Changeset 1bd79e for src/SingleVector.cpp

Timestamp:

Apr 15, 2010, 10:54:26 AM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

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, Candidate_v1.7.0, 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:

753f02

Parents:

273382

Message:

Changed implementation of Vector to forward operations to contained objects

File:

• src/SingleVector.cpp (modified) (20 diffs)

src/SingleVector.cpp

@@ -21 +21 @@
 #include <gsl/gsl_vector.h>
 
+#include <iostream>
+
+using namespace std;
+
 /************************************ Functions for class vector ************************************/
 
 /** Constructor of class vector.
  */
-SingleVector::SingleVector()
+SingleVector::SingleVector() :
+  Vector(Baseconstructor())
 {
   x[0] = x[1] = x[2] = 0.;
@@ -32 +37 @@
 /** Constructor of class vector.
  */
-SingleVector::SingleVector(const double x1, const double x2, const double x3)
+SingleVector::SingleVector(const double x1, const double x2, const double x3) :
+  Vector(Baseconstructor())
 {
   x[0] = x1;
@@ -42 +48 @@
  * Copy constructor
  */
-SingleVector::SingleVector(const Vector& src)
+SingleVector::SingleVector(const Vector& src) :
+  Vector(Baseconstructor())
 {
   x[0] = src[0];
@@ -49 +56 @@
 }
 
-/**
- * Assignment operator
- */
-Vector& SingleVector::operator=(const Vector& src){
-  // check for self assignment
-  if(&src!=this){
-    x[0] = src[0];
-    x[1] = src[1];
-    x[2] = src[2];
-  }
-  return *this;
+SingleVector* SingleVector::clone() const{
+  return new SingleVector(x[0],x[1],x[2]);
 }
 
@@ -76 +74 @@
     res += (x[i]-y[i])*(x[i]-y[i]);
   return (res);
-};
-
-/** Calculates distance between this and another vector.
- * \param *y array to second vector
- * \return \f$| x - y |\f$
- */
-double SingleVector::Distance(const Vector &y) const
-{
-  double res = 0.;
-  for (int i=NDIM;i--;)
-    res += (x[i]-y[i])*(x[i]-y[i]);
-  return (sqrt(res));
 };
 
@@ -173 +159 @@
 //  bool flag = false;
   //vector Shifted, TranslationVector;
-  Vector TestVector;
 //  Log() << Verbose(1) << "Begin of KeepPeriodic." << endl;
 //  Log() << Verbose(2) << "Vector is: ";
 //  Output(out);
 //  Log() << Verbose(0) << endl;
-  TestVector = *this;
+  SingleVector TestVector(*this);
   TestVector.InverseMatrixMultiplication(matrix);
   for(int i=NDIM;i--;) { // correct periodically
@@ -208 +193 @@
 
 
+void SingleVector::AddVector(const Vector &y) {
+  for(int i=NDIM;i--;)
+    x[i] += y[i];
+}
+
+void SingleVector::SubtractVector(const Vector &y){
+  for(int i=NDIM;i--;)
+    x[i] -= y[i];
+}
+
 /** Calculates VectorProduct between this and another vector.
  *  -# returns the Product in place of vector from which it was initiated
@@ -216 +211 @@
 void SingleVector::VectorProduct(const Vector &y)
 {
-  Vector tmp;
+  SingleVector tmp;
   tmp[0] = x[1]* (y[2]) - x[2]* (y[1]);
   tmp[1] = x[2]* (y[0]) - x[0]* (y[2]);
   tmp[2] = x[0]* (y[1]) - x[1]* (y[0]);
-  (*this) = tmp;
+  CopyVector(tmp);
 };
 
@@ -245 +240 @@
 double SingleVector::DistanceToPlane(const Vector &PlaneNormal, const Vector &PlaneOffset) const
 {
-  Vector temp;
-
   // first create part that is orthonormal to PlaneNormal with withdraw
-  temp = (*this )- PlaneOffset;
+  Vector temp = VecFromRep(this)- PlaneOffset;
   temp.MakeNormalTo(PlaneNormal);
   temp.Scale(-1.);
   // then add connecting vector from plane to point
-  temp += (*this)-PlaneOffset;
+  temp += VecFromRep(this)-PlaneOffset;
   double sign = temp.ScalarProduct(PlaneNormal);
   if (fabs(sign) > MYEPSILON)
@@ -282 +275 @@
 
