/****************************************************************************
 **
 ** Copyright (C) 2011 Christian B. Huebschle & George M. Sheldrick
 ** All rights reserved.
 ** Contact: chuebsch@moliso.de
 **
 ** This file is part of the ShelXle
 **
 ** This file may be used under the terms of the GNU Lesser
 ** General Public License version 2.1 as published by the Free Software
 ** Foundation and appearing in the file COPYING included in the
 ** packaging of this file.  Please review the following information to
 ** ensure the GNU Lesser General Public License version 2.1 requirements
 ** will be met: http://www.gnu.org/licenses/old-licenses/lgpl-2.1.html.
 **
 **
 ****************************************************************************/
#ifndef MOLECULE_H
#define MOLECULE_H 1
#include <math.h>
#ifndef fmin
#define fmin(x, y) (((x) < (y)) ? (x) : (y))
#endif
#ifndef fmax
#define fmax(x, y) (((x) > (y)) ? (x) : (y))
#endif
#if defined _MSC_VER &&  _MSC_VER == 1500
#ifndef round 
#define round(x) (x<0?ceil((x)-0.5):floor((x)+0.5))
#endif
#endif
#include <QString>
#include <QStringList>
#include <QList>
#include <QtOpenGL>
#include <QGLShaderProgram>
//#if defined (Q_WS_MAC) || defined(Q_OS_MAC)
//#include <OpenGL/glu.h>
// //#include <glu.h>
//#else
//#include <GL/glu.h>
//#endif
#include "glureplace.h"
#include <QtCore>
#ifndef M_PI
#define	M_PI		3.14159265358979323846
#endif
#ifndef M_PIf
#define	M_PIf		3.14159265358979323846f
#endif
#define ATOM_STYLE_WALLS 1
#define ATOM_STYLE_RINGS 2
#define ATOM_STYLE_SPHERE 4
#define ATOM_STYLE_SOLID 8
#define ATOM_STYLE_WHITERING 16
#define ATOM_STYLE_NOLABEL 32
#define ATOM_STYLE_NOADP 64
#define ATOM_STYLE_PLAID 128
#define ATOM_STYLE_METAL 256
#include <QSettings>
#ifndef GLAPIENTRY
#if defined(_MSC_VER) || defined(__MINGW32__)
#define GLAPIENTRY __stdcall
#else
#define GLAPIENTRY
#endif
#endif

#ifndef GLAPIENTRYP
#define GLAPIENTRYP GLAPIENTRY *
#endif

typedef void (GLAPIENTRYP GLU_func_ptr)(void);
//GLOBAL SETTINGS
//static int global_zero_counter=0;
//! V3 is a three dimensional vector in cartesian space
struct V3 {
  double x//! x is the X coordinate 
    ,y//! y is the Y coordinate 
    ,z//! z is the Z coordinate
    ;
  //  int rc;
  inline V3( void ){}
  inline V3( const double& _x, const double& _y, const double& _z ) : 
    x(_x), y(_y), z(_z)//!< initializer
    //,rc(0) 
  {
    ;
  }
  inline V3& operator *= ( const double& d ){
    x *= d;
    y *= d;
    z *= d;
    return *this;
  }//!< The *= operator to scale by a scalar
  inline V3& operator += ( const V3& v ){
    x += v.x;
    y += v.y;
    z += v.z;
    return *this;
  }//!< The += operator to add a V3  
  inline V3& operator += ( const double& v ){
    x += v;
    y += v;
    z += v;
    return *this;
  }//!< The += operator to add a scalar
};
inline V3 operator + ( const V3& v1, const V3& v2 ) {
  V3 t;
  t.x = v1.x + v2.x;
  t.y = v1.y + v2.y;
  t.z = v1.z + v2.z;
  return t;
}//!< The + operator to add two V3
inline V3 operator - ( const V3& v1, const V3& v2 ) {
  V3 t;
  t.x = v1.x - v2.x;
  t.y = v1.y - v2.y;
  t.z = v1.z - v2.z;
  return t;
}//!< The + operator to subtract two V3
inline V3 operator * ( const V3& v, const double& d ) {
  V3 t;
  t.x = v.x*d;
  t.y = v.y*d;
  t.z = v.z*d;
  return t;
}//!< The * to scale a V3
inline V3 operator * ( const double& d, const V3& v ) {
  V3 t;
  t.x = v.x*d;
  t.y = v.y*d;
  t.z = v.z*d;
  return t;
}//!< The * to scale a V3
inline V3 operator % ( const V3& v1, const V3& v2 ) {
  V3 t;
  t.x = v1.y*v2.z - v2.y*v1.z;
  t.y = v1.z*v2.x - v2.z*v1.x;
  t.z = v1.x*v2.y - v2.x*v1.y;
  return t;
}//!< The % operator the cross product of two V3
inline double operator * ( const V3& v1, const V3& v2 ) {
  return v1.x*v2.x + v1.y*v2.y + v1.z*v2.z;
}//!< The * operator the scalar product of two V3
inline double Norm( const V3& v ) {
  return v.x*v.x + v.y*v.y + v.z*v.z;
}//!< The squared lenght of a V3
inline double Distance( const V3& v1, const V3& v2 ) {
  return Norm(v1 - v2);
}//!< The squared distance between two V3
inline bool operator == (const V3& v1, const V3& v2 ) {
  //  return ((v1.x==v2.x)&&(v1.y==v2.y)&&(v1.z==v2.z));
  return (Distance(v1,v2)<0.005);
}
inline V3& Normalize( V3 v ) {
  static V3 erg=V3(1,0,0);
  if (Norm(v))  erg= (v * (1.0/sqrt(Norm(v)))); 
  return erg; 
}
//! Matrix is a 3 x 3 Matrix with all needed operators
struct Matrix{
  double m11, m21, m31, m12, m22, m32, m13, m23, m33;
  inline Matrix(void){}
  inline Matrix( const V3 &a, const V3 &b, const V3 &c):
    m11(a.x), m21(b.x), m31(c.x),
    m12(a.y), m22(b.y), m32(c.y),
    m13(a.z), m23(b.z), m33(c.z){;}
  inline Matrix( const double& x11, const double& x21, const double& x31,
      const double& x12, const double& x22, const double& x32,
      const double& x13, const double& x23, const double& x33):
    m11(x11), m21(x21), m31(x31),
    m12(x12), m22(x22), m32(x32),
    m13(x13), m23(x23), m33(x33){;}

};
inline Matrix transponse (Matrix a){//transponse
  return Matrix(
      a.m11, a.m12, a.m13,
      a.m21, a.m22, a.m23,
      a.m31, a.m32, a.m33);
}
inline double determinant (Matrix a){
  return a.m11*a.m22*a.m33 - a.m11*a.m23*a.m32 - a.m12*a.m21*a.m33 + a.m12*a.m23*a.m31 +a.m13*a.m21*a.m32 -a.m13*a.m22*a.m31;
}
inline Matrix inverse (Matrix A){
  double D = determinant(A);
  if (D==0) return A;
  D=1.0/D;
  return Matrix(
      D*(A.m22*A.m33-A.m23*A.m32),//x11
      D*(A.m13*A.m32-A.m12*A.m33),//x21
      D*(A.m21*A.m23-A.m13*A.m22),//x31
      D*(A.m23*A.m31-A.m21*A.m33),//x12
      D*(A.m11*A.m33-A.m13*A.m31),//x22
      D*(A.m13*A.m21-A.m11*A.m23),//x32
      D*(A.m21*A.m32-A.m22*A.m31),//x13
      D*(A.m12*A.m31-A.m11*A.m32),//x23
      D*(A.m11*A.m22-A.m12*A.m21)//x33
      );
}
inline bool operator == (const Matrix &a,const Matrix &b){
  return ((a.m11 == b.m11)&&(a.m21 == b.m21)&&(a.m31 == b.m31)&&
      (a.m12 == b.m12)&&(a.m22 == b.m22)&&(a.m23 == b.m23)&&
      (a.m13 == b.m13)&&(a.m32 == b.m32)&&(a.m33 == b.m33));
}
inline Matrix operator * (const Matrix &a,const Matrix &b){
  Matrix erg;
  erg.m11 = a.m11 * b.m11 + a.m21 * b.m12 + a.m31 * b.m13;
  erg.m21 = a.m11 * b.m21 + a.m21 * b.m22 + a.m31 * b.m23;
  erg.m31 = a.m11 * b.m31 + a.m21 * b.m32 + a.m31 * b.m33;

  erg.m12 = a.m12 * b.m11 + a.m22 * b.m12 + a.m32 * b.m13;
  erg.m22 = a.m12 * b.m21 + a.m22 * b.m22 + a.m32 * b.m23;
  erg.m32 = a.m12 * b.m31 + a.m22 * b.m32 + a.m32 * b.m33;

