/**********************************************************************
pointgroup.cpp - Brute force symmetry analyzer.

 (C) 1996, 2003 S. Patchkovskii, Serguei.Patchkovskii@sympatico.ca
 Some portions Copyright (C) 2007 by Geoffrey R. Hutchison
     (Ported to C++, integrated with Open Babel)
 
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
 
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 version 2 of the License.
 
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/

#include <openbabel/babelconfig.h>

#include <openbabel/mol.h>
#include <openbabel/atom.h>
#include <openbabel/pointgroup.h>
#include <iostream>

#include <string>
#include <math.h>

#ifndef M_PI
#define M_PI 3.1415926535897932384626433832795028841971694
#endif

#define	DIMENSION 3
#define MAXPARAM  7

namespace OpenBabel {

  /*
   *  All specific structures should have corresponding elements in the
   *  same position generic structure does.
   *
   *  Planes are characterized by the surface normal direction
   *  (taken in the direction *from* the coordinate origin)
   *  and distance from the coordinate origin to the plane
   *  in the direction of the surface normal.
   *
   *  Inversion is characterized by location of the inversion center.
   *
   *  Rotation is characterized by a vector (distance+direction) from the origin
   *  to the rotation axis, axis direction and rotation order. Rotations
   *  are in the clockwise direction looking opposite to the direction
   *  of the axis. Note that this definition of the rotation axis
   *  is *not* unique, since an arbitrary multiple of the axis direction
   *  can be added to the position vector without changing actual operation.
   *
   *  Mirror rotation is defined by the same parameters as normal rotation,
   *  but the origin is now unambiguous since it defines the position of the
   *  plane associated with the axis.
   *
   */

  typedef struct {
    const char *  group_name ;        /* Canonical group name                        */
    const char *  symmetry_code ;     /* Group symmetry code                         */
    int     (*check)( void ) ;        /* Additional verification routine, not used  */
  } POINT_GROUP ;

  /*
   *    Point groups I know about
   */
  POINT_GROUP            PointGroups[]         = {
    {  "C1",    ""},
    {  "Cs",    "(sigma) "},
    {  "Ci",    "(i) "},
    {  "C2",    "(C2) "},
    {  "C3",    "(C3) "},
    {  "C4",    "(C4) (C2) "},
    {  "C5",    "(C5) "},
    {  "C6",    "(C6) (C3) (C2) "},
    {  "C7",    "(C7) "},
    {  "C8",    "(C8) (C4) (C2) "},
    {  "D2",    "3*(C2) "},
    {  "D3",    "(C3) 3*(C2) "},
    {  "D4",    "(C4) 5*(C2) "},
    {  "D5",    "(C5) 5*(C2) "},
    {  "D6",    "(C6) (C3) 7*(C2) "},
    {  "D7",    "(C7) 7*(C2) "},
    {  "D8",    "(C8) (C4) 9*(C2) "},
    {  "C2v",   "(C2) 2*(sigma) "},
    {  "C3v",   "(C3) 3*(sigma) "},
    {  "C4v",   "(C4) (C2) 4*(sigma) "},
    {  "C5v",   "(C5) 5*(sigma) "},
    {  "C6v",   "(C6) (C3) (C2) 6*(sigma) "},
    {  "C7v",   "(C7) 7*(sigma) "},
    {  "C8v",   "(C8) (C4) (C2) 8*(sigma) "},
    {  "C2h",   "(i) (C2) (sigma) "},
    {  "C3h",   "(C3) (S3) (sigma) "},
    {  "C4h",   "(i) (C4) (C2) (S4) (sigma) "},
    {  "C5h",   "(C5) (S5) (sigma) "},
    {  "C6h",   "(i) (C6) (C3) (C2) (S6) (S3) (sigma) "},
    {  "C7h",   "(C7) (S7) (sigma) "},
    {  "C8h",   "(i) (C8) (C4) (C2) (S8) (S4) (sigma) "},
    {  "D2h",   "(i) 3*(C2) 3*(sigma) "},
    {  "D3h",   "(C3) 3*(C2) (S3) 4*(sigma) "},
    {  "D4h",   "(i) (C4) 5*(C2) (S4) 5*(sigma) "},
    {  "D5h",   "(C5) 5*(C2) (S5) 6*(sigma) "},
    {  "D6h",   "(i) (C6) (C3) 7*(C2) (S6) (S3) 7*(sigma) "},
    {  "D7h",   "(C7) 7*(C2) (S7) 8*(sigma) "},
    {  "D8h",   "(i) (C8) (C4) 9*(C2) (S8) (S4) 9*(sigma) "},
    {  "D2d",   "3*(C2) (S4) 2*(sigma) "},
    {  "D3d",   "(i) (C3) 3*(C2) (S6) 3*(sigma) "},
    {  "D4d",   "(C4) 5*(C2) (S8) 4*(sigma) "},
    {  "D5d",   "(i) (C5) 5*(C2) (S10) 5*(sigma) "},
    {  "D6d",   "(C6) (C3) 7*(C2) (S12) (S4) 6*(sigma) "},
    {  "D7d",   "(i) (C7) 7*(C2) (S14) 7*(sigma) "},
    {  "D8d",   "(C8) (C4) 9*(C2) (S16) 8*(sigma) "},
    {  "S4",    "(C2) (S4) "},
    {  "S6",    "(i) (C3) (S6) "},
    {  "S8",    "(C4) (C2) (S8) "},
    {  "T",     "4*(C3) 3*(C2) "},
    {  "Th",    "(i) 4*(C3) 3*(C2) 4*(S6) 3*(sigma) "},
    {  "Td",    "4*(C3) 3*(C2) 3*(S4) 6*(sigma) "},
    {  "O",     "3*(C4) 4*(C3) 9*(C2) "},
    {  "Oh",    "(i) 3*(C4) 4*(C3) 9*(C2) 4*(S6) 3*(S4) 9*(sigma) "},
    {  "Cinfv", "(Cinf) (sigma) "},
    {  "Dinfh", "(i) (Cinf) (C2) 2*(sigma) "},
    {  "I",     "6*(C5) 10*(C3) 15*(C2) "},
    {  "Ih",    "(i) 6*(C5) 10*(C3) 15*(C2) 6*(S10) 10*(S6) 15*(sigma) "},
    {  "Kh",    "(i) (Cinf) (sigma) "},
  } ;
#define PointGroupsCount (sizeof(PointGroups)/sizeof(POINT_GROUP))

  class PointGroupPrivate
  {
  public:
    struct _SYMMETRY_ELEMENT_ {
      void    (*transform_atom)( struct _SYMMETRY_ELEMENT_ *el, OBAtom *from, OBAtom *to ) ;
      int *   transform ;     /*   Correspondence table for the transformation         */
      int     order ;         /*   Applying transformation this many times is identity */
      int     nparam ;        /*   4 for inversion and planes, 7 for axes              */
      double  maxdev ;        /*   Largest error associated with the element            */
      double  distance ;
      double  normal[ DIMENSION ] ;
      double  direction[ DIMENSION ] ;
    };
    
    typedef _SYMMETRY_ELEMENT_ SYMMETRY_ELEMENT;
        
    PointGroupPrivate()
    {
      ToleranceSame         = 1e-3;
      TolerancePrimary      = 1e-1;
      ToleranceFinal        = 1e-3;
      MaxOptStep            = 5e-1;
      MinOptStep            = 1e-7;
      GradientStep          = 1e-7;
      OptChangeThreshold    = 1e-10;
      DistanceFromCenter    = NULL;
      verbose               = 0;
      MaxOptCycles          = 500;
      OptChangeHits         = 5;
      MaxAxisOrder          = 20;
      PlanesCount           = 0;
      Planes                = NULL;
      MolecularPlane        = NULL;
      InversionCentersCount = 0;
      InversionCenters      = NULL;
      NormalAxesCount       = 0;
      NormalAxes            = NULL;
      ImproperAxesCount     = 0;
      ImproperAxes          = NULL;
      NormalAxesCounts      = NULL;
      ImproperAxesCounts    = NULL;
      BadOptimization       = 0;
      SymmetryCode          = "";
      PointGroupRejectionReason = NULL ;

      StatTotal             = 0 ;
      StatEarly             = 0 ;
      StatPairs             = 0 ;
      StatDups              = 0 ;
      StatOrder             = 0 ;
      StatOpt               = 0 ;
      StatAccept            = 0 ;
    }

    OBMol  *               _mol;
    double                 ToleranceSame         ;
    double                 TolerancePrimary      ;
    double                 ToleranceFinal        ;
    double                 MaxOptStep            ;
    double                 MinOptStep            ;
    double                 GradientStep          ;
    double                 OptChangeThreshold    ;
    double                 CenterOfSomething[ DIMENSION ];
    double *               DistanceFromCenter    ;
    int                    verbose               ;
    int                    MaxOptCycles          ;
    int                    OptChangeHits         ;
    int                    MaxAxisOrder          ;
    int                    PlanesCount           ;
    SYMMETRY_ELEMENT **    Planes                ;
    SYMMETRY_ELEMENT *     MolecularPlane        ;
    int                    InversionCentersCount ;
    SYMMETRY_ELEMENT **    InversionCenters      ;
    int                    NormalAxesCount       ;
    SYMMETRY_ELEMENT **    NormalAxes            ;
    int                    ImproperAxesCount     ;
    SYMMETRY_ELEMENT **    ImproperAxes          ;
    int *                  NormalAxesCounts      ;
    int *                  ImproperAxesCounts    ;
    int                    BadOptimization       ;
    const char *                 SymmetryCode          ;
    char *                 PointGroupRejectionReason;

