matrix.h
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00025 #ifndef GCU_MATRIX_H
00026 #define GCU_MATRIX_H
00027
00028 #include <openbabel/math/vector3.h>
00029
00031 namespace gcu
00032 {
00033
00034 class Vector;
00035
00046 enum MatrixType {euler, antieuler, rotation};
00047
00051 class Matrix
00052 {
00053 public:
00054
00058 Matrix ();
00063 Matrix (double d);
00064 Matrix (double d[3][3]);
00069 Matrix (Matrix const &m);
00070
00071 Matrix (Vector const &v1, Vector const &v2, Vector const &v3, bool as_rows = true);
00075 virtual ~Matrix ();
00094 Matrix (double Psi, double Theta, double Phi, MatrixType Type);
00108 Matrix (double x11, double x12, double x13, double x21, double x22, double x23, double x31, double x32, double x33);
00114 Matrix& operator* (Matrix const &cMat) const;
00120 Matrix& operator= (Matrix const &cMat);
00128 void Euler (double& Psi, double& Theta, double& Phi);
00137 void Transform (double &dx, double &dy , double &dz) const;
00138 Vector operator* (Vector const &v) const;
00139 OpenBabel::vector3 operator* (OpenBabel::vector3 const &v) const;
00140 double &operator() (unsigned i, unsigned j) {return x[i][j];}
00141 double operator() (unsigned i, unsigned j) const {return x[i][j];}
00142
00143 private:
00144 double x[3][3];
00145 };
00146
00150 class GLMatrix
00151 {
00152 public:
00156 GLMatrix ();
00160 virtual ~GLMatrix ();
00161
00167 double &operator() (int i, int j) {return x[i][j];}
00171 double *array () {return (double*) x;}
00172
00173 private:
00174 double x[4][4];
00175 };
00176
00177 }
00178
00179 #endif //GCRYSTAL_MATRIX_H