
                                             double *pos,TBioWorld *bw)
{
  THTransform *tl,*t;
  TLinkConf *def;
  unsigned int i,k;
  
  /* Compute the position of the atoms form the conformation */
  GetLinkTransformsFromSolutionPoint(p,simp,conformation,&tl,&def,&(bw->w));
  
  /* for all links */
  for(i=0;i<bw->nl;i++) 
    {
      /* Transform for this link */
      t=&(tl[i]);
      /* apply it for all atoms in this link */
      k=*(unsigned int *)GetVectorElement(i,&(bw->links));
      do{
        /* move the atom */
        HTransformApply(&(bw->localPos[3*k]),&(pos[3*k]),t);
 
        /* go for next atom in this link */
        k=bw->linkList[k];
 
      } while(k!=NO_UINT);
    }
 
  DeleteLinkTransforms(tl,def,&(bw->w));
}
 
void BioWordSetAtomPositionsFromConformation(Tparameters *p,boolean simp,double *conformation,
                                             TBioWorld *bw)
{
  BioWordGetAtomPositionsFromConformation(p,simp,conformation,bw->pos,bw);
 
  SetAtomCoordinates(bw->pos,bw->m);
}
 
double BioWorldRMSE(double *pos,TBioWorld *bw)
{
  double e;
  unsigned int i,n,k;
 
  e=0.0;
  n=0;
  for(i=0,k=0;i<bw->na;i++,k+=3)
    {
      /* atoms in link 0 do not move. When modelling protein loops
         link 0 can be quite large. */
      if (bw->linkID[i]!=0)
        {
          e+=Distance(3,&(pos[k]),&(bw->pos[k]));
          n++;
        }
    }
 
  return(sqrt(e/n));
}
 
 
unsigned int BioWordConformationFromAtomPositions(Tparameters *p,double *atoms,
                                                  double **conformation,TBioWorld *bw)
{
  THTransform *l2g;
  unsigned int i,nv;
  
  /* Get the transform to global coordinates for each link. */
  NEW(l2g,bw->nl,THTransform);
  Atoms2Transforms(p,atoms,l2g,bw);
 
  nv=GetSolutionPointFromLinkTransforms(p,l2g,NULL,conformation,&(bw->w));
 
  /* Release the local-2-global transforms */
  for(i=0;i<bw->nl;i++)
    HTransformDelete(&(l2g[i]));
  free(l2g);
 
  return(nv);
}
 
double BioWorldEnergy(Tparameters *p,boolean simp,double *conformation,void *bw)
{
 
  BioWordSetAtomPositionsFromConformation(p,simp,conformation,(TBioWorld *)bw);
  
  /* And compute the energy */
  return(ComputeEnergy(((TBioWorld *)bw)->m));
}
 
void SaveBioWorldBioInfo(Tparameters *p,char *fname,boolean simp,double *conformation,TBioWorld *bw)
{
  BioWordSetAtomPositionsFromConformation(p,simp,conformation,bw);
 
  /* and save in bio-format*/
  WriteMolecule(fname,bw->m);
}
 
void PrintBioWorld(Tparameters *p,char *fname,int argc,char **arg,TBioWorld *bw)
{
  PrintWorld(fname,argc,arg,&(bw->w));
}
 
void DeleteBioWorld(TBioWorld *bw)
{
  unsigned int i;
 
  DeleteWorld(&(bw->w));
  DeleteMolecule(bw->m);
 
  free(bw->localPos);
  free(bw->pos);
 
  free(bw->nbAtom);
 
  for(i=0;i<bw->nl;i++)
    HTransformDelete(&(bw->g2l[i]));
  free(bw->g2l);
 
  free(bw->linkList);
  DeleteVector((void *)&(bw->links));
  DeleteVector((void *)&(bw->joint1));
  DeleteVector((void *)&(bw->joint2));
  free(bw->linkID);
 
  if (bw->cut)
    DeleteBox(&(bw->cutB));
}