    /*
     *    Statistics
     */
    long                   StatTotal        ;
    long                   StatEarly        ;
    long                   StatPairs        ;
    long                   StatDups         ;
    long                   StatOrder        ;
    long                   StatOpt          ;
    long                   StatAccept       ;
 
    bool equivalentAtoms(OBAtom &a1, OBAtom &a2)
    {
      if (a1.GetAtomicNum() != a2.GetAtomicNum())
        return false;
      if (a1.GetIsotope() != a2.GetIsotope())
        return false;
      if (a1.GetFormalCharge() != a2.GetFormalCharge())
        return false;
      if (a1.GetSpinMultiplicity() != a2.GetSpinMultiplicity())
        return false;
      
      return true;
    }
    
  int
  establish_pairs( SYMMETRY_ELEMENT *elem )
  {
    int               i, j, best_j ;
    char *            atom_used = (char *)calloc( _mol->NumAtoms(), 1 ) ;
    double            distance, best_distance ;
    OBAtom            symmetric;
    OBAtom            *atom;

    if( atom_used == NULL ){
      fprintf( stderr, "Out of memory for tagging array in establish_pairs()\n" ) ;
      exit( EXIT_FAILURE ) ;
    }
    for( i = 0 ; i < _mol->NumAtoms() ; i++ ){
      if( elem->transform[i] >= _mol->NumAtoms() ){ /* No symmetric atom yet          */
        if( verbose > 2 ) printf( "        looking for a pair for %d\n", i ) ;
        elem->transform_atom( elem, _mol->GetAtom(i+1), &symmetric ) ;   // ATOM INDEX ISSUE
        if( verbose > 2 ) printf( "        new coordinates are: (%g,%g,%g)\n", 
                                  symmetric.x(), symmetric.y(), symmetric.z() ) ;
        best_j        = i ;
        best_distance = 2*TolerancePrimary ;/* Performance value we'll reject */
        for( j = 0 ; j < _mol->NumAtoms() ; j++ ){

          atom = _mol->GetAtom(j+1);
          // START here
          if( atom_used[j] || !equivalentAtoms(*atom, symmetric) )
            continue ;

          distance = symmetric.GetDistance(atom) ;
          if( verbose > 2 ) printf( "        distance to %d is %g\n", j, distance ) ;
          if( distance < best_distance ){
            best_j        = j ;
            best_distance = distance ;
          }
        }
        if( best_distance > TolerancePrimary ){ /* Too bad, there is no symmetric atom */
          if( verbose > 0 ) 
            printf( "        no pair for atom %d - best was %d with err = %g\n", i, best_j, best_distance ) ;
          free( atom_used ) ;
          return -1 ;
        }
        elem->transform[i] = best_j ;
        atom_used[best_j]  = 1 ;
        if( verbose > 1 ) printf( "        atom %d transforms to the atom %d, err = %g\n", i, best_j, best_distance ) ;
      }
    }
    free( atom_used ) ;
    return 0 ;
  }

  int
  check_transform_order( SYMMETRY_ELEMENT *elem )
  {
    int             i, j, k ;

    for( i = 0 ; i < _mol->NumAtoms() ; i++ ){
      if( elem->transform[i] == i )   /* Identity transform is Ok for any order */
        continue ;
      if( elem->transform_atom == rotate_reflect_atom ){
        j = elem->transform[i] ;
        if( elem->transform[j] == i )
          continue ; /* Second-order transform is Ok for improper axis */
      }
      for( j = elem->order - 1, k = elem->transform[i] ; j > 0 ; j--, k = elem->transform[k] ){
        if( k == i ){
          if( verbose > 0 ) printf( "        transform looped %d steps too early from atom %d\n", j, i ) ;
          return -1 ;
        }
      }
      if( k != i && elem->transform_atom == rotate_reflect_atom ){
        /* For improper axes, the complete loop may also take twice the order */
        for( j = elem->order ; j > 0 ; j--, k = elem->transform[k] ){
          if( k == i ){
            if( verbose > 0 ) printf( "        (improper) transform looped %d steps too early from atom %d\n", j, i ) ;
            return -1 ;
          }
        }
      }
      if( k != i ){
        if( verbose > 0 ) printf( "        transform failed to loop after %d steps from atom %d\n", elem->order, i ) ;
        return -1 ;
      }
    }
    return 0 ;
  }

  int
  same_transform( SYMMETRY_ELEMENT *a, SYMMETRY_ELEMENT *b )
  {
    int               i, j ;
    int               code ;

    if( ( a->order != b->order ) || ( a->nparam != b->nparam ) || ( a->transform_atom != b->transform_atom ) )
      return 0 ;
    for( i = 0, code = 1 ; i < _mol->NumAtoms() ; i++ ){
      if( a->transform[i] != b->transform[i] ){
        code = 0 ;
        break ;
      }
    }
    if( code == 0 && a->order > 2 ){  /* b can also be a reverse transformation for a */
      for( i = 0 ; i < _mol->NumAtoms() ; i++ ){
        j = a->transform[i] ;
        if( b->transform[j] != i )
          return 0 ;
      }
      return 1 ;
    }
    return code ;
  }

  SYMMETRY_ELEMENT *
  alloc_symmetry_element( void )
  {
    SYMMETRY_ELEMENT * elem = (SYMMETRY_ELEMENT *)calloc( 1, sizeof( SYMMETRY_ELEMENT ) ) ;
    int                i ;

    if( elem == NULL ){
      fprintf( stderr, "Out of memory allocating symmetry element\n" ) ;
      exit( EXIT_FAILURE ) ;
    }
    elem->transform = (int*)calloc( _mol->NumAtoms(), sizeof( int ) ) ;
    if( elem->transform == NULL ){
      fprintf( stderr, "Out of memory allocating transform table for symmetry element\n" ) ;
      exit( EXIT_FAILURE ) ;
    }
    for( i = 0 ; i < _mol->NumAtoms() ; i++ ){
      elem->transform[i] = _mol->NumAtoms() + 1 ; /* An impossible value */
    }
    return elem ;
  }

  void
  destroy_symmetry_element( SYMMETRY_ELEMENT *elem )
  {
    if( elem != NULL ){
      if( elem->transform != NULL )
        free( elem->transform ) ;
      free( elem ) ;
    }
  }

  int
  check_transform_quality( SYMMETRY_ELEMENT *elem )
  {
    int               i, j;
    OBAtom            symmetric ;
    double            r, max_r ;

    for( i = 0, max_r = 0 ; i < _mol->NumAtoms() ; i++ ){
      j = elem->transform[i] ;
      elem->transform_atom( elem, _mol->GetAtom(i+1), &symmetric ) ;

      r = symmetric.GetDistance(_mol->GetAtom(j+1));
      if( r > ToleranceFinal ){
        if( verbose > 0 ) printf( "        distance to symmetric atom (%g) is too big for %d\n", r, i ) ;
        return -1 ;
      }
      if( r > max_r ) max_r = r ;
    }
    elem->maxdev = max_r ;
    return 0 ;
  }

  double
  eval_optimization_target_function( SYMMETRY_ELEMENT *elem, int *finish )
  {
    int               i, j, k ;
    OBAtom            symmetric ;
    double            target, r, maxr ;

    if( elem->nparam >= 4 ){
      for( k = 0, r = 0 ; k < DIMENSION ; k++ ){
        r += elem->normal[k]*elem->normal[k] ;
      }
      r = sqrt( r ) ;
      if( r < ToleranceSame ){
        fprintf( stderr, "Normal collapced!\n" ) ;
        exit( EXIT_FAILURE ) ;
      }
      for( k = 0 ; k < DIMENSION ; k++ ){
        elem->normal[k] /= r ;
      }
      if( elem->distance < 0 ){
        elem->distance = -elem->distance ;
        for( k = 0 ; k < DIMENSION ; k++ ){
          elem->normal[k] = -elem->normal[k] ;
        }
      }
    }
    if( elem->nparam >= 7 ){
      for( k = 0, r = 0 ; k < DIMENSION ; k++ ){
        r += elem->direction[k]*elem->direction[k] ;
      }
      r = sqrt( r ) ;
      if( r < ToleranceSame ){
        fprintf( stderr, "Direction collapced!\n" ) ;
        exit( EXIT_FAILURE ) ;
      }
      for( k = 0 ; k < DIMENSION ; k++ ){
        elem->direction[k] /= r ;
      }
    }
    for( i = 0, target = maxr = 0 ; i < _mol->NumAtoms() ; i++ ){
      elem->transform_atom( elem, _mol->GetAtom(i+1), &symmetric ) ;
      j = elem->transform[i] ;
      r = symmetric.GetDistance(_mol->GetAtom(j+1));
      if( r > maxr ) maxr = r ;
      target += r ;
    }
    if( finish != NULL ){
      *finish = 0 ;
      if( maxr < ToleranceFinal )
        *finish = 1 ;
    }
    return target ;
  }

  void
  get_params( SYMMETRY_ELEMENT *elem, double values[] )
  {
    memcpy( values, &elem->distance, elem->nparam * sizeof( double ) ) ;
  }

  void
  set_params( SYMMETRY_ELEMENT *elem, double values[] )
  {
    memcpy( &elem->distance, values, elem->nparam * sizeof( double ) ) ;
  }

  void
  optimize_transformation_params( SYMMETRY_ELEMENT *elem )
  {
    double            values[ MAXPARAM ] ;
    double            grad  [ MAXPARAM ] ;
    double            force [ MAXPARAM ] ;
    double            step  [ MAXPARAM ] ;
    double            f, fold, fnew, fnew2, fdn, fup, snorm ;
    double            a, b, x ;
    int               vars  = elem->nparam ;
    int               cycle = 0 ;
    int               i, finish ;
    int               hits = 0 ;