  erg.m13 = a.m13 * b.m11 + a.m23 * b.m12 + a.m33 * b.m13;
  erg.m23 = a.m13 * b.m21 + a.m23 * b.m22 + a.m33 * b.m23;
  erg.m33 = a.m13 * b.m31 + a.m23 * b.m32 + a.m33 * b.m33;
  return erg;
}
inline V3 operator * (const Matrix &a, const V3 &b){
  V3 erg;
  erg.x = a.m11*b.x + a.m21*b.y + a.m31*b.z;
  erg.y = a.m12*b.x + a.m22*b.y + a.m32*b.z;
  erg.z = a.m13*b.x + a.m23*b.y + a.m33*b.z;
  return erg;
}
inline V3 operator * (const V3 &a, const Matrix &b){
  V3 erg;
  erg.x = b.m11*a.x + b.m12*a.y + b.m13*a.z;
  erg.y = b.m21*a.x + b.m22*a.y + b.m23*a.z;
  erg.z = b.m31*a.x + b.m32*a.y + b.m33*a.z;
  return erg;
}
inline Matrix operator * (const Matrix &a,const double &b){
  Matrix erg;
  erg.m11 = a.m11*b;
  erg.m21 = a.m21*b;
  erg.m31 = a.m31*b;

  erg.m12 = a.m12*b;
  erg.m22 = a.m22*b;
  erg.m32 = a.m32*b;

  erg.m13 = a.m13*b;
  erg.m23 = a.m23*b;
  erg.m33 = a.m33*b;
  return erg;
}
inline Matrix operator + (const Matrix &a, const Matrix &b){
  Matrix erg;
  erg.m11 = a.m11+b.m11;
  erg.m21 = a.m21+b.m21;
  erg.m31 = a.m31+b.m31;

  erg.m12 = a.m12+b.m12;
  erg.m22 = a.m22+b.m22;
  erg.m32 = a.m32+b.m32;

  erg.m13 = a.m13+b.m13;
  erg.m23 = a.m23+b.m23;
  erg.m33 = a.m33+b.m33;
  return erg;
}
//! MyAtom an atom object
typedef struct MyAtom{
  //! Label is the atom label with residue nuber seperated by '_' and the symmetry operation number seperated by french quotes.
  QString Label;
  //! ResiClass is the four or three letters residue class
  QString ResiClass;
  //! The original line in the res file.
  QString orginalLine;
  //! fragment number of the structure part
  int molindex;
  //! Binary flag for fixed (tied to first FVAR) atom parameters.
  int fixFlag;
  //! the symmetry number  
  int symmGroup ;
  //!symmetry operation number
  int sg;
  //! platon style symetry code (s555)
  int scod;
  //! index of the source atom in the asymmetric unit
  int auidx;
  //! a is hidden flag
  int hidden;
  //! the site occupation factor as it is the file e.g. 11.000
  double sof_org;
  //! the site occupation factor e.g. 1.0 or 0.5
  double sof;
  //! isotropric flag
  bool isIso;
  //! the Uiso string as it appears in the res file eg -1.5 for 150% of the ueq of the horse atom 
  QString ufiso_org;
  //! the fractional Uij
  Matrix uf;
  //! the cartesian Uij
  Matrix uc;
  //! the cartesian coordinates.
  V3 pos;
  //! the fractional coordinates.
  V3 frac;
  //! the electrondensity value of a Q-Peak.
  double peakHeight;
  //! the residue number
  int resiNr;
  //! the atomic number
  int an;
  //! the (dissordered) part number
  int part;
  //! the style type of the atom
  int style;
  //! the afix type of the parent atom
  int afixParent;
  //! the afix type
  int afix;
  //! the screen position X 
  GLdouble screenX;
  //! the screen position Y 
  GLdouble screenY;
}MyAtom;
inline bool  operator == (const MyAtom &a1,const MyAtom &a2){
  return ((a1.Label == a2.Label)&&(a1.resiNr == a2.resiNr)&&(a1.part == a2.part)&&(a1.symmGroup == a2.symmGroup));
} 
inline bool operator < (const MyAtom &a1, const MyAtom &a2){
  return (a1.Label < a2.Label);
} 
inline bool operator < (MyAtom &a1, MyAtom &a2){
  return (a1.Label < a2.Label);
} 
//! MyBond a bond object
typedef struct MyBond{
  //! a pointer to the atom where the bond starts
  MyAtom const *ato1;  
  //! a pointer to the atom where the bond ends
  MyAtom const *ato2;
  //! the bond length
  double length;
  //! the index of the atom where the bond starts  
  int a1;
  //! the index of the atom where the bond ends
  int a2;
  inline MyBond& operator = (const MyBond& b){
    length=b.length;
    ato1=b.ato1;
    ato2=b.ato2;
    a1=b.a1;
    a2=b.a2;
    return *this;
  } 
}MyBond;
//! for the BIND instruction 
typedef struct MyBind{
  QString Lab1,Lab2;
}MyBind;

