vec3d.h

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#if !defined(VEC3D_H)
#define VEC3D_H

enum CoordUnits{ BOHR_U, ANGSTROM_U };

#include "haio.h"
#include "hastl.h"
//#include "hastring.h"
#include "types.h"

class HaMat_double;
class HaVec_double;

class Vec3D : public Location
{
protected:
//      double pos[3];
public:
  Vec3D();
  virtual ~Vec3D();

  inline double GetX() const { return pos[0]; } 
  inline double GetY() const { return pos[1]; } 
  inline double GetZ() const { return pos[2]; } 

  Vec3D& operator=(const Vec3D& ref_vec);

  double& operator[](int i) { return pos[i];}              
  const double& operator[](int i) const { return pos[i];}  

  friend Vec3D operator+(const Vec3D& v1,const Vec3D& v2);  
  friend Vec3D operator-(const Vec3D& v1,const Vec3D& v2);  
  friend Vec3D operator*(const double factor,const Vec3D& v);    
  
  double length() const; 
  double length2() const; 

  void SetX(const double x_new); 
  void SetY(const double y_new); 
  void SetZ(const double z_new); 

  int SetFromStr( const char* str); 

  void ScaleCoord(double scale ); 
  int normalize();                

  int RotatePt(Vec3D& still_pt,Vec3D& n, double cosa, double sina); 
  int Rotate(Vec3D& n, double cosa, double sina); 
        
// Geometry Calculations:

static double CalcTorsion( const Vec3D* atm1, const Vec3D* atm2,
                                                   const Vec3D* atm3, const Vec3D* atm4);  
static double CalcDihedral( const Vec3D* atm1, const Vec3D* atm2,
                                                    const Vec3D* atm3, const Vec3D* atm4); 
static double CalcAngle( const Vec3D* atm1, const Vec3D* atm2, const Vec3D* atm3); 
static double CalcDistance( const Vec3D* atm1, const Vec3D* atm2,  
                                                    const CoordUnits units = BOHR_U);

static int VecProduct( Vec3D& vprod, const Vec3D& vec1, const Vec3D& vec2); 
static double DotProduct( const Vec3D& vec1, const Vec3D& vec2); 
static int diff(Vec3D& c, const Vec3D& vec1, const Vec3D& vec2); 
static int sum (Vec3D& c, const Vec3D& vec1, const Vec3D& vec2); 

static int CalcHlxParams(const Vec3D& c0_1, const Vec3D& v1_1, const Vec3D& v2_1, const Vec3D& v3_1,
                         const Vec3D& c0_2, const Vec3D& v1_2, const Vec3D& v2_2, const Vec3D& v3_2,
                                                 double& shift, double& slide, double& rise,
                                                 double& tilt, double& roll,double& twist,
                                                 int idir=1); 




static int SetAtomPos( Vec3D* pptr, const Vec3D* ptr1, const Vec3D* pptr2, const Vec3D* pptr3,
                                           double dist, double val_angle, double dih_angle); 

};   

typedef Vec3D Point3D;
typedef vector<Vec3D> Vec3D_arr;

class PointIterator
{
public:

        virtual Vec3D* GetFirstPt() = 0; 
        virtual Vec3D* GetNextPt() = 0;  

//      virtual Vec3D* GetPtByIdx(int idx) = 0; //!< Get Point by index ( zero based ) 
//      virtual    int GetPtNum() = 0;          //!< Get total of number of points in the collection
};


class PointCollection
{
public:
    virtual PointIterator* GetPointIterator() = 0; 
    virtual int GetPtNum() = 0;                        

//  virtual HaString GetRef() const = 0;  //!< Get the text reference for a point collection
//      virtual bool FillRef(char* buf,int mode = 0) const = 0; //!< Write text reference for a point collection to buffer 

        int IsWithinRadius(Vec3D* pptr, double limit ); 

        static int Superimpose( PointCollection& grp1,  PointCollection& grp2, 
                                    HaMat_double& rot_mat,  HaVec_double& transl_vec, double& eps); 


};


extern "C" int rot_mat_to_euler(const HaMat_double& rmat, double& phi, double& cos_theta, double& psi);
extern "C" int euler_to_rot_mat(const double phi, const double cos_theta, const double psi, HaMat_double& rmat);


#endif /* !VEC3D_H */

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