    if( vars > MAXPARAM ){
      fprintf( stderr, "Catastrophe in optimize_transformation_params()!\n" ) ;
      exit( EXIT_FAILURE ) ;
    }
    f = 0 ;
    do {
      fold = f ;
      f    = eval_optimization_target_function( elem, &finish ) ;
      /* Evaluate function, gradient and diagonal force constants */
      if( verbose > 1 ) printf( "            function value = %g\n", f ) ;
      if( finish ){
        if( verbose > 1 ) printf( "        function value is small enough\n" ) ;
        break ;
      }
      if( cycle > 0 ){
        if( fabs( f-fold ) > OptChangeThreshold )
          hits = 0 ;
        else hits++ ;
        if( hits >= OptChangeHits ){
          if( verbose > 1 ) printf( "        no progress is made, stop optimization\n" ) ;
          break ;
        }
      }
      get_params( elem, values ) ;
      for( i = 0 ; i < vars ; i++ ){
        values[i] -= GradientStep ;
        set_params( elem, values ) ;
        fdn        = eval_optimization_target_function( elem, NULL ) ;
        values[i] += 2*GradientStep ;
        set_params( elem, values ) ;
        fup        = eval_optimization_target_function( elem, NULL ) ;
        values[i] -= GradientStep ;
        grad[i]    = ( fup - fdn ) / ( 2 * GradientStep ) ;
        force[i]   = ( fup + fdn - 2*f ) / ( GradientStep * GradientStep ) ;
        if( verbose > 1 ) printf( "        i = %d, grad = %12.6e, force = %12.6e\n", i, grad[i], force[i] ) ;
      }
      /* Do a quasy-Newton step */
      for( i = 0, snorm = 0 ; i < vars ; i++ ){
        if( force[i] <  0   ) force[i] = -force[i] ;
        if( force[i] < 1e-3 ) force[i] = 1e-3 ;
        if( force[i] > 1e3  ) force[i] = 1e3 ;
        step[i] = - grad[i]/force[i] ;
        snorm += step[i] * step[i] ;
      }
      snorm = sqrt( snorm ) ;
      if( snorm > MaxOptStep ){ /* Renormalize step */
        for( i = 0 ; i < vars ; i++ )
          step[i] *= MaxOptStep/snorm ;
        snorm = MaxOptStep ;
      }
      do {
        for( i = 0 ; i < vars ; i++ ){
          values[i] += step[i] ;
        }
        set_params( elem, values ) ;
        fnew = eval_optimization_target_function( elem, NULL ) ;
        if( fnew < f )
          break ;
        for( i = 0 ; i < vars ; i++ ){
          values[i] -= step[i] ;
          step  [i] /= 2 ;
        }
        set_params( elem, values ) ;
        snorm /= 2 ;
      } while( snorm > MinOptStep ) ;
      if( (snorm > MinOptStep) && (snorm < MaxOptStep / 2) ){  /* try to do quadratic interpolation */
        for( i = 0 ; i < vars ; i++ )
          values[i] += step[i] ;
        set_params( elem, values ) ;
        fnew2 = eval_optimization_target_function( elem, NULL ) ;
        if( verbose > 1 ) printf( "        interpolation base points: %g, %g, %g\n", f, fnew, fnew2 ) ;
        for( i = 0 ; i < vars ; i++ )
          values[i] -= 2*step[i] ;
        a     = ( 4*f - fnew2 - 3*fnew ) / 2 ;
        b     = ( f + fnew2 - 2*fnew ) / 2 ;
        if( verbose > 1 ) printf( "        linear interpolation coefficients %g, %g\n", a, b ) ;
        if( b > 0 ){
          x = -a/(2*b) ;
          if( x > 0.2 && x < 1.8 ){
            if( verbose > 1 ) printf( "        interpolated: %g\n", x ) ;
            for( i = 0 ; i < vars ; i++ )
              values[i] += x*step[i] ;
          }
          else b = 0 ;
        }
        if( b <= 0 ){
          if( fnew2 < fnew ){
            for( i = 0 ; i < vars ; i++ )
              values[i] += 2*step[i] ;
          }
          else {
            for( i = 0 ; i < vars ; i++ )
              values[i] += step[i] ;
          }
        }
        set_params( elem, values ) ;
      }
    } while( snorm > MinOptStep && ++cycle < MaxOptCycles ) ;
    f = eval_optimization_target_function( elem, NULL ) ;
    if( cycle >= MaxOptCycles ) BadOptimization = 1 ;
    if( verbose > 0 ) {
      if( cycle >= MaxOptCycles )
        printf( "        maximum number of optimization cycles made\n" ) ;
      printf( "        optimization completed after %d cycles with f = %g\n", cycle, f ) ;
    }
  }

  int
  refine_symmetry_element( SYMMETRY_ELEMENT *elem, int build_table )
  {
    int               i ;


    if( build_table && (establish_pairs( elem ) < 0) ){
      StatPairs++ ;
      if( verbose > 0 ) printf( "        no transformation correspondence table can be constructed\n" ) ;
      return -1 ;
    }
    for( i = 0 ; i < PlanesCount ; i++ ){
      if( same_transform( Planes[i], elem ) ){
        StatDups++ ;
        if( verbose > 0 ) printf( "        transformation is identical to plane %d\n", i ) ;
        return -1 ;
      }
    }
    for( i = 0 ; i < InversionCentersCount ; i++ ){
      if( same_transform( InversionCenters[i], elem ) ){
        StatDups++ ;
        if( verbose > 0 ) printf( "        transformation is identical to inversion center %d\n", i ) ;
        return -1 ;
      }
    }
    for( i = 0 ; i < NormalAxesCount ; i++ ){
      if( same_transform( NormalAxes[i], elem ) ){
        StatDups++ ;
        if( verbose > 0 ) printf( "        transformation is identical to normal axis %d\n", i ) ;
        return -1 ;
      }
    }
    for( i = 0 ; i < ImproperAxesCount ; i++ ){
      if( same_transform( ImproperAxes[i], elem ) ){
        StatDups++ ;
        if( verbose > 0 ) printf( "        transformation is identical to improper axis %d\n", i ) ;
        return -1 ;
      }
    }
    if( check_transform_order( elem ) < 0 ){
      StatOrder++ ;
      if( verbose > 0 ) printf( "        incorrect transformation order\n" ) ;
      return -1 ;
    }
    optimize_transformation_params( elem ) ;
    if( check_transform_quality( elem ) < 0 ){
      StatOpt++ ;
      if( verbose > 0 ) printf( "        refined transformation does not pass the numeric threshold\n" ) ;
      return -1 ;
    }
    StatAccept++ ;
    return 0 ;
  }

  /*
   *   Plane-specific functions
   */

  static void mirror_atom( SYMMETRY_ELEMENT *plane, OBAtom *from, OBAtom *to )
  {
    double             r = plane->distance;

    r -= from->x() * plane->normal[0];
    r -= from->y() * plane->normal[1];
    r -= from->z() * plane->normal[2];
    
    // copy the "type" of from into to
    to->SetAtomicNum(from->GetAtomicNum());
    to->SetIsotope(from->GetIsotope());
    to->SetFormalCharge(from->GetFormalCharge());
    to->SetSpinMultiplicity(from->GetSpinMultiplicity());

    to->SetVector(from->x() + 2*r*plane->normal[0],
                  from->y() + 2*r*plane->normal[1],
                  from->z() + 2*r*plane->normal[2]);
  }

  SYMMETRY_ELEMENT *
  init_mirror_plane( int i, int j )
  {
    SYMMETRY_ELEMENT * plane = alloc_symmetry_element() ;
    double             dx[ DIMENSION ], midpoint[ DIMENSION ], rab, r ;
    int                k ;

    if( verbose > 0 ) printf( "Trying mirror plane for atoms %d,%d\n", i, j ) ;
    StatTotal++ ;
    plane->transform_atom = mirror_atom;
    plane->order          = 2 ;
    plane->nparam         = 4 ;
    
    dx[0]       = _mol->GetAtom(i+1)->x() - _mol->GetAtom(j+1)->x();
    dx[1]       = _mol->GetAtom(i+1)->y() - _mol->GetAtom(j+1)->y();
    dx[2]       = _mol->GetAtom(i+1)->z() - _mol->GetAtom(j+1)->z();
    
    midpoint[0] = ( _mol->GetAtom(i+1)->x() + _mol->GetAtom(j+1)->x() ) / 2.0 ;
    midpoint[1] = ( _mol->GetAtom(i+1)->y() + _mol->GetAtom(j+1)->y() ) / 2.0 ;
    midpoint[2] = ( _mol->GetAtom(i+1)->z() + _mol->GetAtom(j+1)->z() ) / 2.0 ;

    rab        = _mol->GetAtom(i+1)->GetDistance(_mol->GetAtom(j+1));
    
    if( rab < ToleranceSame ){
      fprintf( stderr, "Atoms %d and %d coincide (r = %g)\n", i, j, rab ) ;
      exit( EXIT_FAILURE ) ;
    }
    for( k = 0, r = 0 ; k < DIMENSION ; k++ ){
      plane->normal[k] = dx[k]/rab ;
      r += midpoint[k]*plane->normal[k] ;
    }
    if( r < 0 ){  /* Reverce normal direction, distance is always positive! */
      r = -r ;
      for( k = 0 ; k < DIMENSION ; k++ ){
        plane->normal[k] = -plane->normal[k] ;
      }
    }
    plane->distance = r ;
    if( verbose > 0 ) printf( "    initial plane is at %g from the origin\n", r ) ;
    if( refine_symmetry_element( plane, 1 ) < 0 ){
      if( verbose > 0 ) printf( "    refinement failed for the plane\n" ) ;
      destroy_symmetry_element( plane ) ;
      return NULL ;
    }
    return plane ;
  }