const float mCubeVerticesData[1122] = { 
  -0.577350f,  0.577350f,  0.577350f, // 0
  0.577350f,  0.577350f,  0.577350f, // 1
  -0.577350f, -0.577350f,  0.577350f, // 2
  0.577350f, -0.577350f,  0.577350f, // 3
  -0.577350f,  0.577350f, -0.577350f, // 4
  0.577350f,  0.577350f, -0.577350f, // 5
  -0.577350f, -0.577350f, -0.577350f, // 6
  0.577350f, -0.577350f, -0.577350f, // 7
  0.000000f,  1.000000f,  0.000000f, // 8
  1.000000f,  0.000000f,  0.000000f, // 9
  0.000000f, -1.000000f,  0.000000f, // 10
  0.000000f,  0.000000f,  1.000000f, // 11
  -1.000000f,  0.000000f,  0.000000f, // 12
  0.000000f,  0.000000f, -1.000000f, // 13
  0.707107f,  0.707107f,  0.000000f, // 14
  0.000000f,  0.707107f, -0.707107f, // 15
  -0.707107f,  0.707107f,  0.000000f, // 16
  0.000000f,  0.707107f,  0.707107f, // 17
  0.707107f,  0.000000f, -0.707107f, // 18
  0.707107f,  0.707107f,  0.000000f, // 19
  0.707107f,  0.000000f,  0.707107f, // 20
  0.707107f, -0.707107f,  0.000000f, // 21
  0.000000f, -0.707107f, -0.707107f, // 22
  0.707107f, -0.707107f,  0.000000f, // 23
  0.000000f, -0.707107f,  0.707107f, // 24
  -0.707107f, -0.707107f,  0.000000f, // 25
  0.000000f, -0.707107f,  0.707107f, // 26
  0.707107f,  0.000000f,  0.707107f, // 27
  0.000000f,  0.707107f,  0.707107f, // 28
  -0.707107f,  0.000000f,  0.707107f, // 29
  -0.707107f,  0.707107f,  0.000000f, // 30
  -0.707107f,  0.000000f, -0.707107f, // 31
  -0.707107f, -0.707107f,  0.000000f, // 32
  -0.707107f,  0.000000f,  0.707107f, // 33
  0.707107f,  0.000000f, -0.707107f, // 34
  0.000000f, -0.707107f, -0.707107f, // 35
  -0.707107f,  0.000000f, -0.707107f, // 36
  0.000000f,  0.707107f, -0.707107f, // 37
  0.325058f,  0.888074f, -0.325058f, // 38
  0.325058f,  0.888074f,  0.325058f, // 39
  -0.325058f,  0.888074f, -0.325058f, // 40
  0.325058f,  0.888074f, -0.325058f, // 41
  -0.325058f,  0.888074f,  0.325058f, // 42
  -0.325058f,  0.888074f, -0.325058f, // 43
  0.325058f,  0.888074f,  0.325058f, // 44
  -0.325058f,  0.888074f,  0.325058f, // 45
  0.888074f,  0.325058f, -0.325058f, // 46
  0.888074f, -0.325058f, -0.325058f, // 47
  0.888074f,  0.325058f,  0.325058f, // 48
  0.888074f,  0.325058f, -0.325058f, // 49
  0.888074f, -0.325058f,  0.325058f, // 50
  0.888074f,  0.325058f,  0.325058f, // 51
  0.888074f, -0.325058f, -0.325058f, // 52
  0.888074f, -0.325058f,  0.325058f, // 53
  0.325058f, -0.888074f, -0.325058f, // 54
  -0.325058f, -0.888074f, -0.325058f, // 55
  0.325058f, -0.888074f,  0.325058f, // 56
  0.325058f, -0.888074f, -0.325058f, // 57
  -0.325058f, -0.888074f,  0.325058f, // 58
  0.325058f, -0.888074f,  0.325058f, // 59
  -0.325058f, -0.888074f, -0.325058f, // 60
  -0.325058f, -0.888074f,  0.325058f, // 61
  0.325058f, -0.325058f,  0.888074f, // 62
  -0.325058f, -0.325058f,  0.888074f, // 63
  0.325058f,  0.325058f,  0.888074f, // 64
  0.325058f, -0.325058f,  0.888074f, // 65
  -0.325058f,  0.325058f,  0.888074f, // 66
  0.325058f,  0.325058f,  0.888074f, // 67
  -0.325058f, -0.325058f,  0.888074f, // 68
  -0.325058f,  0.325058f,  0.888074f, // 69
  -0.888074f,  0.325058f, -0.325058f, // 70
  -0.888074f,  0.325058f,  0.325058f, // 71
  -0.888074f, -0.325058f, -0.325058f, // 72
  -0.888074f,  0.325058f, -0.325058f, // 73
  -0.888074f, -0.325058f,  0.325058f, // 74
  -0.888074f, -0.325058f, -0.325058f, // 75
  -0.888074f,  0.325058f,  0.325058f, // 76
  -0.888074f, -0.325058f,  0.325058f, // 77
  0.325058f, -0.325058f, -0.888074f, // 78
  0.325058f,  0.325058f, -0.888074f, // 79
  -0.325058f, -0.325058f, -0.888074f, // 80
  0.325058f, -0.325058f, -0.888074f, // 81
  -0.325058f,  0.325058f, -0.888074f, // 82
  -0.325058f, -0.325058f, -0.888074f, // 83
  0.325058f,  0.325058f, -0.888074f, // 84
  -0.325058f,  0.325058f, -0.888074f, // 85
  0.382683f,  0.923880f,  0.000000f, // 86
  0.673887f,  0.673887f, -0.302905f, // 87
  0.673887f,  0.673887f,  0.302905f, // 88
  0.382683f,  0.923880f,  0.000000f, // 89
  0.000000f,  0.923880f, -0.382683f, // 90
  -0.302905f,  0.673887f, -0.673887f, // 91
  0.302905f,  0.673887f, -0.673887f, // 92
  0.000000f,  0.923880f, -0.382683f, // 93
  -0.382683f,  0.923880f,  0.000000f, // 94
  -0.673887f,  0.673887f,  0.302905f, // 95
  -0.673887f,  0.673887f, -0.302905f, // 96
  -0.382683f,  0.923880f,  0.000000f, // 97
  0.000000f,  0.923880f,  0.382683f, // 98
  0.302905f,  0.673887f,  0.673887f, // 99
  -0.302905f,  0.673887f,  0.673887f, // 100
  0.000000f,  0.923880f,  0.382683f, // 101
  0.923880f,  0.000000f, -0.382683f, // 102
  0.673887f,  0.302905f, -0.673887f, // 103
  0.673887f, -0.302905f, -0.673887f, // 104
  0.923880f,  0.000000f, -0.382683f, // 105
  0.923880f,  0.382683f,  0.000000f, // 106
  0.673887f,  0.673887f,  0.302905f, // 107
  0.673887f,  0.673887f, -0.302905f, // 108
  0.923880f,  0.382683f,  0.000000f, // 109
  0.923880f,  0.000000f,  0.382683f, // 110
  0.673887f, -0.302905f,  0.673887f, // 111
  0.673887f,  0.302905f,  0.673887f, // 112
  0.923880f,  0.000000f,  0.382683f, // 113
  0.923880f, -0.382683f,  0.000000f, // 114
  0.673887f, -0.673887f, -0.302905f, // 115
  0.673887f, -0.673887f,  0.302905f, // 116
  0.923880f, -0.382683f,  0.000000f, // 117
  0.000000f, -0.923880f, -0.382683f, // 118
  0.302905f, -0.673887f, -0.673887f, // 119
  -0.302905f, -0.673887f, -0.673887f, // 120
  0.000000f, -0.923880f, -0.382683f, // 121
  0.382683f, -0.923880f,  0.000000f, // 122
  0.673887f, -0.673887f,  0.302905f, // 123
  0.673887f, -0.673887f, -0.302905f, // 124
  0.382683f, -0.923880f,  0.000000f, // 125
  0.000000f, -0.923880f,  0.382683f, // 126
  -0.302905f, -0.673887f,  0.673887f, // 127
  0.302905f, -0.673887f,  0.673887f, // 128
  0.000000f, -0.923880f,  0.382683f, // 129
  -0.382683f, -0.923880f,  0.000000f, // 130
  -0.673887f, -0.673887f, -0.302905f, // 131
  -0.673887f, -0.673887f,  0.302905f, // 132
  -0.382683f, -0.923880f,  0.000000f, // 133
  0.000000f, -0.382683f,  0.923880f, // 134
  0.302905f, -0.673887f,  0.673887f, // 135
  -0.302905f, -0.673887f,  0.673887f, // 136
  0.000000f, -0.382683f,  0.923880f, // 137
  0.382683f,  0.000000f,  0.923880f, // 138
  0.673887f,  0.302905f,  0.673887f, // 139
  0.673887f, -0.302905f,  0.673887f, // 140
  0.382683f,  0.000000f,  0.923880f, // 141
  0.000000f,  0.382683f,  0.923880f, // 142
  -0.302905f,  0.673887f,  0.673887f, // 143
  0.302905f,  0.673887f,  0.673887f, // 144
  0.000000f,  0.382683f,  0.923880f, // 145
  -0.382683f,  0.000000f,  0.923880f, // 146
  -0.673887f, -0.302905f,  0.673887f, // 147
  -0.673887f,  0.302905f,  0.673887f, // 148
  -0.382683f,  0.000000f,  0.923880f, // 149
  -0.923880f,  0.382683f,  0.000000f, // 150
  -0.673887f,  0.673887f, -0.302905f, // 151
  -0.673887f,  0.673887f,  0.302905f, // 152
  -0.923880f,  0.382683f,  0.000000f, // 153
  -0.923880f,  0.000000f, -0.382683f, // 154
  -0.673887f, -0.302905f, -0.673887f, // 155
  -0.673887f,  0.302905f, -0.673887f, // 156
  -0.923880f,  0.000000f, -0.382683f, // 157
  -0.923880f, -0.382683f,  0.000000f, // 158
  -0.673887f, -0.673887f,  0.302905f, // 159
  -0.673887f, -0.673887f, -0.302905f, // 160
  -0.923880f, -0.382683f,  0.000000f, // 161
  -0.923880f,  0.000000f,  0.382683f, // 162
  -0.673887f,  0.302905f,  0.673887f, // 163
  -0.673887f, -0.302905f,  0.673887f, // 164
  -0.923880f,  0.000000f,  0.382683f, // 165
  0.382683f,  0.000000f, -0.923880f, // 166
  0.673887f, -0.302905f, -0.673887f, // 167
  0.673887f,  0.302905f, -0.673887f, // 168
  0.382683f,  0.000000f, -0.923880f, // 169
  0.000000f, -0.382683f, -0.923880f, // 170
  -0.302905f, -0.673887f, -0.673887f, // 171
  0.302905f, -0.673887f, -0.673887f, // 172
  0.000000f, -0.382683f, -0.923880f, // 173
  -0.382683f,  0.000000f, -0.923880f, // 174
  -0.673887f,  0.302905f, -0.673887f, // 175
  -0.673887f, -0.302905f, -0.673887f, // 176
  -0.382683f,  0.000000f, -0.923880f, // 177
  0.000000f,  0.382683f, -0.923880f, // 178
  0.302905f,  0.673887f, -0.673887f, // 179
  -0.302905f,  0.673887f, -0.673887f, // 180
  0.000000f,  0.382683f, -0.923880f, // 181
  0.535467f,  0.827549f, -0.168634f, // 182
  0.167277f,  0.971616f, -0.167277f, // 183
  0.464385f,  0.754117f, -0.464385f, // 184
  0.535467f,  0.827549f, -0.168634f, // 185
  0.535467f,  0.827549f,  0.168634f, // 186
  0.464385f,  0.754117f,  0.464385f, // 187
