Changeset 6b020f

Timestamp:

Feb 24, 2011, 6:15:00 PM (14 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:

1b558c

Parents:

056e70

git-author:

Frederik Heber <heber@…> (02/24/11 13:24:46)

git-committer:

Frederik Heber <heber@…> (02/24/11 18:15:00)

Message:

AtomInfo::getter and setter's step is now unsigned int.

Location:

src

Files:

• atom_atominfo.cpp (modified) (11 diffs)
• atom_atominfo.hpp (modified) (9 diffs)

src/atom_atominfo.cpp

@@ -92 +92 @@
 }
 
-const double& AtomInfo::atStep(size_t i, int _step) const
+const double& AtomInfo::atStep(size_t i, unsigned int _step) const
 {
   ASSERT(AtomicPosition.size() > _step,
@@ -113 +113 @@
 }
 
-const Vector& AtomInfo::getPositionAtStep(const int _step) const
+const Vector& AtomInfo::getPositionAtStep(const unsigned int _step) const
 {
   ASSERT(_step < AtomicPosition.size(),
@@ -148 +148 @@
 }
 
-const Vector& AtomInfo::getAtomicVelocityAtStep(const int _step) const
+const Vector& AtomInfo::getAtomicVelocityAtStep(const unsigned int _step) const
 {
   ASSERT(_step < AtomicVelocity.size(),
@@ -162 +162 @@
 }
 
-void AtomInfo::setAtomicVelocityAtStep(const int _step, const Vector &_newvelocity)
+void AtomInfo::setAtomicVelocityAtStep(const unsigned int _step, const Vector &_newvelocity)
 {
   ASSERT(_step <= AtomicVelocity.size(),
       "AtomInfo::setAtomicVelocityAtStep() - Access out of range.");
-  if(_step < (int)AtomicVelocity.size()) {
+  if(_step < AtomicVelocity.size()) {
     AtomicVelocity[_step] = _newvelocity;
-  } else if (_step == (int)AtomicVelocity.size()) {
+  } else if (_step == AtomicVelocity.size()) {
     AtomicVelocity.push_back(_newvelocity);
   }
@@ -180 +180 @@
 }
 
-const Vector& AtomInfo::getAtomicForceAtStep(const int _step) const
+const Vector& AtomInfo::getAtomicForceAtStep(const unsigned int _step) const
 {
   ASSERT(_step < AtomicForce.size(),
@@ -194 +194 @@
 }
 
-void AtomInfo::setAtomicForceAtStep(const int _step, const Vector &_newforce)
-{
-  const int size = AtomicForce.size();
+void AtomInfo::setAtomicForceAtStep(const unsigned int _step, const Vector &_newforce)
+{
+  const unsigned int size = AtomicForce.size();
   ASSERT(_step <= size,
       "AtomInfo::setAtomicForce() - Access out of range.");
@@ -224 +224 @@
 }
 
-void AtomInfo::setPositionAtStep(int _step, const Vector& _vector)
+void AtomInfo::setPositionAtStep(unsigned int _step, const Vector& _vector)
 {
   ASSERT(_step <= AtomicPosition.size(),
       "AtomInfo::setPosition() - Access out of range.");
-  if(_step < (int)AtomicPosition.size()) {
+  if(_step < AtomicPosition.size()) {
     AtomicPosition[_step] = _vector;
-  } else if (_step == (int)AtomicPosition.size()) {
+  } else if (_step == AtomicPosition.size()) {
     AtomicPosition.push_back(_vector);
   }
@@ -351 +351 @@
  *  returns the kinetic energy of this atom at a given time step
  */
-double AtomInfo::getKineticEnergy(unsigned int _step) const{
+double AtomInfo::getKineticEnergy(const unsigned int _step) const{
   ASSERT(_step < AtomicPosition.size(),
       "AtomInfo::getKineticEnergy() - Access out of range.");
@@ -357 +357 @@
 }
 