  SYMMETRY_ELEMENT *
  init_ultimate_plane( void )
  {
    SYMMETRY_ELEMENT * plane = alloc_symmetry_element() ;
    double             d0[ DIMENSION ], d1[ DIMENSION ], d2[ DIMENSION ] ;
    double             p[ DIMENSION ] ;
    double             r, s0, s1, s2 ;
    double *           d ;
    int                i, j, k ;

    if( verbose > 0 ) printf( "Trying whole-molecule mirror plane\n" ) ;
    StatTotal++ ;
    plane->transform_atom = mirror_atom ;
    plane->order          = 1 ;
    plane->nparam         = 4 ;
    for( k = 0 ; k < DIMENSION ; k++ )
      d0[k] = d1[k] = d2[k] = 0 ;
    d0[0] = 1 ; d1[1] = 1 ; d2[2] = 1 ;
    for( i = 1 ; i < _mol->NumAtoms() ; i++ ){
      for( j = 0 ; j < i ; j++ ){
        p[0] = _mol->GetAtom(i+1)->x() - _mol->GetAtom(j+1)->x();
        p[1] = _mol->GetAtom(i+1)->y() - _mol->GetAtom(j+1)->y();
        p[2] = _mol->GetAtom(i+1)->z() - _mol->GetAtom(j+1)->z();
        
        r = sqrt(SQUARE(p[0]) + SQUARE(p[1]) + SQUARE(p[2])); // distance between atoms i and j
        
        for( k = 0, s0=s1=s2=0 ; k < DIMENSION ; k++ ){
          p[k] /= r ;
          s0   += p[k]*d0[k] ;
          s1   += p[k]*d1[k] ;
          s2   += p[k]*d2[k] ;
        }
        for( k = 0 ; k < DIMENSION ; k++ ){
          d0[k] -= s0*p[k] ;
          d1[k] -= s1*p[k] ;
          d2[k] -= s2*p[k] ;
        }
      }
    }
    for( k = 0, s0=s1=s2=0 ; k < DIMENSION ; k++ ){
      s0 += d0[k] ;
      s1 += d1[k] ;
      s2 += d2[k] ;
    }
    d = NULL ;
    if( s0 >= s1 && s0 >= s2 ) d = d0 ;
    if( s1 >= s0 && s1 >= s2 ) d = d1 ;
    if( s2 >= s0 && s2 >= s1 ) d = d2 ;
    if( d == NULL ){
      fprintf( stderr, "Catastrophe in init_ultimate_plane(): %g, %g and %g have no ordering!\n", s0, s1, s2 ) ;
      exit( EXIT_FAILURE ) ;
    }
    for( k = 0, r = 0 ; k < DIMENSION ; k++ )
      r += d[k]*d[k] ;
    r = sqrt(r) ;
    if( r > 0 ){
      for( k = 0 ; k < DIMENSION ; k++ )
        plane->normal[k] = d[k]/r ;
    }
    else {
      for( k = 1 ; k < DIMENSION ; k++ )
        plane->normal[k] = 0 ;
      plane->normal[0] = 1 ;
    }
    for( k = 0, r = 0 ; k < DIMENSION ; k++ )
      r += CenterOfSomething[k]*plane->normal[k] ;
    plane->distance = r ;
    for( k = 0 ; k < _mol->NumAtoms() ; k++ )
      plane->transform[k] = k ;
    if( refine_symmetry_element( plane, 0 ) < 0 ){
      if( verbose > 0 ) printf( "    refinement failed for the plane\n" ) ;
      destroy_symmetry_element( plane ) ;
      return NULL ;
    }
    return plane ;
  }
    
  /*
   *   Inversion-center specific functions
   */
  static void
  invert_atom( SYMMETRY_ELEMENT *center, OBAtom *from, OBAtom *to )
  {

    // copy the "type" of from into to
    to->SetAtomicNum(from->GetAtomicNum());
    to->SetIsotope(from->GetIsotope());
    to->SetFormalCharge(from->GetFormalCharge());
    to->SetSpinMultiplicity(from->GetSpinMultiplicity());

    to->SetVector(2*center->distance*center->normal[0] - from->x(),
                  2*center->distance*center->normal[1] - from->y(),
                  2*center->distance*center->normal[2] - from->z());
  }

  SYMMETRY_ELEMENT *
  init_inversion_center( void )
  {
    SYMMETRY_ELEMENT * center = alloc_symmetry_element() ;
    int                k ;
    double             r ;

    if( verbose > 0 ) printf( "Trying inversion center at the center of something\n" ) ;
    StatTotal++ ;
    center->transform_atom = invert_atom ;
    center->order          = 2 ;
    center->nparam         = 4 ;
    for( k = 0, r = 0 ; k < DIMENSION ; k++ )
      r += CenterOfSomething[k]*CenterOfSomething[k] ;
    r = sqrt(r) ;
    if( r > 0 ){
      for( k = 0 ; k < DIMENSION ; k++ )
        center->normal[k] = CenterOfSomething[k]/r ;
    }
    else {
      center->normal[0] = 1 ;
      for( k = 1 ; k < DIMENSION ; k++ )
        center->normal[k] = 0 ;
    }
    center->distance = r ;
    if( verbose > 0 ) printf( "    initial inversion center is at %g from the origin\n", r ) ;
    if( refine_symmetry_element( center, 1 ) < 0 ){
      if( verbose > 0 ) printf( "    refinement failed for the inversion center\n" ) ;
      destroy_symmetry_element( center ) ;
      return NULL ;
    }
    return center ;
  }

  /*
   *   Normal rotation axis-specific routines.
   */
  static void
  rotate_atom( SYMMETRY_ELEMENT *axis, OBAtom *from, OBAtom *to )
  {
    double             x[3], y[3], a[3], b[3], c[3] ;
    double             angle = axis->order ? 2*M_PI/axis->order : 1.0 ;
    double             a_sin = sin( angle ) ;
    double             a_cos = cos( angle ) ;
    double             dot ;
    int                i ;

    if( DIMENSION != 3 ){
      fprintf( stderr, "Catastrophe in rotate_atom!\n" ) ;
      exit( EXIT_FAILURE ) ;
    }

    x[0] = from->x() - axis->distance * axis->normal[0];
    x[1] = from->y() - axis->distance * axis->normal[1];
    x[2] = from->z() - axis->distance * axis->normal[2];

    for( i = 0, dot = 0 ; i < 3 ; i++ )
      dot += x[i] * axis->direction[i] ;
    for( i = 0 ; i < 3 ; i++ )
      a[i] = axis->direction[i] * dot ;
    for( i = 0 ; i < 3 ; i++ )
      b[i] = x[i] - a[i] ;
    c[0] = b[1]*axis->direction[2] - b[2]*axis->direction[1] ;
    c[1] = b[2]*axis->direction[0] - b[0]*axis->direction[2] ;
    c[2] = b[0]*axis->direction[1] - b[1]*axis->direction[0] ;
    for( i = 0 ; i < 3 ; i++ )
      y[i] = a[i] + b[i]*a_cos + c[i]*a_sin ;

    to->SetVector(y[0] + axis->distance * axis->normal[0],
                  y[1] + axis->distance * axis->normal[1],
                  y[2] + axis->distance * axis->normal[2]);

    // copy the "type" of from into to
    to->SetAtomicNum(from->GetAtomicNum());
    to->SetIsotope(from->GetIsotope());
    to->SetFormalCharge(from->GetFormalCharge());
    to->SetSpinMultiplicity(from->GetSpinMultiplicity());
  }

  SYMMETRY_ELEMENT *
  init_ultimate_axis(void)
  {
    SYMMETRY_ELEMENT * axis = alloc_symmetry_element() ;
    double             dir[ DIMENSION ], rel[ DIMENSION ] ;
    double             s ;
    int                i, k ;

    if( verbose > 0 ) printf( "Trying infinity axis\n" ) ;
    StatTotal++ ;
    axis->transform_atom = rotate_atom ;
    axis->order          = 0 ;
    axis->nparam         = 7 ;
    for( k = 0 ; k < DIMENSION ; k++ )
      dir[k] = 0 ;
    for( i = 0 ; i < _mol->NumAtoms() ; i++ ){

      rel[0] = _mol->GetAtom(i+1)->x() - CenterOfSomething[0];
      rel[1] = _mol->GetAtom(i+1)->z() - CenterOfSomething[1];
      rel[2] = _mol->GetAtom(i+1)->y() - CenterOfSomething[2];

      s = rel[0]*dir[0] + rel[1]*dir[1] + rel[2]*dir[2];

      if( s >= 0 )
        for( k = 0 ; k < DIMENSION ; k++ )
          dir[k] += rel[k] ;
      else for( k = 0 ; k < DIMENSION ; k++ )
             dir[k] -= rel[k] ;
    }
    for( k = 0, s = 0 ; k < DIMENSION ; k++ )
      s += SQUARE( dir[k] ) ;
    s = sqrt(s) ;
    if( s > 0 )
      for( k = 0 ; k < DIMENSION ; k++ )
        dir[k] /= s ;
    else dir[0] = 1 ;
    for( k = 0 ; k < DIMENSION ; k++ )
      axis->direction[k] = dir[k] ;
    for( k = 0, s = 0 ; k < DIMENSION ; k++ )
      s += SQUARE( CenterOfSomething[k] ) ;
    s = sqrt(s) ;
    if( s > 0 )
      for( k = 0 ; k < DIMENSION ; k++ )
        axis->normal[k] = CenterOfSomething[k]/s ;
    else {
      for( k = 1 ; k < DIMENSION ; k++ )
        axis->normal[k] = 0 ;
      axis->normal[0] = 1 ;
    }
    axis->distance = s ;
    for( k = 0 ; k < _mol->NumAtoms() ; k++ )
      axis->transform[k] = k ;
    if( refine_symmetry_element( axis, 0 ) < 0 ){
      if( verbose > 0 ) printf( "    refinement failed for the infinity axis\n" ) ;
      destroy_symmetry_element( axis ) ;
      return NULL ;
    }
    return axis ;
  }