  0.167277f,  0.971616f,  0.167277f, // 188
  0.535467f,  0.827549f,  0.168634f, // 189
  -0.168634f,  0.827549f, -0.535467f, // 190
  -0.167277f,  0.971616f, -0.167277f, // 191
  -0.464385f,  0.754117f, -0.464385f, // 192
  -0.168634f,  0.827549f, -0.535467f, // 193
  0.168634f,  0.827549f, -0.535467f, // 194
  0.464385f,  0.754117f, -0.464385f, // 195
  0.167277f,  0.971616f, -0.167277f, // 196
  0.168634f,  0.827549f, -0.535467f, // 197
  -0.535467f,  0.827549f,  0.168634f, // 198
  -0.167277f,  0.971616f,  0.167277f, // 199
  -0.464385f,  0.754117f,  0.464385f, // 200
  -0.535467f,  0.827549f,  0.168634f, // 201
  -0.535467f,  0.827549f, -0.168634f, // 202
  -0.464385f,  0.754117f, -0.464385f, // 203
  -0.167277f,  0.971616f, -0.167277f, // 204
  -0.535467f,  0.827549f, -0.168634f, // 205
  0.168634f,  0.827549f,  0.535467f, // 206
  0.167277f,  0.971616f,  0.167277f, // 207
  0.464385f,  0.754117f,  0.464385f, // 208
  0.168634f,  0.827549f,  0.535467f, // 209
  -0.168634f,  0.827549f,  0.535467f, // 210
  -0.464385f,  0.754117f,  0.464385f, // 211
  -0.167277f,  0.971616f,  0.167277f, // 212
  -0.168634f,  0.827549f,  0.535467f, // 213
  0.827549f,  0.168634f, -0.535467f, // 214
  0.971616f,  0.167277f, -0.167277f, // 215
  0.754117f,  0.464385f, -0.464385f, // 216
  0.827549f,  0.168634f, -0.535467f, // 217
  0.827549f, -0.168634f, -0.535467f, // 218
  0.754117f, -0.464385f, -0.464385f, // 219
  0.971616f, -0.167277f, -0.167277f, // 220
  0.827549f, -0.168634f, -0.535467f, // 221
  0.827549f,  0.535467f,  0.168634f, // 222
  0.971616f,  0.167277f,  0.167277f, // 223
  0.754117f,  0.464385f,  0.464385f, // 224
  0.827549f,  0.535467f,  0.168634f, // 225
  0.827549f,  0.535467f, -0.168634f, // 226
  0.754117f,  0.464385f, -0.464385f, // 227
  0.971616f,  0.167277f, -0.167277f, // 228
  0.827549f,  0.535467f, -0.168634f, // 229
  0.827549f, -0.168634f,  0.535467f, // 230
  0.971616f, -0.167277f,  0.167277f, // 231
  0.754117f, -0.464385f,  0.464385f, // 232
  0.827549f, -0.168634f,  0.535467f, // 233
  0.827549f,  0.168634f,  0.535467f, // 234
  0.754117f,  0.464385f,  0.464385f, // 235
  0.971616f,  0.167277f,  0.167277f, // 236
  0.827549f,  0.168634f,  0.535467f, // 237
  0.827549f, -0.535467f, -0.168634f, // 238
  0.971616f, -0.167277f, -0.167277f, // 239
  0.754117f, -0.464385f, -0.464385f, // 240
  0.827549f, -0.535467f, -0.168634f, // 241
  0.827549f, -0.535467f,  0.168634f, // 242
  0.754117f, -0.464385f,  0.464385f, // 243
  0.971616f, -0.167277f,  0.167277f, // 244
  0.827549f, -0.535467f,  0.168634f, // 245
  0.168634f, -0.827549f, -0.535467f, // 246
  0.167277f, -0.971616f, -0.167277f, // 247
  0.464385f, -0.754117f, -0.464385f, // 248
  0.168634f, -0.827549f, -0.535467f, // 249
  -0.168634f, -0.827549f, -0.535467f, // 250
  -0.464385f, -0.754117f, -0.464385f, // 251
  -0.167277f, -0.971616f, -0.167277f, // 252
  -0.168634f, -0.827549f, -0.535467f, // 253
  0.535467f, -0.827549f,  0.168634f, // 254
  0.167277f, -0.971616f,  0.167277f, // 255
  0.464385f, -0.754117f,  0.464385f, // 256
  0.535467f, -0.827549f,  0.168634f, // 257
  0.535467f, -0.827549f, -0.168634f, // 258
  0.464385f, -0.754117f, -0.464385f, // 259
  0.167277f, -0.971616f, -0.167277f, // 260
  0.535467f, -0.827549f, -0.168634f, // 261
  -0.168634f, -0.827549f,  0.535467f, // 262
  -0.167277f, -0.971616f,  0.167277f, // 263
  -0.464385f, -0.754117f,  0.464385f, // 264
  -0.168634f, -0.827549f,  0.535467f, // 265
  0.168634f, -0.827549f,  0.535467f, // 266
  0.464385f, -0.754117f,  0.464385f, // 267
  0.167277f, -0.971616f,  0.167277f, // 268
  0.168634f, -0.827549f,  0.535467f, // 269
  -0.535467f, -0.827549f, -0.168634f, // 270
  -0.167277f, -0.971616f, -0.167277f, // 271
  -0.464385f, -0.754117f, -0.464385f, // 272
  -0.535467f, -0.827549f, -0.168634f, // 273
  -0.535467f, -0.827549f,  0.168634f, // 274
  -0.464385f, -0.754117f,  0.464385f, // 275
  -0.167277f, -0.971616f,  0.167277f, // 276
  -0.535467f, -0.827549f,  0.168634f, // 277
  0.168634f, -0.535467f,  0.827549f, // 278
  0.167277f, -0.167277f,  0.971616f, // 279
  0.464385f, -0.464385f,  0.754117f, // 280
  0.168634f, -0.535467f,  0.827549f, // 281
  -0.168634f, -0.535467f,  0.827549f, // 282
  -0.464385f, -0.464385f,  0.754117f, // 283
  -0.167277f, -0.167277f,  0.971616f, // 284
  -0.168634f, -0.535467f,  0.827549f, // 285
  0.535467f,  0.168634f,  0.827549f, // 286
  0.167277f,  0.167277f,  0.971616f, // 287
  0.464385f,  0.464385f,  0.754117f, // 288
  0.535467f,  0.168634f,  0.827549f, // 289
  0.535467f, -0.168634f,  0.827549f, // 290
  0.464385f, -0.464385f,  0.754117f, // 291
  0.167277f, -0.167277f,  0.971616f, // 292
  0.535467f, -0.168634f,  0.827549f, // 293
  -0.168634f,  0.535467f,  0.827549f, // 294
  -0.167277f,  0.167277f,  0.971616f, // 295
  -0.464385f,  0.464385f,  0.754117f, // 296
  -0.168634f,  0.535467f,  0.827549f, // 297
  0.168634f,  0.535467f,  0.827549f, // 298
  0.464385f,  0.464385f,  0.754117f, // 299
  0.167277f,  0.167277f,  0.971616f, // 300
  0.168634f,  0.535467f,  0.827549f, // 301
  -0.535467f, -0.168634f,  0.827549f, // 302
  -0.167277f, -0.167277f,  0.971616f, // 303
  -0.464385f, -0.464385f,  0.754117f, // 304
  -0.535467f, -0.168634f,  0.827549f, // 305
  -0.535467f,  0.168634f,  0.827549f, // 306
  -0.464385f,  0.464385f,  0.754117f, // 307
  -0.167277f,  0.167277f,  0.971616f, // 308
  -0.535467f,  0.168634f,  0.827549f, // 309
  -0.827549f,  0.535467f, -0.168634f, // 310
  -0.971616f,  0.167277f, -0.167277f, // 311
  -0.754117f,  0.464385f, -0.464385f, // 312
  -0.827549f,  0.535467f, -0.168634f, // 313
  -0.827549f,  0.535467f,  0.168634f, // 314
  -0.754117f,  0.464385f,  0.464385f, // 315
  -0.971616f,  0.167277f,  0.167277f, // 316
  -0.827549f,  0.535467f,  0.168634f, // 317
  -0.827549f, -0.168634f, -0.535467f, // 318
  -0.971616f, -0.167277f, -0.167277f, // 319
  -0.754117f, -0.464385f, -0.464385f, // 320
  -0.827549f, -0.168634f, -0.535467f, // 321
  -0.827549f,  0.168634f, -0.535467f, // 322
  -0.754117f,  0.464385f, -0.464385f, // 323
  -0.971616f,  0.167277f, -0.167277f, // 324
  -0.827549f,  0.168634f, -0.535467f, // 325
  -0.827549f, -0.535467f,  0.168634f, // 326
  -0.971616f, -0.167277f,  0.167277f, // 327
  -0.754117f, -0.464385f,  0.464385f, // 328
  -0.827549f, -0.535467f,  0.168634f, // 329
  -0.827549f, -0.535467f, -0.168634f, // 330
  -0.754117f, -0.464385f, -0.464385f, // 331
  -0.971616f, -0.167277f, -0.167277f, // 332
  -0.827549f, -0.535467f, -0.168634f, // 333
  -0.827549f,  0.168634f,  0.535467f, // 334
  -0.971616f,  0.167277f,  0.167277f, // 335
  -0.754117f,  0.464385f,  0.464385f, // 336
  -0.827549f,  0.168634f,  0.535467f, // 337
  -0.827549f, -0.168634f,  0.535467f, // 338
  -0.754117f, -0.464385f,  0.464385f, // 339
  -0.971616f, -0.167277f,  0.167277f, // 340
  -0.827549f, -0.168634f,  0.535467f, // 341
  0.535467f, -0.168634f, -0.827549f, // 342
  0.167277f, -0.167277f, -0.971616f, // 343
  0.464385f, -0.464385f, -0.754117f, // 344
  0.535467f, -0.168634f, -0.827549f, // 345
  0.535467f,  0.168634f, -0.827549f, // 346
  0.464385f,  0.464385f, -0.754117f, // 347
  0.167277f,  0.167277f, -0.971616f, // 348
  0.535467f,  0.168634f, -0.827549f, // 349
  -0.168634f, -0.535467f, -0.827549f, // 350
  -0.167277f, -0.167277f, -0.971616f, // 351
  -0.464385f, -0.464385f, -0.754117f, // 352
  -0.168634f, -0.535467f, -0.827549f, // 353
  0.168634f, -0.535467f, -0.827549f, // 354
  0.464385f, -0.464385f, -0.754117f, // 355
  0.167277f, -0.167277f, -0.971616f, // 356
  0.168634f, -0.535467f, -0.827549f, // 357
  -0.535467f,  0.168634f, -0.827549f, // 358
  -0.167277f,  0.167277f, -0.971616f, // 359
  -0.464385f,  0.464385f, -0.754117f, // 360
  -0.535467f,  0.168634f, -0.827549f, // 361
  -0.535467f, -0.168634f, -0.827549f, // 362
  -0.464385f, -0.464385f, -0.754117f, // 363
  -0.167277f, -0.167277f, -0.971616f, // 364
  -0.535467f, -0.168634f, -0.827549f, // 365
  0.168634f,  0.535467f, -0.827549f, // 366
  0.167277f,  0.167277f, -0.971616f, // 367
  0.464385f,  0.464385f, -0.754117f, // 368
  0.168634f,  0.535467f, -0.827549f, // 369
  -0.168634f,  0.535467f, -0.827549f, // 370
  -0.464385f,  0.464385f, -0.754117f, // 371
  -0.167277f,  0.167277f, -0.971616f, // 372
  -0.168634f,  0.535467f, -0.827549f  // 373
