xref: /dports/science/shelxle/shelxle-1.0.1352/molecule.h

/****************************************************************************
 **
 ** 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;
}

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.m32<b.m32)&&
            (a.m13<b.m13)&&
            (a.m23<b.m23)&&
            (a.m33<b.m33));
}
//! 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 occupancy factor as it is the file e.g. 11.000
  double sof_org;
  //! the site occupancy 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;
}MyBond;
inline bool operator ==(const MyBond &a1,const MyBond &a2){
    return ((a1.a1==a2.a1)&&(a1.a2==a2.a2))||((a1.a2==a2.a1)&&(a1.a1==a2.a2));
}
//! for the BIND instruction
typedef struct MyBind{
  QString Lab1,Lab2;
}MyBind;

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

typedef struct VPoly{
 V3 mid,nor,verts0,verts1;
 int acol,intra;
}VPoly;

typedef struct PPoly{
 V3 mid,nor,verts0,verts1;
 int colr,n;
 V3 glide;
}PPoly;

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:
    GLfloat fgc[4];
    bool mist;
    int fogrange;
    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
    bool HFixSuitableAtomsOnly;//!< Prevent fixing H atoms on atoms with mallformed ADPs
    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.
    int afix5(const CEnvironment &atm, int idx);
    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);
    bool is2Dissordered4H(const MyAtom &atom);
    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;
    Matrix rotarb(double *arr);
    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 splitLeftAtoms;
    CEnvironment splitRightAtoms;
    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 splitbonds;
    Connection lbonds;//!< list of line bonds (for Q-Peaks)
    CEnvironment fitatoms;//!<
    Connection fitbonds;//!<
    Connection theH_Bonds;
    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;
    double planeTransparence;
    QList<PPoly> ptriangles;
    QList<V3>  axvecs;
    QList<int> axcols;
    QList<int> axoprs;
    QList<int> invoprs;
    QList<V3>  invvecs;
    QList<int> dontshowSop;
    QList<int> dontshowSel;
    QList<QColor> symmColors;
    void voronoij(CEnvironment au, int intat=-1);
    void drawVoronoi(V3 auge);
    void drawPlanes();
    void drawAxses();
    void drawInversionCenters();
    double ueq(Matrix m);
    double averageUeq();
    V3 intersectPoint(V3 rayVector, V3 rayPoint, V3 planeNormal, V3 planePoint, bool &ok);
    void make1Plane(V3 planeNormal, V3 pointOnPlane,V3 glide, int ac, int n);
    void findSymmElements();
    void packPoint(const V3 &point, QList<V3> &wearein);//!< Pack inside cell
    void packLine(const V3 &p1,const V3 &p2, V3 &vec, QList<V3> &wearein, int c,QList<int> &dc);//!< Pack inside cell
    void specialPts(const Matrix &mat, const V3 &trans, QList<V3> &points);
    //unsigned short ElNeg[83];
    //
    //
    QString nameSymmOp(Matrix m, int &fold, V3 &axis);
    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
    double * jacobi(const Matrix &uij, V3 &ev);
    void exportOBJ(QString fileName,const CEnvironment &atoms, const Connection &_bonds);

    int rankMySymmOp(Matrix m, V3 t);
  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);

    int maxmol;

    int lichtH;
    int whiteringH;
    int wallH;
    int ballH;
    int ringH;
    int openH;
    int adpsH;
    int Licht;
    int lodH;
    int fogH;
    int fograngeH;
    int bgH;

    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