  SYMMETRY_ELEMENT *
  init_c2_axis( int i, int j, const double support[ DIMENSION ] )
  {
    SYMMETRY_ELEMENT * axis ;
    int                k ;
    double             ris, rjs ;
    double             r, center[ DIMENSION ] ;

    if( verbose > 0 ) 
      printf( "Trying c2 axis for the pair (%d,%d) with the support (%g,%g,%g)\n", 
              i, j, support[0], support[1], support[2] ) ;
    StatTotal++ ;
    /* First, do a quick sanity check */

    vector3 supportVec(support[0], support[1], support[2]);
    ris = vector3(_mol->GetAtom(i+1)->GetVector() - supportVec).length();
    rjs = vector3(_mol->GetAtom(j+1)->GetVector() - supportVec).length();
    
    if( fabs( ris - rjs ) > TolerancePrimary ){
      StatEarly++ ;
      if( verbose > 0 ) printf( "    Support can't actually define a rotation axis\n" ) ;
      return NULL ;
    }
    axis                 = alloc_symmetry_element() ;
    axis->transform_atom = rotate_atom ;
    axis->order          = 2 ;
    axis->nparam         = 7 ;
    for( k = 0, r = 0 ; k < DIMENSION ; k++ )
      r += CenterOfSomething[k]*CenterOfSomething[k] ;
    r = sqrt(r) ;
    if( r > 0 ){
      for( k = 0 ; k < DIMENSION ; k++ )
        axis->normal[k] = CenterOfSomething[k]/r ;
    }
    else {
      axis->normal[0] = 1 ;
      for( k = 1 ; k < DIMENSION ; k++ )
        axis->normal[k] = 0 ;
    }
    axis->distance = r ;
    
    center[0] = ( _mol->GetAtom(i+1)->x() + _mol->GetAtom(j+1)->x() ) / 2 - support[0] ;
    center[1] = ( _mol->GetAtom(i+1)->y() + _mol->GetAtom(j+1)->y() ) / 2 - support[1] ;
    center[2] = ( _mol->GetAtom(i+1)->z() + _mol->GetAtom(j+1)->z() ) / 2 - support[2] ;
    r = sqrt(SQUARE(center[0]) + SQUARE(center[1]) + SQUARE(center[2]));
    
    if( r <= TolerancePrimary ){ /* c2 is underdefined, let's do something special */
      if( MolecularPlane != NULL ){
        if( verbose > 0 ) printf( "    c2 is underdefined, but there is a molecular plane\n" ) ;
        for( k = 0 ; k < DIMENSION ; k++ )
          axis->direction[k] = MolecularPlane->normal[k] ;
      }
      else {
        if( verbose > 0 ) printf( "    c2 is underdefined, trying random direction\n" ) ;
        
        center[0] = _mol->GetAtom(i+1)->x() - _mol->GetAtom(j+1)->x();
        center[1] = _mol->GetAtom(i+1)->y() - _mol->GetAtom(j+1)->y();
        center[2] = _mol->GetAtom(i+1)->z() - _mol->GetAtom(j+1)->z();

        if( fabs( center[2] ) + fabs( center[1] ) > ToleranceSame ){
          axis->direction[0] =  0 ;
          axis->direction[1] =  center[2] ;
          axis->direction[2] = -center[1] ;
        }
        else {
          axis->direction[0] = -center[2] ;
          axis->direction[1] =  0 ;
          axis->direction[2] =  center[0] ;
        }
        for( k = 0, r = 0 ; k < DIMENSION ; k++ )
          r += axis->direction[k] * axis->direction[k] ;
        r = sqrt(r) ;
        for( k = 0 ; k < DIMENSION ; k++ )
          axis->direction[k] /= r ;
      }
    }
    else { /* direction is Ok, renormalize it */
      for( k = 0 ; k < DIMENSION ; k++ )
        axis->direction[k] = center[k]/r ;
    }
    if( refine_symmetry_element( axis, 1 ) < 0 ){
      if( verbose > 0 ) printf( "    refinement failed for the c2 axis\n" ) ;
      destroy_symmetry_element( axis ) ;
      return NULL ;
    }
    return axis ;
  }

  SYMMETRY_ELEMENT *
  init_axis_parameters( double a[3], double b[3], double c[3] )
  {
    SYMMETRY_ELEMENT * axis ;
    int                i, order, sign ;
    double             ra, rb, rc, rab, rbc, rac, r ;
    double             angle ;

    ra = rb = rc = rab = rbc = rac = 0 ;
    for( i = 0 ; i < DIMENSION ; i++ ){
      ra  += a[i]*a[i] ;
      rb  += b[i]*b[i] ;
      rc  += c[i]*c[i] ;
    }
    ra = sqrt(ra) ; rb  = sqrt(rb) ; rc  = sqrt(rc) ;
    if( fabs( ra - rb ) > TolerancePrimary || fabs( ra - rc ) > TolerancePrimary || fabs( rb - rc ) > TolerancePrimary ){
      StatEarly++ ;
      if( verbose > 0 ) printf( "    points are not on a sphere\n" ) ;
      return NULL ;
    }
    for( i = 0 ; i < DIMENSION ; i++ ){
      rab += (a[i]-b[i])*(a[i]-b[i]) ;
      rac += (a[i]-c[i])*(a[i]-c[i]) ;
      rbc += (c[i]-b[i])*(c[i]-b[i]) ;
    }
    rab = sqrt(rab) ;
    rac = sqrt(rac) ;
    rbc = sqrt(rbc) ;
    if( fabs( rab - rbc ) > TolerancePrimary ){
      StatEarly++ ;
      if( verbose > 0 ) printf( "    points can't be rotation-equivalent\n" ) ;
      return NULL ;
    }
    if( rab <= ToleranceSame || rbc <= ToleranceSame || rac <= ToleranceSame ){
      StatEarly++ ;
      if( verbose > 0 ) printf( "    rotation is underdefined by these points\n" ) ;
      return NULL ;
    }
    rab   = (rab+rbc)/2 ;
    angle = M_PI - 2*asin( rac/(2*rab) ) ;
    if( verbose > 1 ) printf( "    rotation angle is %f\n", angle ) ;
    if( fabs(angle) <= M_PI/(MaxAxisOrder+1) ){
      StatEarly++ ;
      if( verbose > 0 ) printf( "    atoms are too close to a straight line\n" ) ;
      return NULL ;
    }
    order = floor( (2*M_PI)/angle + 0.5 ) ;
    if( order <= 2 || order > MaxAxisOrder ){
      StatEarly++ ;
      if( verbose > 0 ) printf( "    rotation axis order (%d) is not from 3 to %d\n", order, MaxAxisOrder ) ;
      return NULL ;
    }
    axis = alloc_symmetry_element() ;
    axis->order          = order ;
    axis->nparam         = 7 ;
    for( i = 0, r = 0 ; i < DIMENSION ; i++ )
      r += CenterOfSomething[i]*CenterOfSomething[i] ;
    r = sqrt(r) ;
    if( r > 0 ){
      for( i = 0 ; i < DIMENSION ; i++ )
        axis->normal[i] = CenterOfSomething[i]/r ;
    }
    else {
      axis->normal[0] = 1 ;
      for( i = 1 ; i < DIMENSION ; i++ )
        axis->normal[i] = 0 ;
    }
    axis->distance = r ;
    axis->direction[0] = (b[1]-a[1])*(c[2]-b[2]) - (b[2]-a[2])*(c[1]-b[1]) ;
    axis->direction[1] = (b[2]-a[2])*(c[0]-b[0]) - (b[0]-a[0])*(c[2]-b[2]) ;
    axis->direction[2] = (b[0]-a[0])*(c[1]-b[1]) - (b[1]-a[1])*(c[0]-b[0]) ;
    /*
     *  Arbitrarily select axis direction so that first non-zero component
     *  or the direction is positive.
     */
    sign = 0 ;
    if( axis->direction[0] <= 0 )
      if( axis->direction[0] < 0 )
        sign = 1 ;
      else if( axis->direction[1] <= 0 )
        if( axis->direction[1] < 0 )
          sign = 1 ;
        else if( axis->direction[2] < 0 )
          sign = 1 ;
    if( sign )
      for( i = 0 ; i < DIMENSION ; i++ )
        axis->direction[i] = -axis->direction[i] ;
    for( i = 0, r = 0 ; i < DIMENSION ; i++ )
      r += axis->direction[i]*axis->direction[i] ;
    r = sqrt(r) ;
    for( i = 0 ; i < DIMENSION ; i++ )
      axis->direction[i] /= r ;
    if( verbose > 1 ){
      printf( "    axis origin is at (%g,%g,%g)\n", 
              axis->normal[0]*axis->distance, axis->normal[1]*axis->distance, axis->normal[2]*axis->distance ) ;
      printf( "    axis is in the direction (%g,%g,%g)\n", axis->direction[0], axis->direction[1], axis->direction[2] ) ;
    }
    return axis ;
  }