};
const unsigned short idx4[1152]  = {// [1152]
  38, 86, 182,// 0
  86, 14, 182,// 1
  8, 86, 183,// 2
  86, 38, 183,// 3
  38, 87, 184,// 4
  87, 5, 184,// 5
  14, 87, 185,// 6
  87, 38, 185,// 7
  39, 88, 186,// 8
  88, 14, 186,// 9
  1, 88, 187,// 10
  88, 39, 187,// 11
  39, 89, 188,// 12
  89, 8, 188,// 13
  14, 89, 189,// 14
  89, 39, 189,// 15
  40, 90, 190,// 16
  90, 15, 190,// 17
  8, 90, 191,// 18
  90, 40, 191,// 19
  40, 91, 192,// 20
  91, 4, 192,// 21
  15, 91, 193,// 22
  91, 40, 193,// 23
  41, 92, 194,// 24
  92, 15, 194,// 25
  5, 92, 195,// 26
  92, 41, 195,// 27
  41, 93, 196,// 28
  93, 8, 196,// 29
  15, 93, 197,// 30
  93, 41, 197,// 31
  42, 94, 198,// 32
  94, 16, 198,// 33
  8, 94, 199,// 34
  94, 42, 199,// 35
  42, 95, 200,// 36
  95, 0, 200,// 37
  16, 95, 201,// 38
  95, 42, 201,// 39
  43, 96, 202,// 40
  96, 16, 202,// 41
  4, 96, 203,// 42
  96, 43, 203,// 43
  43, 97, 204,// 44
  97, 8, 204,// 45
  16, 97, 205,// 46
  97, 43, 205,// 47
  44, 98, 206,// 48
  98, 17, 206,// 49
  8, 98, 207,// 50
  98, 44, 207,// 51
  44, 99, 208,// 52
  99, 1, 208,// 53
  17, 99, 209,// 54
  99, 44, 209,// 55
  45, 100, 210,// 56
  100, 17, 210,// 57
  0, 100, 211,// 58
  100, 45, 211,// 59
  45, 101, 212,// 60
  101, 8, 212,// 61
  17, 101, 213,// 62
  101, 45, 213,// 63
  46, 102, 214,// 64
  102, 18, 214,// 65
  9, 102, 215,// 66
  102, 46, 215,// 67
  46, 103, 216,// 68
  103, 5, 216,// 69
  18, 103, 217,// 70
  103, 46, 217,// 71
  47, 104, 218,// 72
  104, 18, 218,// 73
  7, 104, 219,// 74
  104, 47, 219,// 75
  47, 105, 220,// 76
  105, 9, 220,// 77
  18, 105, 221,// 78
  105, 47, 221,// 79
  48, 106, 222,// 80
  106, 19, 222,// 81
  9, 106, 223,// 82
  106, 48, 223,// 83
  48, 107, 224,// 84
  107, 1, 224,// 85
  19, 107, 225,// 86
  107, 48, 225,// 87
  49, 108, 226,// 88
  108, 19, 226,// 89
  5, 108, 227,// 90
  108, 49, 227,// 91
  49, 109, 228,// 92
  109, 9, 228,// 93
  19, 109, 229,// 94
  109, 49, 229,// 95
  50, 110, 230,// 96
  110, 20, 230,// 97
  9, 110, 231,// 98
  110, 50, 231,// 99
  50, 111, 232,// 100
  111, 3, 232,// 101
  20, 111, 233,// 102
  111, 50, 233,// 103
  51, 112, 234,// 104
  112, 20, 234,// 105
  1, 112, 235,// 106
  112, 51, 235,// 107
  51, 113, 236,// 108
  113, 9, 236,// 109
  20, 113, 237,// 110
  113, 51, 237,// 111
  52, 114, 238,// 112
  114, 21, 238,// 113
  9, 114, 239,// 114
  114, 52, 239,// 115
  52, 115, 240,// 116
  115, 7, 240,// 117
  21, 115, 241,// 118
  115, 52, 241,// 119
  53, 116, 242,// 120
  116, 21, 242,// 121
  3, 116, 243,// 122
  116, 53, 243,// 123
  53, 117, 244,// 124
  117, 9, 244,// 125
  21, 117, 245,// 126
  117, 53, 245,// 127
  54, 118, 246,// 128
  118, 22, 246,// 129
  10, 118, 247,// 130
  118, 54, 247,// 131
  54, 119, 248,// 132
  119, 7, 248,// 133
  22, 119, 249,// 134
  119, 54, 249,// 135
  55, 120, 250,// 136
  120, 22, 250,// 137
  6, 120, 251,// 138
  120, 55, 251,// 139
  55, 121, 252,// 140
  121, 10, 252,// 141
  22, 121, 253,// 142
  121, 55, 253,// 143
  56, 122, 254,// 144
  122, 23, 254,// 145
  10, 122, 255,// 146
  122, 56, 255,// 147
  56, 123, 256,// 148
  123, 3, 256,// 149
  23, 123, 257,// 150
  123, 56, 257,// 151
  57, 124, 258,// 152
  124, 23, 258,// 153
  7, 124, 259,// 154
  124, 57, 259,// 155
  57, 125, 260,// 156
  125, 10, 260,// 157
  23, 125, 261,// 158
  125, 57, 261,// 159
  58, 126, 262,// 160
  126, 24, 262,// 161
  10, 126, 263,// 162
  126, 58, 263,// 163
  58, 127, 264,// 164
  127, 2, 264,// 165
  24, 127, 265,// 166
  127, 58, 265,// 167
  59, 128, 266,// 168
  128, 24, 266,// 169
  3, 128, 267,// 170
  128, 59, 267,// 171
  59, 129, 268,// 172
  129, 10, 268,// 173
  24, 129, 269,// 174
  129, 59, 269,// 175
  60, 130, 270,// 176
  130, 25, 270,// 177
  10, 130, 271,// 178
  130, 60, 271,// 179
  60, 131, 272,// 180
  131, 6, 272,// 181
  25, 131, 273,// 182
  131, 60, 273,// 183
  61, 132, 274,// 184
  132, 25, 274,// 185
  2, 132, 275,// 186
  132, 61, 275,// 187
  61, 133, 276,// 188
  133, 10, 276,// 189
  25, 133, 277,// 190
  133, 61, 277,// 191
  62, 134, 278,// 192
  134, 26, 278,// 193
  11, 134, 279,// 194
  134, 62, 279,// 195
  62, 135, 280,// 196
  135, 3, 280,// 197
  26, 135, 281,// 198
  135, 62, 281,// 199
  63, 136, 282,// 200
  136, 26, 282,// 201
  2, 136, 283,// 202
  136, 63, 283,// 203
  63, 137, 284,// 204
  137, 11, 284,// 205
  26, 137, 285,// 206
  137, 63, 285,// 207
  64, 138, 286,// 208
  138, 27, 286,// 209
  11, 138, 287,// 210
  138, 64, 287,// 211
  64, 139, 288,// 212
  139, 1, 288,// 213
  27, 139, 289,// 214
  139, 64, 289,// 215
  65, 140, 290,// 216
  140, 27, 290,// 217
  3, 140, 291,// 218
  140, 65, 291,// 219
  65, 141, 292,// 220
  141, 11, 292,// 221
  27, 141, 293,// 222
  141, 65, 293,// 223
  66, 142, 294,// 224
  142, 28, 294,// 225
  11, 142, 295,// 226
  142, 66, 295,// 227
  66, 143, 296,// 228
  143, 0, 296,// 229
  28, 143, 297,// 230
  143, 66, 297,// 231
  67, 144, 298,// 232
  144, 28, 298,// 233
  1, 144, 299,// 234
  144, 67, 299,// 235
  67, 145, 300,// 236
  145, 11, 300,// 237
  28, 145, 301,// 238
  145, 67, 301,// 239
  68, 146, 302,// 240
  146, 29, 302,// 241
  11, 146, 303,// 242
  146, 68, 303,// 243
  68, 147, 304,// 244
  147, 2, 304,// 245
  29, 147, 305,// 246
  147, 68, 305,// 247
  69, 148, 306,// 248
  148, 29, 306,// 249
  0, 148, 307,// 250
  148, 69, 307,// 251
  69, 149, 308,// 252
  149, 11, 308,// 253
  29, 149, 309,// 254
  149, 69, 309,// 255
  70, 150, 310,// 256
  150, 30, 310,// 257
  12, 150, 311,// 258
  150, 70, 311,// 259
  70, 151, 312,// 260
  151, 4, 312,// 261
  30, 151, 313,// 262
  151, 70, 313,// 263
  71, 152, 314,// 264
  152, 30, 314,// 265
  0, 152, 315,// 266
  152, 71, 315,// 267
  71, 153, 316,// 268
  153, 12, 316,// 269
  30, 153, 317,// 270
  153, 71, 317,// 271
  72, 154, 318,// 272
  154, 31, 318,// 273
  12, 154, 319,// 274
  154, 72, 319,// 275
  72, 155, 320,// 276
  155, 6, 320,// 277
  31, 155, 321,// 278
  155, 72, 321,// 279
  73, 156, 322,// 280
  156, 31, 322,// 281
  4, 156, 323,// 282
  156, 73, 323,// 283
  73, 157, 324,// 284
  157, 12, 324,// 285
  31, 157, 325,// 286
  157, 73, 325,// 287
  74, 158, 326,// 288
  158, 32, 326,// 289
  12, 158, 327,// 290
  158, 74, 327,// 291
  74, 159, 328,// 292
  159, 2, 328,// 293
  32, 159, 329,// 294
  159, 74, 329,// 295
  75, 160, 330,// 296
  160, 32, 330,// 297
  6, 160, 331,// 298
  160, 75, 331,// 299
  75, 161, 332,// 300
  161, 12, 332,// 301
  32, 161, 333,// 302
  161, 75, 333,// 303
  76, 162, 334,// 304
  162, 33, 334,// 305
  12, 162, 335,// 306
  162, 76, 335,// 307
  76, 163, 336,// 308
  163, 0, 336,// 309
  33, 163, 337,// 310
  163, 76, 337,// 311
  77, 164, 338,// 312
  164, 33, 338,// 313
  2, 164, 339,// 314
  164, 77, 339,// 315
  77, 165, 340,// 316
  165, 12, 340,// 317
  33, 165, 341,// 318
  165, 77, 341,// 319
  78, 166, 342,// 320
  166, 34, 342,// 321
  13, 166, 343,// 322
  166, 78, 343,// 323
  78, 167, 344,// 324
  167, 7, 344,// 325
  34, 167, 345,// 326
  167, 78, 345,// 327
  79, 168, 346,// 328
  168, 34, 346,// 329
  5, 168, 347,// 330
  168, 79, 347,// 331
  79, 169, 348,// 332
  169, 13, 348,// 333
  34, 169, 349,// 334
  169, 79, 349,// 335
  80, 170, 350,// 336
  170, 35, 350,// 337
  13, 170, 351,// 338
  170, 80, 351,// 339
  80, 171, 352,// 340
  171, 6, 352,// 341
  35, 171, 353,// 342
  171, 80, 353,// 343
  81, 172, 354,// 344
  172, 35, 354,// 345
  7, 172, 355,// 346
  172, 81, 355,// 347
  81, 173, 356,// 348
  173, 13, 356,// 349
  35, 173, 357,// 350
  173, 81, 357,// 351
  82, 174, 358,// 352
  174, 36, 358,// 353
  13, 174, 359,// 354
  174, 82, 359,// 355
  82, 175, 360,// 356
  175, 4, 360,// 357
  36, 175, 361,// 358
  175, 82, 361,// 359
  83, 176, 362,// 360
  176, 36, 362,// 361
  6, 176, 363,// 362
  176, 83, 363,// 363
  83, 177, 364,// 364
  177, 13, 364,// 365
  36, 177, 365,// 366
  177, 83, 365,// 367
  84, 178, 366,// 368
  178, 37, 366,// 369
  13, 178, 367,// 370
  178, 84, 367,// 371
  84, 179, 368,// 372
  179, 5, 368,// 373
  37, 179, 369,// 374
  179, 84, 369,// 375
  85, 180, 370,// 376
  180, 37, 370,// 377
  4, 180, 371,// 378
  180, 85, 371,// 379
  85, 181, 372,// 380
  181, 13, 372,// 381
  37, 181, 373,// 382
  181, 85, 373 // 383
};