-Vector AtomInfo::getMomentum(unsigned int _step) const{
+Vector AtomInfo::getMomentum(const unsigned int _step) const{
   ASSERT(_step < AtomicPosition.size(),
       "AtomInfo::getMomentum() - Access out of range.");
@@ -390 +390 @@
  * \param src index of source step
  */
-void AtomInfo::CopyStepOnStep(int dest, int src)
+void AtomInfo::CopyStepOnStep(const unsigned int dest, const unsigned int src)
 {
   if (dest == src)  // self assignment check
@@ -412 +412 @@
  * \param *Force matrix with forces
  */
-void AtomInfo::VelocityVerletUpdate(int nr, int NextStep, config *configuration, ForceMatrix *Force, const size_t offset)
+void AtomInfo::VelocityVerletUpdate(int nr, const unsigned int NextStep, config *configuration, ForceMatrix *Force, const size_t offset)
 {
   // update force

src/atom_atominfo.hpp

@@ -83 +83 @@
    * @return constant reference to AtomicVelocity
    */
-  const Vector& getAtomicVelocityAtStep(const int _step) const;
+  const Vector& getAtomicVelocityAtStep(const unsigned int _step) const;
   /** Setter for AtomicVelocity.
    *
@@ -96 +96 @@
    * @param _newvelocity new velocity to set
    */
-  void setAtomicVelocityAtStep(const int _step, const Vector &_newvelocity);
+  void setAtomicVelocityAtStep(const unsigned int _step, const Vector &_newvelocity);
 
   /** Getter for AtomicForce.
@@ -110 +110 @@
    * @return constant reference to AtomicForce
    */
-  const Vector& getAtomicForceAtStep(const int _step) const;
+  const Vector& getAtomicForceAtStep(const unsigned int _step) const;
   /** Setter for AtomicForce.
    *
@@ -123 +123 @@
    * @param _newvelocity new force vector to set
    */
-  void setAtomicForceAtStep(const int _step, const Vector &_newforce);
+  void setAtomicForceAtStep(const unsigned int _step, const Vector &_newforce);
 
   /** Getter for FixedIon.
@@ -165 +165 @@
    * @return atomic position at time step _step
    */
-  const double& atStep(size_t i, int _step) const;
+  const double& atStep(size_t i, unsigned int _step) const;
   /** Setter for AtomicPosition.
    *
@@ -180 +180 @@
    * @param value value to set to
    */
-  void setAtStep(size_t i, int _step, const double value);
+  void setAtStep(size_t i, unsigned int _step, const double value);
   /** Getter for AtomicPosition.
    *
@@ -193 +193 @@
    * @return atomic position at time step _step
    */
-  const Vector& getPositionAtStep(int _step) const;
+  const Vector& getPositionAtStep(unsigned int _step) const;
 
   // Assignment operator
@@ -208 +208 @@
    * @param _vector new position to set for time step _step
    */
-  void setPositionAtStep(int _step, const Vector& _vector);
+  void setPositionAtStep(const unsigned int _step, const Vector& _vector);
   class VectorInterface &operator=(const Vector& _vector);
 
@@ -233 +233 @@
   void ResizeTrajectory(size_t MaxSteps);
   size_t getTrajectorySize() const;
-  void CopyStepOnStep(int dest, int src);
-  void VelocityVerletUpdate(int nr, int MDSteps, config *configuration, ForceMatrix *Force, const size_t offset);
-  double getKineticEnergy(unsigned int step) const;
-  Vector getMomentum(unsigned int step) const;
+  void CopyStepOnStep(const unsigned int dest, const unsigned int src);
+  void VelocityVerletUpdate(int nr, const unsigned int MDSteps, config *configuration, ForceMatrix *Force, const size_t offset);
+  double getKineticEnergy(const unsigned int step) const;
+  Vector getMomentum(const unsigned int step) const;
   double getMass() const;