  SYMMETRY_ELEMENT *
  init_higher_axis( int ia, int ib, int ic )
  {
    SYMMETRY_ELEMENT * axis ;
    double             a[ DIMENSION ], b[ DIMENSION ], c[ DIMENSION ] ;

    if( verbose > 0 ) printf( "Trying cn axis for the triplet (%d,%d,%d)\n", ia, ib, ic ) ;
    StatTotal++ ;
    /* Do a quick check of geometry validity */

    a[0] = _mol->GetAtom(ia+1)->x() - CenterOfSomething[0];
    a[1] = _mol->GetAtom(ia+1)->y() - CenterOfSomething[1];
    a[2] = _mol->GetAtom(ia+1)->z() - CenterOfSomething[2];

    b[0] = _mol->GetAtom(ib+1)->x() - CenterOfSomething[0];
    b[1] = _mol->GetAtom(ib+1)->y() - CenterOfSomething[1];
    b[2] = _mol->GetAtom(ib+1)->z() - CenterOfSomething[2];

    c[0] = _mol->GetAtom(ic+1)->x() - CenterOfSomething[0];
    c[1] = _mol->GetAtom(ic+1)->y() - CenterOfSomething[1];
    c[2] = _mol->GetAtom(ic+1)->z() - CenterOfSomething[2];

    if( ( axis = init_axis_parameters( a, b, c ) ) == NULL ){
      if( verbose > 0 ) printf( "    no coherrent axis is defined by the points\n" ) ;
      return NULL ;
    }
    axis->transform_atom = rotate_atom ;
    if( refine_symmetry_element( axis, 1 ) < 0 ){
      if( verbose > 0 ) printf( "    refinement failed for the c%d axis\n", axis->order ) ;
      destroy_symmetry_element( axis ) ;
      return NULL ;
    }
    return axis ;
  }

  /*
   *   Improper axes-specific routines.
   *   These are obtained by slight modifications of normal rotation
   *       routines.
   */
  static void
  rotate_reflect_atom( SYMMETRY_ELEMENT *axis, OBAtom *from, OBAtom *to )
  {
    double             x[3], y[3], a[3], b[3], c[3] ;
    double             angle = 2*M_PI/axis->order ;
    double             a_sin = sin( angle ) ;
    double             a_cos = cos( angle ) ;
    double             dot ;
    int                i ;

    if( DIMENSION != 3 ){
      fprintf( stderr, "Catastrophe in rotate_reflect_atom!\n" ) ;
      exit( EXIT_FAILURE ) ;
    }

    x[0] = from->x() - axis->distance * axis->normal[0];
    x[1] = from->y() - axis->distance * axis->normal[1];
    x[2] = from->z() - axis->distance * axis->normal[2];
    
    for( i = 0, dot = 0 ; i < 3 ; i++ )
      dot += x[i] * axis->direction[i] ;
    for( i = 0 ; i < 3 ; i++ )
      a[i] = axis->direction[i] * dot ;
    for( i = 0 ; i < 3 ; i++ )
      b[i] = x[i] - a[i] ;
    c[0] = b[1]*axis->direction[2] - b[2]*axis->direction[1] ;
    c[1] = b[2]*axis->direction[0] - b[0]*axis->direction[2] ;
    c[2] = b[0]*axis->direction[1] - b[1]*axis->direction[0] ;
    for( i = 0 ; i < 3 ; i++ )
      y[i] = -a[i] + b[i]*a_cos + c[i]*a_sin ;
    
    to->SetVector(y[0] + axis->distance * axis->normal[0],
                  y[1] + axis->distance * axis->normal[1],
                  y[2] + axis->distance * axis->normal[2]);

    // copy the "type" of from into to
    to->SetAtomicNum(from->GetAtomicNum());
    to->SetIsotope(from->GetIsotope());
    to->SetFormalCharge(from->GetFormalCharge());
    to->SetSpinMultiplicity(from->GetSpinMultiplicity());
  }

  SYMMETRY_ELEMENT *
  init_improper_axis( int ia, int ib, int ic )
  {
    SYMMETRY_ELEMENT * axis ;
    double             a[ DIMENSION ], b[ DIMENSION ], c[ DIMENSION ] ;
    double             centerpoint[ DIMENSION ] ;
    double             r ;
    int                i ;

    if( verbose > 0 ) printf( "Trying sn axis for the triplet (%d,%d,%d)\n", ia, ib, ic ) ;
    StatTotal++ ;
    /* First, reduce the problem to Cn case */
    a[0] = _mol->GetAtom(ia+1)->x() - CenterOfSomething[0];
    a[1] = _mol->GetAtom(ia+1)->y() - CenterOfSomething[1];
    a[2] = _mol->GetAtom(ia+1)->z() - CenterOfSomething[2];
    
    b[0] = _mol->GetAtom(ib+1)->x() - CenterOfSomething[0];
    b[1] = _mol->GetAtom(ib+1)->y() - CenterOfSomething[1];
    b[2] = _mol->GetAtom(ib+1)->z() - CenterOfSomething[2];
    
    c[0] = _mol->GetAtom(ic+1)->x() - CenterOfSomething[0];
    c[1] = _mol->GetAtom(ic+1)->y() - CenterOfSomething[1];
    c[2] = _mol->GetAtom(ic+1)->z() - CenterOfSomething[2];

    for( i = 0, r = 0 ; i < DIMENSION ; i++ ){
      centerpoint[i] = a[i] + c[i] + 2*b[i] ;
      r             += centerpoint[i]*centerpoint[i] ;
    }
    r = sqrt(r) ;
    if( r <= ToleranceSame ){
      StatEarly++ ;
      if( verbose > 0 ) printf( "    atoms can not define improper axis of the order more than 2\n" ) ;
      return NULL ;
    }
    for( i = 0 ; i < DIMENSION ; i++ )
      centerpoint[i] /= r ;
    for( i = 0, r = 0 ; i < DIMENSION ; i++ )
      r += centerpoint[i] * b[i] ;
    for( i = 0 ; i < DIMENSION ; i++ )
      b[i] = 2*r*centerpoint[i] - b[i] ;
    /* Do a quick check of geometry validity */
    if( ( axis = init_axis_parameters( a, b, c ) ) == NULL ){
      if( verbose > 0 ) printf( "    no coherrent improper axis is defined by the points\n" ) ;
      return NULL ;
    }
    axis->transform_atom = rotate_reflect_atom ;
    if( refine_symmetry_element( axis, 1 ) < 0 ){
      if( verbose > 0 ) printf( "    refinement failed for the s%d axis\n", axis->order ) ;
      destroy_symmetry_element( axis ) ;
      return NULL ;
    }
    return axis ;
  }

  /*
   *   Control routines
   */

  void
  find_center_of_something( void )
  {
    int                i, j ;
    double             coord_sum[ DIMENSION ] ;
    double             r ;
    OBAtom             *atom;

    for( j = 0 ; j < DIMENSION ; j++ )
      coord_sum[j] = 0 ;
    for( i = 0 ; i < _mol->NumAtoms() ; i++ ){
      atom = _mol->GetAtom(i+1);
      coord_sum[0] = atom->x() + atom->y() + atom->z();
    }
    for( j = 0 ; j < DIMENSION ; j++ )
      CenterOfSomething[j] = coord_sum[j]/_mol->NumAtoms() ;
    if( verbose > 0 )
      printf( "Center of something is at %15.10f, %15.10f, %15.10f\n", 
              CenterOfSomething[0], CenterOfSomething[1], CenterOfSomething[2] ) ;
    DistanceFromCenter = (double *) calloc( _mol->NumAtoms(), sizeof( double ) ) ;
    if( DistanceFromCenter == NULL ){
      fprintf( stderr, "Unable to allocate array for the distances\n" ) ;
      exit( EXIT_FAILURE ) ;
    }
    for( i = 0 ; i < _mol->NumAtoms() ; i++ ){
      atom = _mol->GetAtom(i+1);
      r = SQUARE(atom->x() - CenterOfSomething[0])
        + SQUARE(atom->y() - CenterOfSomething[1])
        + SQUARE(atom->z() - CenterOfSomething[2]);

      DistanceFromCenter[i] = r ;
    }
  }

  void
  find_planes(void)
  {
    int                i, j ;
    SYMMETRY_ELEMENT * plane ;

    plane = init_ultimate_plane() ;
    if( plane != NULL ){
      MolecularPlane = plane ;
      PlanesCount++ ;
      Planes = (SYMMETRY_ELEMENT **) realloc( Planes, sizeof( SYMMETRY_ELEMENT* ) * PlanesCount ) ;
      if( Planes == NULL ){
        perror( "Out of memory in find_planes" ) ;
        exit( EXIT_FAILURE ) ;
      }
      Planes[ PlanesCount - 1 ] = plane ;
    }
    for( i = 1 ; i < _mol->NumAtoms() ; i++ ){
      for( j = 0 ; j < i ; j++ ){
        if( !equivalentAtoms(*_mol->GetAtom(i+1), *_mol->GetAtom(j+1)) )
          continue ;
        if( ( plane = init_mirror_plane( i, j ) ) != NULL ){
          PlanesCount++ ;
          Planes = (SYMMETRY_ELEMENT **) realloc( Planes, sizeof( SYMMETRY_ELEMENT* ) * PlanesCount ) ;
          if( Planes == NULL ){
            perror( "Out of memory in find_planes" ) ;
            exit( EXIT_FAILURE ) ;
          }
          Planes[ PlanesCount - 1 ] = plane ;
        }
      }
    }
  }

  void
  find_inversion_centers(void)
  {
    SYMMETRY_ELEMENT * center ;

    if( ( center = init_inversion_center() ) != NULL ){
      InversionCenters = (SYMMETRY_ELEMENT **) calloc( 1, sizeof( SYMMETRY_ELEMENT* ) ) ;
      InversionCenters[0]   = center ;
      InversionCentersCount = 1 ;
    }
  }