struct Vert {
  int faces[3];
  V3 pos;
};

typedef struct VPoly{
 V3 mid,nor,verts0,verts1;
 int acol,intra;
 inline VPoly& operator = (const VPoly& b){
 mid=b.mid; nor=b.nor; verts0=b.verts0; verts1=b.verts1; acol=b.acol;intra=b.intra;
 return *this;
 }
}VPoly;
typedef QList<MyBond> Connection;
typedef QList<MyAtom> CEnvironment;
//! Unit cell parameters
struct Cell {
  //! the dimension a in Angstrom
  double a;
  //! the dimension b in Angstrom
  double b;
  //! the dimension c in Angstrom
  double c;
  //! the angle alpha in degrees
  double al;
  //! the angle beta in degrees
  double be;
  //! the angle gamma in degrees
  double ga;
  //! \f$\varphi =  \sqrt(1 - (\cos(\alpha)^2) - (\cos(\beta)^2) - (\cos(\gamma)^2) + 2\cos(\alpha)\cos(\beta)\cos(\gamma))\f$
  double phi;
  //! the cell volume in Angstrom^3
  double V;
  //! the reciprocal dimension a 
  double as;
  //! the reciprocal dimension b 
  double bs;
  //! the reciprocal dimension c 
  double cs;

  //! \f$ \tau = c ((\cos(\alpha) - \cos(\beta)  \cos(\gamma)) / \sin(\gamma))\f$
  double tau;
  //! \f$ \cos(\gamma)\f$ 
  double cosga;
  //! \f$ \cos(\alpha) \f$ 
  double cosal;
  //! \f$ \cos(\beta) \f$ 
  double cosbe;
  //! \f$ \sin(\alpha) \f$ 
  double sinal;
  //! \f$ \sin(\beta) \f$ 
  double sinbe;
  //! \f$ \sin(\gamma) \f$ 
  double singa;
  //! \f$ \tan(\gamma) \f$ 
  double tanga;
  double cosra;//! cos reciprocal alpha
  double cosrb;//! cos reciprocal beta
  double cosrg;//! cos reciprocal gamma
  //! List of symmetry operators
  QList<Matrix> symmops;
  //! List of translations
  QList<V3> trans;
  //!number of symmops without centring and inversion applyed
  int ns0;
  //! space group is centred (A,B,C,I,F)
  bool centered;
  //! space group is centro symmetric
  bool centeric;
  //! ZERR string as it is from the res file
  QString Z;
  //! the wavelenth  \f$ \lambda  \f$ in Angstroms
  double wave;
  Matrix G,Gi;//metric tensor and its inverse
};
//! shortest distance matrix item type
struct SdmItem{
  //! shortest contact distance
  double d;
  //! atom index of the starting atom
  int a1;
  //! atom index of the ending atom
  int a2;
  //! symmetry number of the contact
  int sn;
  V3 floorD;
  //! contact is covalent
  bool covalent;
};

