Changeset 342f33f

Timestamp:

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

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

cf2de5

Parents:

98b1d2

Message:

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

Location:

src

Files:

• molecules.hpp (modified) (6 diffs)
• vector.cpp (modified) (4 diffs)
• vector.hpp (added)

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);
 };
 

src/vector.cpp

@@ -182 +182 @@
 };
 
+/** Sums vector \a to this lhs component-wise.
+ * \param a base vector
+ * \param b vector components to add
+ * \return lhs + a
+ */
+vector& operator+=(vector& a, const vector& b)
+{
+  a.AddVector(&b);
+  return a;
+};
+/** factor each component of \a a times a double \a m.
+ * \param a base vector
+ * \param m factor
+ * \return lhs.x[i] * m
+ */
+vector& operator*=(vector& a, const double m)
+{
+  a.Scale(m);
+  return a;
+};
+
+/** Sums two vectors \a  and \b component-wise.
+ * \param a first vector 
+ * \param b second vector
+ * \return a + b
+ */
+vector& operator+(const vector& a, const vector& b)
+{
+  vector *x = new vector;
+  x->CopyVector(&a);
+  x->AddVector(&b);
+  return *x;
+};
+
+/** Factors given vector \a a times \a m.
+ * \param a vector 
+ * \param m factor
+ * \return a + b
+ */
+vector& operator*(const vector& a, const double m)
+{
+  vector *x = new vector;
+  x->CopyVector(&a);
+  x->Scale(m);
+  return *x;
+};
+
 /** Prints a 3dim vector.
  * prints no end of line.
@@ -213 +260 @@
 {
   for (int i=0;i<NDIM;i++)
-    this->x[i] *= (*factor)[i];
+    x[i] *= (*factor)[i];
 };
 
@@ -219 +266 @@
 {
   for (int i=0;i<NDIM;i++)
-    this->x[i] *= *factor;
+    x[i] *= *factor;
 };
 
@@ -225 +272 @@
 {
   for (int i=0;i<NDIM;i++)
-    this->x[i] *= factor;
+    x[i] *= factor;
 };