  void
  find_infinity_axis(void)
  {
    SYMMETRY_ELEMENT * axis ;

    if( ( axis = init_ultimate_axis() ) != NULL ){
      NormalAxesCount++ ;
      NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ;
      if( NormalAxes == NULL ){
        perror( "Out of memory in find_infinity_axes()" ) ;
        exit( EXIT_FAILURE ) ;
      }
      NormalAxes[ NormalAxesCount - 1 ] = axis ;
    }
  }

  void
  find_c2_axes(void)
  {
    int                i, j, k, l;
    double             center[ DIMENSION ] ;
    double *           distances = (double*)calloc( _mol->NumAtoms(), sizeof( double ) ) ;
    double             r ;
    SYMMETRY_ELEMENT * axis ;
    OBAtom           *a1, *a2, *a3, *a4;

    if( distances == NULL ){
      fprintf( stderr, "Out of memory in find_c2_axes()\n" ) ;
      exit( EXIT_FAILURE ) ;
    }
    for( i = 1 ; i < _mol->NumAtoms() ; i++ ){
      for( j = 0 ; j < i ; j++ ){
        if( !equivalentAtoms(*_mol->GetAtom(i+1), *_mol->GetAtom(j+1)) )
          continue ;
        if( fabs( DistanceFromCenter[i] - DistanceFromCenter[j] ) > TolerancePrimary )
          continue ; /* A very cheap, but quite effective check */
        /*
         *   First, let's try to get it cheap and use CenterOfSomething
         */
        a1 = _mol->GetAtom(i+1);
        a2 = _mol->GetAtom(j+1);
        center[0] = (a1->x() + a2->x()) / 2.0;
        center[1] = (a1->y() + a2->z()) / 2.0;
        center[2] = (a1->z() + a2->y()) / 2.0;        
        
        r = (vector3(center[0], center[1], center[2]) 
            - vector3(CenterOfSomething[0], CenterOfSomething[1], CenterOfSomething[2])).length();
        
        if( r > 5*TolerancePrimary ){ /* It's Ok to use CenterOfSomething */
          if( ( axis = init_c2_axis( i, j, CenterOfSomething ) ) != NULL ){
            NormalAxesCount++ ;
            NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ;
            if( NormalAxes == NULL ){
              perror( "Out of memory in find_c2_axes" ) ;
              exit( EXIT_FAILURE ) ;
            }
            NormalAxes[ NormalAxesCount - 1 ] = axis ;
          }
          continue ;
        }
        /*
         *  Now, C2 axis can either pass through an atom, or through the
         *  middle of the other pair.
         */
        for( k = 0 ; k < _mol->NumAtoms() ; k++ ){
          if( ( axis = init_c2_axis( i, j, _mol->GetAtom(k+1)->GetVector().AsArray() ) ) != NULL ){
            NormalAxesCount++ ;
            NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ;
            if( NormalAxes == NULL ){
              perror( "Out of memory in find_c2_axes" ) ;
              exit( EXIT_FAILURE ) ;
            }
            NormalAxes[ NormalAxesCount - 1 ] = axis ;
          }
        }
        /*
         *  Prepare data for an additional pre-screening check
         */
        for( k = 0 ; k < _mol->NumAtoms() ; k++ ){
          r = SQUARE(_mol->GetAtom(k+1)->x() - center[0])
          + SQUARE(_mol->GetAtom(k+1)->y() - center[1])
          + SQUARE(_mol->GetAtom(k+1)->z() - center[2]);
          distances[k] = sqrt(r) ;
        }
        for( k = 0 ; k < _mol->NumAtoms() ; k++ ){
          a3 = _mol->GetAtom(k+1);
          for( l = 0 ; l < _mol->NumAtoms() ; l++ ){
            a4 = _mol->GetAtom(l+1);
            if( !equivalentAtoms(*a3, *a4) )
              continue ;
            if( fabs( DistanceFromCenter[k] - DistanceFromCenter[l] ) > TolerancePrimary ||
                fabs( distances[k] - distances[l] ) > TolerancePrimary )
              continue ; /* We really need this one to run reasonably fast! */

            center[0] = (a3->x() + a4->x()) / 2.0;
            center[1] = (a3->y() + a4->y()) / 2.0;
            center[2] = (a3->z() + a4->z()) / 2.0;
            
            if( ( axis = init_c2_axis( i, j, center ) ) != NULL ){
              NormalAxesCount++ ;
              NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ;
              if( NormalAxes == NULL ){
                perror( "Out of memory in find_c2_axes" ) ;
                exit( EXIT_FAILURE ) ;
              }
              NormalAxes[ NormalAxesCount - 1 ] = axis ;
            }
          }
        }
      }
    }
    free( distances ) ;
  }

  void
  find_higher_axes(void)
  {
    int                i, j, k ;
    SYMMETRY_ELEMENT * axis ;

    for( i = 0 ; i < _mol->NumAtoms() ; i++ ){
      for( j = i + 1 ; j < _mol->NumAtoms() ; j++ ){
        if( !equivalentAtoms(*_mol->GetAtom(i+1), *_mol->GetAtom(j+1)) )
          continue ;
        if( fabs( DistanceFromCenter[i] - DistanceFromCenter[j] ) > TolerancePrimary )
          continue ; /* A very cheap, but quite effective check */
        for( k = 0 ; k < _mol->NumAtoms() ; k++ ){
          if( !equivalentAtoms(*_mol->GetAtom(i+1), *_mol->GetAtom(k+1)) )
            continue ;
          if( ( fabs( DistanceFromCenter[i] - DistanceFromCenter[k] ) > TolerancePrimary ) ||
              ( fabs( DistanceFromCenter[j] - DistanceFromCenter[k] ) > TolerancePrimary ) )
            continue ;
          if( ( axis = init_higher_axis( i, j, k ) ) != NULL ){
            NormalAxesCount++ ;
            NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ;
            if( NormalAxes == NULL ){
              perror( "Out of memory in find_higher_axes" ) ;
              exit( EXIT_FAILURE ) ;
            }
            NormalAxes[ NormalAxesCount - 1 ] = axis ;
          }
        }
      }
    }
  }

  void
  find_improper_axes(void)
  {
    int                i, j, k ;
    SYMMETRY_ELEMENT * axis ;

    for( i = 0 ; i < _mol->NumAtoms() ; i++ ){
      for( j = i + 1 ; j < _mol->NumAtoms() ; j++ ){
        for( k = 0 ; k < _mol->NumAtoms() ; k++ ){
          if( ( axis = init_improper_axis( i, j, k ) ) != NULL ){
            ImproperAxesCount++ ;
            ImproperAxes = (SYMMETRY_ELEMENT **) realloc( ImproperAxes, sizeof( SYMMETRY_ELEMENT* ) * ImproperAxesCount ) ;
            if( ImproperAxes == NULL ){
              perror( "Out of memory in find_higher_axes" ) ;
              exit( EXIT_FAILURE ) ;
            }
            ImproperAxes[ ImproperAxesCount - 1 ] = axis ;
          }
        }
      }
    }
  }

  void
  report_planes( void )
  {
    int           i ;

    if( PlanesCount == 0 )
      printf( "There are no planes of symmetry in the molecule\n" ) ;
    else {
      if( PlanesCount == 1 )
        printf( "There is a plane of symmetry in the molecule\n" ) ;
      else printf( "There are %d planes of symmetry in the molecule\n", PlanesCount ) ;
      printf( "     Residual          Direction of the normal           Distance\n" ) ;
      for( i = 0 ; i < PlanesCount ; i++ ){
        printf( "%3d %8.4e ", i, Planes[i]->maxdev ) ;
        printf( "(%11.8f,%11.8f,%11.8f) ", Planes[i]->normal[0], Planes[i]->normal[1], Planes[i]->normal[2] ) ;
        printf( "%14.8f\n", Planes[i]->distance ) ;
      }
    }
  }

  void
  report_inversion_centers( void )
  {
    if( InversionCentersCount == 0 )
      printf( "There is no inversion center in the molecule\n" ) ;
    else {
      printf( "There in an inversion center in the molecule\n" ) ;
      printf( "     Residual                      Position\n" ) ;
      printf( "   %8.4e ", InversionCenters[0]->maxdev ) ;
      printf( "(%14.8f,%14.8f,%14.8f)\n",
              InversionCenters[0]->distance * InversionCenters[0]->normal[0],
              InversionCenters[0]->distance * InversionCenters[0]->normal[1],
              InversionCenters[0]->distance * InversionCenters[0]->normal[2] ) ;
    }
  }

  void
  report_axes( void )
  {
    int           i ;

    if( NormalAxesCount == 0 )
      printf( "There are no normal axes in the molecule\n" ) ;
    else {
      if( NormalAxesCount == 1 )
        printf( "There is a normal axis in the molecule\n" ) ;
      else printf( "There are %d normal axes in the molecule\n", NormalAxesCount ) ;
      printf( "     Residual  Order         Direction of the axis                         Supporting point\n" ) ;
      for( i = 0 ; i < NormalAxesCount ; i++ ){
        printf( "%3d %8.4e ", i, NormalAxes[i]->maxdev ) ;
        if( NormalAxes[i]->order == 0 )
          printf( "Inf " ) ;
        else printf( "%3d ", NormalAxes[i]->order ) ;
        printf( "(%11.8f,%11.8f,%11.8f) ", 
                NormalAxes[i]->direction[0], NormalAxes[i]->direction[1], NormalAxes[i]->direction[2] ) ;
        printf( "(%14.8f,%14.8f,%14.8f)\n", 
                NormalAxes[0]->distance * NormalAxes[0]->normal[0],
                NormalAxes[0]->distance * NormalAxes[0]->normal[1],
                NormalAxes[0]->distance * NormalAxes[0]->normal[2] ) ;
      }
    }
  }