   return helper;
-};
-
-/** Calculates norm of this vector.
- * \return \f$|x|\f$
- */
-double SingleVector::Norm() const
-{
-  double res = 0.;
-  for (int i=NDIM;i--;)
-    res += this->x[i]*this->x[i];
-  return (sqrt(res));
-};
-
-/** Calculates squared norm of this vector.
- * \return \f$|x|^2\f$
- */
-double SingleVector::NormSquared() const
-{
-  return (ScalarProduct(*this));
-};
-
-/** Normalizes this vector.
- */
-void SingleVector::Normalize()
-{
-  double res = 0.;
-  for (int i=NDIM;i--;)
-    res += this->x[i]*this->x[i];
-  if (fabs(res) > MYEPSILON)
-    res = 1./sqrt(res);
-  Scale(&res);
-};
-
-/** Zeros all components of this vector.
- */
-void SingleVector::Zero()
-{
-  for (int i=NDIM;i--;)
-    this->x[i] = 0.;
-};
-
-/** Zeros all components of this vector.
- */
-void SingleVector::One(const double one)
-{
-  for (int i=NDIM;i--;)
-    this->x[i] = one;
-};
-
-/** Initialises all components of this vector.
- */
-void SingleVector::Init(const double x1, const double x2, const double x3)
-{
-  x[0] = x1;
-  x[1] = x2;
-  x[2] = x3;
 };
 
@@ -410 +347 @@
 }
 
-double& SingleVector::at(size_t i){
-  return (*this)[i];
-}
-
-const double& SingleVector::at(size_t i) const{
-  return (*this)[i];
-}
-
 double* SingleVector::get(){
   return x;
@@ -424 +353 @@
  * \param *factor pointer to scaling factor
  */
-void SingleVector::Scale(const double ** const factor)
-{
-  for (int i=NDIM;i--;)
-    x[i] *= (*factor)[i];
-};
-
-void SingleVector::Scale(const double * const factor)
-{
-  for (int i=NDIM;i--;)
-    x[i] *= *factor;
+void SingleVector::ScaleAll(const double *factor)
+{
+  for (int i=NDIM;i--;)
+    x[i] *= factor[i];
 };
 
@@ -440 +363 @@
   for (int i=NDIM;i--;)
     x[i] *= factor;
-};
-
-/** Translate atom by given vector.
- * \param trans[] translation vector.
- */
-void SingleVector::Translate(const Vector &trans)
-{
-  for (int i=NDIM;i--;)
-    x[i] += trans[i];
 };
 
@@ -474 +388 @@
 void SingleVector::MatrixMultiplication(const double * const M)
 {
-  Vector C;
+  SingleVector C;
   // do the matrix multiplication
   C[0] = M[0]*x[0]+M[3]*x[1]+M[6]*x[2];
@@ -480 +394 @@
   C[2] = M[2]*x[0]+M[5]*x[1]+M[8]*x[2];
 
-  *this = C;
+  CopyVector(C);
 };
 
@@ -488 +402 @@
 bool SingleVector::InverseMatrixMultiplication(const double * const A)
 {
-  Vector C;
+  SingleVector C;
   double B[NDIM*NDIM];
   double detA = RDET3(A);
@@ -511 +425 @@
     C[2] = B[2]*x[0]+B[5]*x[1]+B[8]*x[2];
 
-    *this = C;
+    CopyVector(C);
     return true;
   } else {
@@ -518 +432 @@
 };
 
-
-/** Creates this vector as the b y *factors' components scaled linear combination of the given three.
- * this vector = x1*factors[0] + x2* factors[1] + x3*factors[2]
- * \param *x1 first vector
- * \param *x2 second vector
- * \param *x3 third vector
- * \param *factors three-component vector with the factor for each given vector
- */
-void SingleVector::LinearCombinationOfVectors(const Vector &x1, const Vector &x2, const Vector &x3, const double * const factors)
-{
-  for(int i=NDIM;i--;)
-    x[i] = factors[0]*x1[i] + factors[1]*x2[i] + factors[2]*x3[i];
-};
 
 /** Mirrors atom against a given plane.
@@ -615 +516 @@
 bool SingleVector::IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const
 {
-  Vector a = (*this) - offset;
+  Vector a = VecFromRep(this);
+  a -= offset;
   a.InverseMatrixMultiplication(parallelepiped);
   bool isInside = true;
@@ -624 +526 @@
   return isInside;
 }
+
+
+void SingleVector::CopyVector(SingleVector& vec) {
+  for(int i =NDIM; i--;)
+    x[i]=vec.x[i];
+}
+
+bool SingleVector::isBaseClass() const{
+  return false;
+}