inline bool operator < (const SdmItem &a1, const SdmItem &a2){
  return (a1.d<a2.d);
}

struct Tripel{
  int n[3];
  V3 midcenter;
};
inline bool operator == (const Tripel& v1, const Tripel& v2 ) {
  return ((v1.n[0]==v2.n[0])&&(v1.n[1]==v2.n[1])&&(v1.n[2]==v2.n[2]));
}
//!Knopf is a list of neighbors of an atom
struct Knopf{
  //! neighbors is list of atom indices of neigbours of that atom
  QList<int> neighbors;
};
class Ring;
/*! \brief Molecule is a crystallography and molecular structure object of shelXle. 
 *
 * It has routines to convert coordinates and 
 * ADPs from fractional to cartesian space, symmetry operations etc. It provides also routintes to draw atoms bonds and q-peaks. 
 * It is thought that there is only one instance of this class in ShelXle during runtime. Molecule accesses the settings file of ShelXle.
 */
class Molecule{
  public:
    bool nopm1;//!< No part minus n ghost
    bool highlightEquivalents;//!< Symmetry generated objects will be drawn in lighter colors if this is true
    bool qbeforehkl;//!< There are Q-Peaks before HKLF instruction 
    bool growQPeak;//!< Q-Peaks should be treated with symmetry operators
    bool monoQrom;//!< Q-Peaks in a single color instead of a gradient.
    bool noQPeaksPlease;//!< Q-Peaks are not shown if this is true
    QColor mQolor;//!< the single Q-Peak color
    double  qboMin,qboMax;
    double exti,swat,osf;
    int hklf;
    double hklScale,hklSigmaScale,hklOmitSig,hklOmit2th,hklShellLow,hklShellHig;
    Matrix hklMat;
    QString titl;
    QString mynewnameis;
    int LOD;//!< The Level of Detail
    QGLShaderProgram *g_Program,*saveProg;//shaders with Qt
    int g_program;//GL handle for shader program
    Molecule();//!<The constructor
    int icocnt;
    int latt;
    int afix5(int idx);//!< retuns fo example 65 if less then 6 non H atoms (in AFIX 66) are before this line.
    void setHBondMaxDist(double d);
    void setHBondMaxAngl(double w);
    int genSymCode(int s, int h, int k, int l);//!< creates a platon style symmetry code as an integer (s555)
    V3 applySymCode(const V3 &frac, int scode);//!< applies a platon style symmetry code as an integer (s555)
    double hbdist();
    double hbangl();
    int installShader();
    void Farbverlauf (GLfloat wrt,GLfloat min,GLfloat max);//!<computes a gradient color for wrt which is between min and max and calls glColor. @param wrt value for which a color should be assigned. @param min minimum value of wrt.  @param max maximum value of wrt.
    Cell cell;//!<The unit cell parameters
    QString Fragments;//!<A html string of the kind "<b>The asymmetric unit contains N fragments.</b><br>" were N is the number of fragments.
    QList<SdmItem> sdm;//!< shortest distance matrix.
    QList<SdmItem> envi_sdm;//!< shortest distance matrix for the ENVIron ment listing functionality.
    QList<SdmItem> contact;//!< shortest distance matrix with possible hydrogen bonds for auto HFIX.
    QList<Matrix> symmopsEQIV;//!< list of symmetry operations from  EQIV instructions.
    QStringList labelEQIV;//!< list of atom lable from  EQIV instructions.
    QList<V3> transEQIV;//!< list of translation from  EQIV instructions.
    QMap<QString,int> eqivMap;//!< maps labelEQIV and symmetry operation indices.
    QList<MyBind> freeatoms,//!< bond list for FREE instructions
      bindatoms;//!< bond list for BIND instructions 
    QList<Knopf> knoepfe;//!< neighbors list of each atom
    QMap<int,int> bindPart;
    bool canbeDonor(int an);
    bool canbeAcceptor(int an);
    QList<int> theseAreAcceptors;
    QList<int> theseAreDonors;
    int adp,//!<if non zero the atoms and bons are drwn in ellipsoid style.
        intern,
        bondColorStyle;//!< uni colored bonds or bonds half and half colored like the connected atoms.
    double bondStrength;//!< cylinder radius of the bonds in Angstrom
    double qPeakRad;//!< icosahedron size in Angstrom
    double beloRad;//!< triacontahedron size in Angstrom
    QColor beloColor;//!< triacontahedron color
    bool   beloColorByDefden; 
    bool   beloLabels;
    GLuint hbtex; //!< texture handle for hydrogen bonds
    //	 hbtex2; //!< texture handle for
    GLuint adpwall,//!< texture handle elipsoid walls
           adpwall_plaid;//!< texture handle elipsoid walls different style
    // int nonPositiveDefinite;
    int proba,//!< probability level of the ellipsoids
        tubes,//!< tube mode instead of ball stick 
        dratom;//!< wire style of atoms
    //V3 VZ;
    QColor AtomColor[109];//!<List of colors for all supported elements.
    int AtomStyle[109];//!<List of atom style types for all supported elements.
    double arad[109];//!<List of ball radii for ball stick visulaization  for all supported elements.
    unsigned short Kovalenz_Radien[109];//!<List of covalent radii for all supported elements.
    int pseFontSize;//!< Font size for the PSEWidget to be stored in the settings.
    double  pmin,//!< minimum peak height of the Q-Peaks.
            pmax;//!< maximum peak height of the Q-Peaks.
    double  lmin,//!< minimum a for belo.
            lmax;//!< maximum a for belo.
    QColor bondColor;//!< the color of the bonds in uni colored mode.