  void
  report_improper_axes( void )
  {
    int           i ;

    if( ImproperAxesCount == 0 )
      printf( "There are no improper axes in the molecule\n" ) ;
    else {
      if( ImproperAxesCount == 1 )
        printf( "There is an improper axis in the molecule\n" ) ;
      else printf( "There are %d improper axes in the molecule\n", ImproperAxesCount ) ;
      printf( "     Residual  Order         Direction of the axis                         Supporting point\n" ) ;
      for( i = 0 ; i < ImproperAxesCount ; i++ ){
        printf( "%3d %8.4e ", i, ImproperAxes[i]->maxdev ) ;
        if( ImproperAxes[i]->order == 0 )
          printf( "Inf " ) ;
        else printf( "%3d ", ImproperAxes[i]->order ) ;
        printf( "(%11.8f,%11.8f,%11.8f) ", 
                ImproperAxes[i]->direction[0], ImproperAxes[i]->direction[1], ImproperAxes[i]->direction[2] ) ;
        printf( "(%14.8f,%14.8f,%14.8f)\n", 
                ImproperAxes[0]->distance * ImproperAxes[0]->normal[0],
                ImproperAxes[0]->distance * ImproperAxes[0]->normal[1],
                ImproperAxes[0]->distance * ImproperAxes[0]->normal[2] ) ;
      }
    }
  }

  /*
   *  General symmetry handling
   */
  void
  report_and_reset_counters( void )
  {
    printf( "  %10ld candidates examined\n"
            "  %10ld removed early\n"
            "  %10ld removed during initial mating stage\n"
            "  %10ld removed as duplicates\n"
            "  %10ld removed because of the wrong transformation order\n"
            "  %10ld removed after unsuccessful optimization\n"
            "  %10ld accepted\n",
            StatTotal, StatEarly, StatPairs, StatDups, StatOrder, StatOpt, StatAccept ) ;
    StatTotal = StatEarly = StatPairs = StatDups = StatOrder = StatOpt = StatAccept = 0 ;
  }

  void
  find_symmetry_elements( void )
  {
    find_center_of_something() ;
    if( verbose > -1 ){
      printf( "Looking for the inversion center\n" ) ;
    }
    find_inversion_centers() ;
    if( verbose > -1 ){
      report_and_reset_counters() ;
      printf( "Looking for the planes of symmetry\n" ) ;
    }
    find_planes() ;
    if( verbose > -1 ){
      report_and_reset_counters() ;
      printf( "Looking for infinity axis\n" ) ;
    }
    find_infinity_axis() ;
    if( verbose > -1 ){
      report_and_reset_counters() ;
      printf( "Looking for C2 axes\n" ) ;
    }
    find_c2_axes() ;
    if( verbose > -1 ){
      report_and_reset_counters() ;
      printf( "Looking for higher axes\n" ) ;
    }
    find_higher_axes() ;
    if( verbose > -1 ){
      report_and_reset_counters() ;
      printf( "Looking for the improper axes\n" ) ;
    }
    find_improper_axes() ;
    if( verbose > -1 ){
      report_and_reset_counters() ;
    }
  }

  static int
  compare_axes( const void *a, const void *b )
  {
    SYMMETRY_ELEMENT * axis_a = *(SYMMETRY_ELEMENT**) a ;
    SYMMETRY_ELEMENT * axis_b = *(SYMMETRY_ELEMENT**) b ;
    int                i, order_a, order_b ;

    order_a = axis_a->order ; if( order_a == 0 ) order_a = 10000 ;
    order_b = axis_b->order ; if( order_b == 0 ) order_b = 10000 ;
    if( ( i = order_b - order_a ) != 0 ) return i ;
    if( axis_a->maxdev > axis_b->maxdev ) return -1 ;
    if( axis_a->maxdev < axis_b->maxdev ) return  1 ;
    return 0 ;
  }

  void
  sort_symmetry_elements( void )
  {
    if( PlanesCount > 1 ){
      qsort( Planes, PlanesCount, sizeof( SYMMETRY_ELEMENT * ), compare_axes ) ;
    }
    if( NormalAxesCount > 1 ){
      qsort( NormalAxes, NormalAxesCount, sizeof( SYMMETRY_ELEMENT * ), compare_axes ) ;
    }
    if( ImproperAxesCount > 1 ){
      qsort( ImproperAxes, ImproperAxesCount, sizeof( SYMMETRY_ELEMENT * ), compare_axes ) ;
    }
  }

  void
  report_symmetry_elements_verbose( void )
  {
    report_inversion_centers() ;
    report_axes() ;
    report_improper_axes() ;
    report_planes() ;
  }

  void
  summarize_symmetry_elements( void )
  {
    int          i ;

    NormalAxesCounts   = (int*) calloc( MaxAxisOrder+1, sizeof( int ) ) ;
    ImproperAxesCounts = (int*) calloc( MaxAxisOrder+1, sizeof( int ) ) ;
    for( i = 0 ; i < NormalAxesCount ; i++ )
      NormalAxesCounts[ NormalAxes[i]->order ]++ ;
    for( i = 0 ; i < ImproperAxesCount ; i++ )
      ImproperAxesCounts[ ImproperAxes[i]->order ]++ ;
  }

  void
  report_symmetry_elements_brief( void )
  {
    int          i ;
    char *       symmetry_code = (char*)calloc( 1, 10*(PlanesCount+NormalAxesCount+ImproperAxesCount+InversionCentersCount+2) ) ;
    char         buf[ 100 ] ;

    if( symmetry_code == NULL ){
      fprintf( stderr, "Unable to allocate memory for symmetry ID code in report_symmetry_elements_brief()\n" ) ;
      exit( EXIT_FAILURE ) ;
    }
    if( PlanesCount + NormalAxesCount + ImproperAxesCount + InversionCentersCount == 0 )
      printf( "Molecule has no symmetry elements\n" ) ;
    else {
      printf( "Molecule has the following symmetry elements: " ) ;
      if( InversionCentersCount > 0 ) strcat( symmetry_code, "(i) " ) ;
      if( NormalAxesCounts[0] == 1 )
        strcat( symmetry_code, "(Cinf) " ) ;
      if( NormalAxesCounts[0] >  1 ) {
        snprintf( buf, 100, "%d*(Cinf) ", NormalAxesCounts[0] ) ;
        strcat( symmetry_code, buf ) ;
      }
      for( i = MaxAxisOrder ; i >= 2 ; i-- ){
        if( NormalAxesCounts[i] == 1 ){ snprintf( buf, 100, "(C%d) ", i ) ; strcat( symmetry_code, buf ) ; }
        if( NormalAxesCounts[i] >  1 ){ snprintf( buf, 100, "%d*(C%d) ", NormalAxesCounts[i], i ) ; strcat( symmetry_code, buf ) ; }
      }
      for( i = MaxAxisOrder ; i >= 2 ; i-- ){
        if( ImproperAxesCounts[i] == 1 ){ snprintf( buf, 100, "(S%d) ", i ) ; strcat( symmetry_code, buf ) ; }
        if( ImproperAxesCounts[i] >  1 ){ snprintf( buf, 100, "%d*(S%d) ", ImproperAxesCounts[i], i ) ; strcat( symmetry_code, buf ) ; }
      }
      if( PlanesCount == 1 ) strcat( symmetry_code, "(sigma) " ) ;
      if( PlanesCount >  1 ){ snprintf( buf, 100, "%d*(sigma) ", PlanesCount ) ; strcat( symmetry_code, buf ) ; }
      printf( "%s\n", symmetry_code ) ;
    }
    SymmetryCode = symmetry_code ;
  }

  const char *identify_point_group( void )
  {
    int            i;
    int            last_matching = -1;
    int            matching_count = 0;

    for( i = 0 ; i < PointGroupsCount ; i++ ){
      if( strcmp( SymmetryCode, PointGroups[i].symmetry_code ) == 0 ){
          last_matching = i ;
          matching_count++ ;
      }
    }
    if( matching_count == 0 ){
      printf( "These symmetry elements match no point group I know of. Sorry.\n" ) ;
    }
    if( matching_count >  1 ){
      printf( "These symmetry elements match more than one group I know of.\n"
              "SOMETHING IS VERY WRONG\n" ) ;
      printf( "Matching groups are:\n" ) ;
      for( i = 0 ; i < PointGroupsCount ; i++ ){
        if( ( strcmp( SymmetryCode, PointGroups[i].symmetry_code ) == 0 )) {
          printf( "    %s\n", PointGroups[i].group_name ) ;
        }
      }
    }
    if( matching_count == 1 ){
      printf( "It seems to be the %s point group\n", PointGroups[last_matching].group_name ) ;
    }
    return PointGroups[last_matching].group_name;
  }

  }; // end class PointGroupPrivate

  OBPointGroup::OBPointGroup()
  {
    d = new PointGroupPrivate;
  }

  OBPointGroup::~OBPointGroup()
  {
    delete d;
  }

  void OBPointGroup::Setup(OBMol *mol)
  {
    d->_mol = mol;
  }

  const char* OBPointGroup::IdentifyPointGroup()
  {
    d->find_symmetry_elements();
    d->sort_symmetry_elements();
    d->summarize_symmetry_elements();
    if( d->BadOptimization ) {
      // error here
    }

    if( d->verbose >= 0 )
      d->report_symmetry_elements_verbose();
    d->report_symmetry_elements_brief();
    return d->identify_point_group();
  }

} // end namespace OpenBabel

//! \file pointgroup.cpp
//! \brief Brute-force point group detection
