Changeset b11d3b

Timestamp:

Mar 1, 2010, 8:28:00 PM (15 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:

821907

Parents:

775d133

git-author:

Frederik Heber <heber@…> (03/01/10 20:24:45)

git-committer:

Frederik Heber <heber@…> (03/01/10 20:28:00)

Message:

Added operators and state checkers to GSLVector.

• added operators +,-,*, +=, -=, *=, == and =
• added IsZero() and IsOne().
• gslvectorunittest extended with state and operator test.

Signed-off-by: Frederik Heber <heber@…>

Location:

src

Files:

• gslvector.cpp (modified) (7 diffs)
• gslvector.hpp (modified) (3 diffs)
• unittests/gslvectorunittest.cpp (modified) (1 diff)
• unittests/gslvectorunittest.hpp (modified) (2 diffs)

src/gslvector.cpp ¶

@@ -6 +6 @@
  */
 
+#include <cassert>
+#include <cmath>
+
 #include "gslvector.hpp"
+#include "defs.hpp"
 
 /** Constructor of class GSLVector.
@@ -27 +31 @@
 };
 
+/** Copy constructor of class GSLVector.
+ * Allocates GSL structures and copies components from \a *src.
+ * \param *src source vector
+ */
+GSLVector::GSLVector(const GSLVector & src) : dimension(src.dimension)
+{
+  vector = gsl_vector_alloc(dimension);
+  gsl_vector_memcpy (vector, src.vector);
+};
+
 /** Destructor of class GSLVector.
  * Frees GSL structures
@@ -33 +47 @@
 {
   gsl_vector_free(vector);
-  dimension = 0;
 };
 
@@ -52 +65 @@
  * \return  m-th element of vector
  */
-double GSLVector::Get(size_t m)
+double GSLVector::Get(size_t m) const
 {
   return gsl_vector_get (vector, m);
@@ -72 +85 @@
  * \return pointer to \a m-th element
  */
-double *GSLVector::Pointer(size_t m)
+double *GSLVector::Pointer(size_t m) const
 {
   return gsl_vector_ptr (vector, m);
@@ -82 +95 @@
  * \return const pointer to \a m-th element
  */
-const double *GSLVector::const_Pointer(size_t m)
+const double *GSLVector::const_Pointer(size_t m) const
 {
   return gsl_vector_const_ptr (vector, m);
+};
+
+/** Returns the dimension of the vector.
+ * \return dimension of vector
+ */
+#ifdef HAVE_INLINE
+inline
+#endif
+size_t GSLVector::GetDimension() const
+{
+  return dimension;
 };
 
