Changeset f39735 for molecuilder/src/vector.hpp

Timestamp:

Jul 23, 2009, 1:45:24 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

47548d

Parents:

560995 (diff), 1b2aa1 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Frederik Heber <heber@…> (07/23/09 12:34:47)

git-committer:

Frederik Heber <heber@…> (07/23/09 13:45:24)

Message:

Merge branch 'MultipleMolecules'

Conflicts:

molecuilder/src/analyzer.cpp
molecuilder/src/atom.cpp
molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/datacreator.hpp
molecuilder/src/helpers.cpp
molecuilder/src/joiner.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/molecules.cpp
molecuilder/src/molecules.hpp
molecuilder/src/parser.cpp
molecuilder/src/parser.hpp
molecuilder/src/vector.cpp
molecuilder/src/verbose.cpp

merges:

• analyzer.cpp: all from HEAD, Hessian stuff
• atom.cpp: ostream & operator << (ostream &ost, const atom &a), 2nd param is const
• boundary.cpp: DoSingleStepOutput, VRMLSUffix, HULLEPSILON, Get_center_of_sphere(), Find_next_suitable_point_via_Angle_of_Sphere() and all of tesselation stuff from MultipleMolecules; DoRaster3DOutput, ~BoundaryLineSet(), ~Tesselation() from HEAD; write_raster3d_file with some changes from MultipleMolecules
• boundary.hpp: all from MultipleMolecules
• builder.cpp: all in ParseCommandLineOptions() from MultipleMolecules
• config.cpp: all from HEAD, is stuff from ThermoStat and ConstrainedMD
• datacreator.hpp: all from HEAD, Hessian stuff
• helpers.cpp: all from HEAD, ReAlloc() differed just by indentation
• moleculelist.cpp: all from MultipleMolecules, has to do with introduced molecule centers
• molecules.cpp: all from HEAD, was ConstrainedMD stuff
• molecules.hpp: ConstrainedMD and VerletForceIntegration from HEAD, moleculelist stuff from MultipleMolecules
• parser.cpp: all from HEAD, ColumnCounter is *ColumnCounter there
• parser.hpp: all from HEAD
• vector.cpp: completely from MultipleMolecules (more lines)
• verbose.cpp: all from HEAD

compilation fixes:

• CheckPresenceOfTriangle() from MultipleMolecules
• MoleculeListClass::ListOfMolecules has changed to STL list, hence use insert(), ReturnIndex() and MoleculeListClass::OutputConfigForListOfFragments
• MoleculeListClass::OutputConfigForListOfFragments() had fragmentprefix instead of FRAGMENTPREFIX
• parser.hpp: EnergyMatrix::ParseIndices() declaration was missing

File:

• molecuilder/src/vector.hpp (modified) (1 diff)

molecuilder/src/vector.hpp

@@ -8 +8 @@
  */
 class Vector {
-  public:
-    double x[NDIM];
+        public:
+                double x[NDIM];
 
-  Vector();
-  Vector(double x1, double x2, double x3);
-  ~Vector();
+        Vector();
+        Vector(double x1, double x2, double x3);
+        ~Vector();
 
-  double Distance(const Vector *y) const;
-  double DistanceSquared(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(const Vector *y) const;
+        double Distance(const Vector *y) const;
+        double DistanceSquared(const Vector *y) const;
+        double PeriodicDistance(const Vector *y, const double *cell_size) const;
+        double PeriodicDistanceSquared(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(const 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 VectorProduct(const Vector *y);
-  void ProjectOntoPlane(const Vector *y);
-  void Zero();
-  void One(double one);
-  void Init(double x1, double x2, double x3);
-  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);
-
-  double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
-  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;
+        void AddVector(const Vector *y);
+        void SubtractVector(const Vector *y);
+        void CopyVector(const Vector *y);
+        void RotateVector(const Vector *y, const double alpha);
+        void VectorProduct(const Vector *y);
+        void ProjectOntoPlane(const Vector *y);
+        void Zero();
+        void One(double one);
+        void Init(double x1, double x2, double x3);
+        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);
+        double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
+        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;
 };