Changeset 725869 for molecuilder/src/molecules.hpp

Timestamp:

May 21, 2008, 9:24:54 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

33c05d

Parents:

e9c14d

Message:

new header file for the vector class, new operators +=,*=,*,+

File:

• molecuilder/src/molecules.hpp (modified) (6 diffs)

molecuilder/src/molecules.hpp

@@ -22 +22 @@
 #include "helpers.hpp"
 #include "stackclass.hpp"
+#include "vector.hpp"
 
 class atom;
@@ -119 +120 @@
 #define RDET2(a0,a1,a2,a3) ((a0)*(a3)-(a1)*(a2))                      //!< hard-coded determinant of a 2x2 matrix
 
-/** Single vector.
- * basically, just a x[3] but with helpful functions
- */
-class vector {   
-  public:
-    double x[NDIM];
-
-  vector();
-  ~vector();
-
-  double Distance(const vector *y) const;
-  double PeriodicDistance(const vector *y, const double *cell_size) const;
-  double ScalarProduct(const vector *y) const;
-  double Projection(const vector *y) const;
-  double Norm() const ;
-  double Angle(vector *y) const;
-
-  void AddVector(const vector *y);
-  void SubtractVector(const vector *y);
-  void CopyVector(const vector *y);
-  void RotateVector(const vector *y, const double alpha);
-  void Zero(); 
-  void Normalize();
-  void Translate(const vector *x);
-  void Mirror(const vector *x);
-  void Scale(double **factor);
-  void Scale(double *factor);
-  void Scale(double factor);
-  void MatrixMultiplication(double *M);
-  void InverseMatrixMultiplication(double *M);
-  void KeepPeriodic(ofstream *out, double *matrix);
-  void LinearCombinationOfVectors(const vector *x1, const vector *x2, const vector *x3, double *factors);
-  
-  bool GetOneNormalVector(const vector *x1);
-  bool MakeNormalVector(const vector *y1);
-  bool MakeNormalVector(const vector *y1, const vector *y2);
-  bool MakeNormalVector(const vector *x1, const vector *x2, const vector *x3);
-  bool SolveSystem(vector *x1, vector *x2, vector *y, double alpha, double beta, double c);
-        bool LSQdistance(vector **vectors, int dim);
-
-  void AskPosition(double *cell_size, bool check);
-  bool Output(ofstream *out) const;
-};
-
-ofstream& operator<<(ofstream& ost, vector& m);
 
 /** Parameter structure for least square minimsation.
@@ -300 +256 @@
   /// Find atoms.
   atom * FindAtom(int Nr) const; 
-  atom * AskAtom(char *text);
+  atom * AskAtom(string text);
 
   /// Count and change present atoms' coordination.
@@ -306 +262 @@
   void CountElements();
   void CalculateOrbitals(class config &configuration);
+  bool CenterInBox(ofstream *out, vector *BoxLengths);
   void CenterEdge(ofstream *out, vector *max); 
   void CenterOrigin(ofstream *out, vector *max); 
@@ -335 +292 @@
   void ResetAllAtomNumbers();
   int CountCyclicBonds(ofstream *out);
-  char * GetColor(enum Shading color);
+  string GetColor(enum Shading color);
 
   molecule *CopyMolecule();
@@ -500 +457 @@
   void Load(char *filename, periodentafel *periode, molecule *mol);
   void LoadOld(char *filename, periodentafel *periode, molecule *mol);
-  void RetrieveConfigPathAndName(char *filename);
+  void RetrieveConfigPathAndName(char * filename);
   bool Save(ofstream *file, periodentafel *periode, molecule *mol) const;
   void Edit(molecule *mol);
   bool GetIsAngstroem() const;
   char *GetDefaultPath() const;
-  void config::SetDefaultPath(const char *path);
+  void SetDefaultPath(const char *path);
 };