@@ -128 +152 @@
   return gsl_vector_reverse (vector);
 };
+
+
+/* ========================== Operators =============================== */
+/** Compares GSLVector \a to GSLVector \a b component-wise.
+ * \param a base GSLVector
+ * \param b GSLVector components to add
+ * \return a == b
+ */
+bool operator==(const GSLVector& a, const GSLVector& b)
+{
+  bool status = true;
+  assert(a.GetDimension() == b.GetDimension() && "Dimenions of GSLVectors to compare differ");
+  for (size_t i=0;i<a.GetDimension();i++)
+    status = status && (fabs(a.Get(i) - b.Get(i)) < MYEPSILON);
+  return status;
+};
+
+/** Sums GSLVector \a to this lhs component-wise.
+ * \param a base GSLVector
+ * \param b GSLVector components to add
+ * \return lhs + a
+ */
+const GSLVector& operator+=(GSLVector& a, const GSLVector& b)
+{
+  assert(a.GetDimension() == b.GetDimension() && "Dimenions of GSLVectors to compare differ");
+  for (size_t i=0;i<a.GetDimension();i++)
+    a.Set(i,a.Get(i)+b.Get(i));
+  return a;
+};
+
+/** Subtracts GSLVector \a from this lhs component-wise.
+ * \param a base GSLVector
+ * \param b GSLVector components to add
+ * \return lhs - a
+ */
+const GSLVector& operator-=(GSLVector& a, const GSLVector& b)
+{
+  assert(a.GetDimension() == b.GetDimension() && "Dimenions of GSLVectors to compare differ");
+  for (size_t i=0;i<a.GetDimension();i++)
+    a.Set(i,a.Get(i)-b.Get(i));
+  return a;
+};
+
+/** factor each component of \a a times a double \a m.
+ * \param a base GSLVector
+ * \param m factor
+ * \return lhs.Get(i) * m
+ */
+const GSLVector& operator*=(GSLVector& a, const double m)
+{
+  for (size_t i=0;i<a.GetDimension();i++)
+    a.Set(i,a.Get(i)*m);
+  return a;
+};
+
+/** Sums two GSLVectors \a  and \b component-wise.
+ * \param a first GSLVector
+ * \param b second GSLVector
+ * \return a + b
+ */
+GSLVector const operator+(const GSLVector& a, const GSLVector& b)
+{
+  GSLVector x(a);
+  for (size_t i=0;i<a.GetDimension();i++)
+    x.Set(i,a.Get(i)+b.Get(i));
+  return x;
+};
+
+/** Subtracts GSLVector \a from \b component-wise.
+ * \param a first GSLVector
+ * \param b second GSLVector
+ * \return a - b
+ */
+GSLVector const operator-(const GSLVector& a, const GSLVector& b)
+{
+  assert(a.GetDimension() == b.GetDimension() && "Dimenions of GSLVectors to compare differ");
+  GSLVector x(a);
+  for (size_t i=0;i<a.GetDimension();i++)
+    x.Set(i,a.Get(i)-b.Get(i));
+  return x;
+};
+
+/** Factors given GSLVector \a a times \a m.
+ * \param a GSLVector
+ * \param m factor
+ * \return m * a
+ */
+GSLVector const operator*(const GSLVector& a, const double m)
+{
+  GSLVector x(a);
+  for (size_t i=0;i<a.GetDimension();i++)
+    x.Set(i,a.Get(i)*m);
+  return x;
+};
+
+/** Factors given GSLVector \a a times \a m.
+ * \param m factor
+ * \param a GSLVector
+ * \return m * a
+ */
+GSLVector const operator*(const double m, const GSLVector& a )
+{
+  GSLVector x(a);
+  for (size_t i=0;i<a.GetDimension();i++)
+    x.Set(i,a.Get(i)*m);
+  return x;
+};
+
+ostream& operator<<(ostream& ost, const GSLVector& m)
+{
+  ost << "(";
+  for (size_t i=0;i<m.GetDimension();i++) {
+    ost << m.Get(i);
+    if (i != 2)
+      ost << ",";
+  }
+  ost << ")";
+  return ost;
+};
+
+/* ====================== Checking State ============================ */
+/** Checks whether vector has all components zero.
+ * @return true - vector is zero, false - vector is not
+ */
+bool GSLVector::IsZero() const
+{
+  return (fabs(Get(0))+fabs(Get(1))+fabs(Get(2)) < MYEPSILON);
+};
+
+/** Checks whether vector has length of 1.
+ * @return true - vector is normalized, false - vector is not
+ */
+bool GSLVector::IsOne() const
+{
+  double NormValue = 0.;
+  for (size_t i=dimension;--i;)
+    NormValue += Get(i)*Get(i);
+  return (fabs(NormValue - 1.) < MYEPSILON);
+};
+

src/gslvector.hpp ¶

@@ -18 +18 @@
 #endif
 
+#include <iostream>
 #include <gsl/gsl_vector.h>
 
@@ -32 +33 @@
   GSLVector(size_t m);
   GSLVector(const GSLVector * const src);
+  GSLVector(const GSLVector & src);
   ~GSLVector();
 
   // Accessing
   void SetFromDoubleArray(double *x);
-  double Get(size_t m);
+  double Get(size_t m) const;
   void Set(size_t m, double x);
-  double *Pointer(size_t m);
-  const double *const_Pointer(size_t m);
+  double *Pointer(size_t m) const;
+  const double *const_Pointer(size_t m) const;
+  size_t GetDimension() const;
 