    QColor enviBondColor,//!< covalent color in ENVI
           enviHBColor,//!< hydrogen bond color in ENVI
           enviDefaultColor;//!< default color in ENVI
    CEnvironment asymm;//!< atom list containing the asymertic unit
    CEnvironment showatoms;//!< atom list containing all atoms to be drawn.
    CEnvironment selectedatoms;//!< atom list of selected atoms.
    CEnvironment duplicateAtoms;//!< atom list of identcal labeled atoms.
    CEnvironment legendAtoms;//!< Atoms in a key legend.
    Connection showbonds;//!< list of visible bonds.
    Connection lbonds;//!< list of line bonds (for Q-Peaks)
    CEnvironment fitatoms;//!<
    Connection fitbonds;//!<
    QStringList usedSymmetry;//!< List of internal symmetry codes of symmetry operations curently applied.
    QString HumanSymmetry;//!< A human readable list of symmetry operations in use.
    QSettings *einstellung;//!< the QSetttings for ShelXle.
    QString ffmpegexe;
    int vorobas;
    QString voroMsg;
    QList<VPoly> vtriangles;
    void voronoij(CEnvironment au, int intat=-1);
    void drawVoronoi(V3 auge);    
    double ueq(Matrix m);
    //unsigned short ElNeg[83];
    //
    //
    QStringList sdmcompleter();
    QList<SdmItem> computeSDM(CEnvironment au);
    void atoms(CEnvironment atom,int proba=50,double radscal=1.0);
    bool shaders_work;//!< can glsl shader run on this machine?
    bool program_in_use;//!< glsl program active 
    bool useShaders;//!< the user whats shader
    void shaderAtoms(CEnvironment atom,int proba=50, double radScal=1.0);//!< like void atoms(CEnvironment atom,int proba=50); but with shaders
    void pappe();//!< the inner walls of an ellipsoid (use ony with shaders and 'wall' uniform set)
    void bonds(Connection bond);
    void dbond(Connection bond,int ccode=0);
    void lbond();
    void billBoard();
    QString h_bonds(Connection bond,CEnvironment atoms);
    void h_bonds2(Connection bond,CEnvironment atoms);
    void unitCell();
    Connection connecting(const CEnvironment &atom, bool eac=false);
    bool decodeSymmCard(const QString symmCard);
    bool decodeSymmCardEQIV(const QString symmCard);
    //void countMols(QList<INP> & xdinp);
    //bool applyLatticeCentro(const QChar latt,const bool centro);
    QString symmcode2human(QStringList brauchSymm);//!< converts a list of internal symmetry codes in human readable ones.
    QString symmcode2human(QString brauchSymm);//!< converts an internal symmetry code into human readable symmetry operation description
    QString symmcode2human(QString brauchSymm, int j);//!< converts an internal symmetry code into human readable symmetry operation description prepends french quotes j: 
    QString symmcode2human(int s);
    QString symmCard2Code(QString symmCard);
    void frac2kart (V3 x, V3 & y);
    void kart2frac (V3 x, V3 & y);
    int getOZ(QString S1);//!< returns the atomic number (starting from 0) for a given chmical elememt symbol S1. @param S1 element symbol.
    double shortestDistance(QString sc);
    static double winkel(V3 a,V3 b);//!< calculates the angle in degrees between two vectors 
    double dieder(V3 a,V3 b, V3 c);//!< calculates a torsion angle from 3 given vectors
    static V3 kreuzX(double x1,double y1,double z1,double x2,double y2,double z2) ;//!< a cross product 
    double fl(double x,double y, double z);//!< calculates the length of a vector given by x,y,z in fractional coordinates in Angstroms @param x,y,z fractional coordinates of a vector. 
    double wl(V3 f2, V3 f1, V3 f3);//!< calculates angle in degrees of the 3 positional vectors in fractional space. 
    void cellSetup();//!< calculates unit cell parameters from a,b,c, alpha, beta, gammma
    void fuse();
    void grow();
    void grow_plus();
    void fillCell();
    void uniqueInCell();
    void packer(QStringList brauchSymm);
    void packInLimits(double ami, double ama, double bmi, double bma, double cmi, double cma);//!< Pack inside given limits (eg multiple unit cells)
    CEnvironment packInLimits(CEnvironment &au, double ami, double ama, double bmi, double bma, double cmi, double cma);//!< Pack inside given limits (eg multiple unit cells)
    void applyLatticeCentro(int gitter);
    void Uf2Uo(const Matrix x, Matrix & y) ;
    void Usym (Matrix x,Matrix sym, Matrix & y);
    void USymCode(Matrix x,int scod, Matrix & y);
    double dimension();
    double dimension(CEnvironment ce);
    void expandAt(int index);
    void expandAll();
    void complete();
    void enviSDM(double range);
    QString pse(int oz);//!< returns the chemical symbol for the given atomic number (starting from 0)
    void loadSettings();
    void dodecaeder(GLfloat r);
    void icosaeder(GLfloat r);
    void triacontaeder(GLfloat r);
    void cube(GLfloat r);
    int maxmols(){return maxmol;}//!< returns the number of fragments (molecules)
    void newstructure(){maxmol=0;}//!< new structure initialize maxmol to 0
    const QStringList thepse(){return PSE;}
    int pseSize(){return PSE.size();}
    Matrix u2b(Matrix u);//!< compute Bij values from Uij 
    Matrix b2u(Matrix u);//!< compute Uij values from Bij 
    void extendChain(QList<Ring > &rings, QList<int> &currentChain, QList<QList<int> > &neighbors,QSet<int> &nogo);

    void inventNewLabels(QList<int> &result);//!< lets see where it goes
  private:
    void neighborSort(Knopf &kn);
    bool checkExtensions();
    double HAMax,HAWink;
    void ellipse(int style);
    void hirsh(Connection bond);
    void sphere(int adp,int style=7);
    void mySphere(int bal);
    void myCylinder(int rod);
    void cylinder(double strength, double length);
    //  void ikosa(double R);
    //  V3 eigenvalues(const Matrix m);
    //  Matrix eigenvectors(const Matrix m,const V3 l);
    double * jacobi(const Matrix &uij, V3 &ev);
    int maxmol;

    int lichtH;
    int whiteringH;
    int wallH;
    int ballH;
    int ringH;
    int openH;
    int adpsH;
    int Licht;
    int lodH;
    QStringList PSE;
};

class Ring{
  private:
    bool complete;

  public:
    bool done;
    QList<Tripel> t;
    QList<int> members;
    V3 center;
    Ring(Tripel t1,Tripel t2){
      complete=false;
      done=false;
      t.append(t1);
      t.append(t2);
      center = t1.midcenter + t2.midcenter;
      members.append(t1.n[1]);
      members.append(t1.n[0]);
      members.append(t1.n[2]);
      if (!members.contains(t2.n[1])) members.append(t2.n[1]);
      if (!members.contains(t2.n[0])) members.append(t2.n[0]);
      if (!members.contains(t2.n[2])) members.append(t2.n[2]);

    }
    ~Ring(){
      t.clear();
      members.clear();
    }

    bool isComplete(){
      if (complete) return complete;
      complete = (members.size()==t.size());
      if (complete) bringInOrder();
      //printf("CPLTE%d %d %d\n",complete,members.size(),t.size());
      return complete;
    }

    V3 theCenter(){
      return center*(1.0/t.size());
    }

    void bringInOrder(){
      //printf("bio\n");
      //for (int aai=0; aai<members.size(); aai++)printf("Members %d\n",members.at(aai));
      members.clear();
      members.append(t.at(0).n[0]);
      int loop=0;
      while (members.size()!=t.size()){
        loop++;
        for (int i=0; i<t.size(); i++){
          if ((members.last()==t.at(i).n[1])&&(!members.contains(t.at(i).n[0]))&&((members.size()+1==t.size())||(members.first()!=t.at(i).n[2])))
            members.append(t.at(i).n[0]); else
              if ((members.last()==t.at(i).n[2])&&(!members.contains(t.at(i).n[0]))&&((members.size()+1==t.size())||(members.first()!=t.at(i).n[1])))
                members.append(t.at(i).n[0]);
        }
        if (loop>50){
          /*printf("ALARM? %d %d %d\n",members.size(),t.size(),loop);
            for (int aai=0; aai<members.size(); aai++)printf("members %d\n",members.at(aai));
            for (int tai=0; tai<t.size(); tai++)printf("t %d %d %d\n",t.at(tai).n[0],t.at(tai).n[1],t.at(tai).n[2]);*/
          complete=false;
          done=true;
          members.clear();
          return;
        }
      }  
      isItARealRing();
    }

    void isItARealRing(){
      //printf("complete %d length %d %d\n",complete,t.size(),members.size());
      if (complete==false) return;
      bool killme=false;
      killme = (t.size()!=members.size());
      for (int i=0; i<t.size(); i++){
        int u,v,w;
        u=members.indexOf(t.at(i).n[0]);
        v=members.indexOf(t.at(i).n[1]);
        w=members.indexOf(t.at(i).n[2]);
        killme|=!((((u+1)%t.size()==v)&&((u-1+t.size())%t.size()==w))||(((u+1)%t.size()==w)&&((u-1+t.size())%t.size()==v)));
        killme|=(u*v*w<0);
        /*printf("%d?%d %d %d %d ?%d\n",i,u,v,w,
          (((u+1)%t.size()==v)&&((u-1+t.size())%t.size()==w))||
          (((u+1)%t.size()==w)&&((u-1+t.size())%t.size()==v)),
          u*v*w<0);// */

      }
      if (killme) {
        //printf("NOT A REAL RING!\n");
        complete=false;
        members.clear();
        done=true;
      } 
    }

    void printRing(Molecule *mol){
      QString str="+";
      for (int i = 0; i < members.size(); i++){
        str.append(mol->asymm.at(members.at(i)).Label);
        str.append((i==members.size()-1)?"+\n+":"=");
      }
      int l=str.size()-4;
      for (int i=0; i<l; i++) str.append("=");
      str.append("+\n");
      printf("%s",str.toStdString().c_str());
      str.clear();
    }

    void debugRing(Molecule *mol){
      printRing(mol);
      QString str="+";
      for (int i = 0; i < t.size(); i++){
        str.append("|");
        str.append(mol->asymm.at(t.at(i).n[1]).Label);
        str.append("~");
        str.append(mol->asymm.at(t.at(i).n[0]).Label);
        str.append("~");
        str.append(mol->asymm.at(t.at(i).n[2]).Label);
        str.append((i==t.size()-1)?"+\n+":"=");
      }
      int l=str.size()-4;
      for (int i=0; i<l; i++) str.append("=");
      str.append("+\n");
      printf("%s",str.toStdString().c_str());
      str.clear();

    }

    void addTripel(Tripel nt){
      if (t.contains(nt)) return;
      t.append(nt);
      center += nt.midcenter;
      if (!members.contains(nt.n[1])) members.append(nt.n[1]);
      if (!members.contains(nt.n[0])) members.append(nt.n[0]);
      if (!members.contains(nt.n[2])) members.append(nt.n[2]);
      isComplete();
    }

};
#endif