   // Initializing
@@ -50 +53 @@
   int Reverse();
 
+  // checking state
+  bool IsZero() const;
+  bool IsOne() const;
+
 private:
   gsl_vector *vector;
 
-  size_t dimension;
+  const size_t dimension;
 };
+
+ostream & operator << (ostream& ost, const GSLVector &m);
+bool operator==(const GSLVector& a, const GSLVector& b);
+const GSLVector& operator+=(GSLVector& a, const GSLVector& b);
+const GSLVector& operator-=(GSLVector& a, const GSLVector& b);
+const GSLVector& operator*=(GSLVector& a, const double m);
+GSLVector const operator*(const GSLVector& a, const double m);
+GSLVector const operator*(const double m, const GSLVector& a);
+GSLVector const operator+(const GSLVector& a, const GSLVector& b);
+GSLVector const operator-(const GSLVector& a, const GSLVector& b);
+
 
 

src/unittests/gslvectorunittest.cpp ¶

@@ -115 +115 @@
 
 
+/** UnitTest for operators.
+ */
+void GSLVectorTest::OperatorIsTest()
+{
+  GSLVector zero(3);
+  GSLVector unit(3);
+  zero.SetZero();
+  unit.SetZero();
+  unit.Set(1,1.);
+  // summation and scaling
+  CPPUNIT_ASSERT_EQUAL( true, unit.IsOne() );
+  CPPUNIT_ASSERT_EQUAL( false, zero.IsOne() );
+  CPPUNIT_ASSERT_EQUAL( false, unit.IsZero() );
+  CPPUNIT_ASSERT_EQUAL( true, zero.IsZero() );
+};
+
+/** UnitTest for operators.
+ */
+void GSLVectorTest::OperatorAlgebraTest()
+{
+  GSLVector zero(3);
+  GSLVector unit(3);
+  zero.SetZero();
+  unit.SetZero();
+  unit.Set(1,1.);
+  // summation and scaling
+  CPPUNIT_ASSERT_EQUAL( true, (zero+unit).IsOne() );
+  CPPUNIT_ASSERT_EQUAL( true, (zero+unit).IsOne() );
+  CPPUNIT_ASSERT_EQUAL( true, (zero-unit).IsOne() );
+  CPPUNIT_ASSERT_EQUAL( false, (zero-unit).IsZero() );
+  CPPUNIT_ASSERT_EQUAL( true, (zero+zero).IsZero() );
+  CPPUNIT_ASSERT_EQUAL( false, (unit*0.98).IsOne() );
+  CPPUNIT_ASSERT_EQUAL( false, (0.98*unit).IsOne() );
+  CPPUNIT_ASSERT_EQUAL( true, (unit*1.).IsOne() );
+  CPPUNIT_ASSERT_EQUAL( true, (1.*unit).IsOne() );
+
+  CPPUNIT_ASSERT_EQUAL( unit, (zero+unit) );
+  CPPUNIT_ASSERT_EQUAL( zero, (zero+zero) );
+  CPPUNIT_ASSERT_EQUAL( unit, (unit+zero) );
+
+  unit += zero;
+  CPPUNIT_ASSERT_EQUAL( true, unit.IsOne() );
+  unit *= 1.;
+  CPPUNIT_ASSERT_EQUAL( true, unit.IsOne() );
+};
+
 /********************************************** Main routine **************************************/
 

src/unittests/gslvectorunittest.hpp ¶

@@ -22 +22 @@
     CPPUNIT_TEST (CopyTest );
     CPPUNIT_TEST (ExchangeTest );
+    CPPUNIT_TEST (OperatorAlgebraTest );
+    CPPUNIT_TEST (OperatorIsTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -32 +34 @@
     void CopyTest();
     void ExchangeTest();
+    void OperatorIsTest();
+    void OperatorAlgebraTest();
 
 private: