Changeset 086070 for src/Potentials

Timestamp:

Feb 24, 2013, 12:57:26 PM (12 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:

4ffbb7

Parents:

c92c0d

git-author:

Frederik Heber <heber@…> (11/25/12 20:01:48)

git-committer:

Frederik Heber <heber@…> (02/24/13 12:57:26)

Message:

Moved all setParameters() from header files into module.

• also each now assert that setParameters() equal getParameters().

Location:

src/Potentials/Specifics

Files:

• ManyBodyPotential_Tersoff.cpp (modified) (1 diff)
• ManyBodyPotential_Tersoff.hpp (modified) (2 diffs)
• PairPotential_Angle.cpp (modified) (2 diffs)
• PairPotential_Angle.hpp (modified) (1 diff)
• PairPotential_Harmonic.cpp (modified) (1 diff)
• PairPotential_Harmonic.hpp (modified) (1 diff)
• PairPotential_Morse.cpp (modified) (1 diff)
• PairPotential_Morse.hpp (modified) (1 diff)

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -105 +105 @@
   params[h] = _h;
   params[offset] = _offset;
+}
+
+void ManyBodyPotential_Tersoff::setParameters(const parameters_t &_params)
+{
+  const size_t paramsDim = _params.size();
+  ASSERT( paramsDim <= getParameterDimension(),
+      "ManyBodyPotential_Tersoff::setParameters() - we need not more than "
+      +toString(getParameterDimension())+" parameters.");
+  for (size_t i=0; i< paramsDim; ++i)
+    params[i] = _params[i];
+
+#ifndef NDEBUG
+  parameters_t check_params(getParameters());
+  check_params.resize(paramsDim); // truncate to same size
+  ASSERT( check_params == _params,
+      "ManyBodyPotential_Tersoff::setParameters() - failed, mismatch in to be set "
+      +toString(_params)+" and set "+toString(check_params)+" params.");
+#endif
 }
 

src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

@@ -17 +17 @@
 #include <cmath>
 #include <limits>
-
-#include "CodePatterns/Assert.hpp"
 
 #include "Potentials/EmpiricalPotential.hpp"
@@ -279 +277 @@
    * \param _params given set of parameters
    */
-  void setParameters(const parameters_t &_params)
-  {
-    ASSERT( _params.size() <= getParameterDimension(),
-        "ManyBodyPotential_Tersoff::setParameters() - we need not more than "
-        +toString(getParameterDimension())+" parameters.");
-    for (size_t i=0; i< _params.size(); ++i)
-      params[i] = _params[i];
-  }
+  void setParameters(const parameters_t &_params);
 
   /** Getter for parameters as required by FunctionModel interface.

src/Potentials/Specifics/PairPotential_Angle.cpp

@@ -56 +56 @@
   params[equilibrium_distance] = _equilibrium_distance;
   params[energy_offset] = _energy_offset;
+}
+
+void PairPotential_Angle::setParameters(const parameters_t &_params)
+{
+  const size_t paramsDim = _params.size();
+  ASSERT( paramsDim <= getParameterDimension(),
+      "PairPotential_Angle::setParameters() - we need not more than "
+      +toString(getParameterDimension())+" parameters.");
+  for(size_t i=0;i<paramsDim;++i)
+    params[i] = _params[i];
+
+#ifndef NDEBUG
+  parameters_t check_params(getParameters());
+  check_params.resize(paramsDim); // truncate to same size
+  ASSERT( check_params == _params,
+      "PairPotential_Angle::setParameters() - failed, mismatch in to be set "
+      +toString(_params)+" and set "+toString(check_params)+" params.");
+#endif
 }
 
@@ -144 +162 @@
     }
     default:
+      return PairPotential_Angle::results_t(1, 0.);
       break;
   }
-
-  return PairPotential_Angle::results_t(1, 0.);
 }

src/Potentials/Specifics/PairPotential_Angle.hpp

@@ -49 +49 @@
    * \param _params given set of parameters
    */
-  void setParameters(const parameters_t &_params)
-  {
-    ASSERT( _params.size() <= getParameterDimension(),
-        "PairPotential_Angle::setParameters() - we need not more than "
-        +toString(getParameterDimension())+" parameters.");
-    for(size_t i=0;i<_params.size();++i)
-      params[i] = _params[i];
-  }
+  void setParameters(const parameters_t &_params);
 
   /** Getter for parameters as required by FunctionModel interface.

src/Potentials/Specifics/PairPotential_Harmonic.cpp

@@ -56 +56 @@
   params[equilibrium_distance] = _equilibrium_distance;
   params[energy_offset] = _energy_offset;
+}
+
+void PairPotential_Harmonic::setParameters(const parameters_t &_params)
+{
+  const size_t paramsDim = _params.size();
+  ASSERT( paramsDim <= getParameterDimension(),
+      "PairPotential_Harmonic::setParameters() - we need not more than "
+      +toString(getParameterDimension())+" parameters.");
+  for(size_t i=0;i<paramsDim;++i)
+    params[i] = _params[i];
+
+#ifndef NDEBUG
+  parameters_t check_params(getParameters());
+  check_params.resize(paramsDim); // truncate to same size
+  ASSERT( check_params == _params,
+      "PairPotential_Harmonic::setParameters() - failed, mismatch in to be set "
+      +toString(_params)+" and set "+toString(check_params)+" params.");
+#endif
 }
 

src/Potentials/Specifics/PairPotential_Harmonic.hpp

@@ -49 +49 @@
    * \param _params given set of parameters
    */
-  void setParameters(const parameters_t &_params)
-  {
-    ASSERT( _params.size() <= getParameterDimension(),
-        "PairPotential_Harmonic::setParameters() - we need not more than "
-        +toString(getParameterDimension())+" parameters.");
-    for(size_t i=0;i<_params.size();++i)
-      params[i] = _params[i];
-  }
+  void setParameters(const parameters_t &_params);
 
   /** Getter for parameters as required by FunctionModel interface.

src/Potentials/Specifics/PairPotential_Morse.cpp

@@ -60 +60 @@
   params[dissociation_energy] = _dissociation_energy;
   params[energy_offset] = _energy_offset;
+}
+
+void PairPotential_Morse::setParameters(const parameters_t &_params)
+{
+  const size_t paramsDim = _params.size();
+  ASSERT( paramsDim <= getParameterDimension(),
+      "PairPotential_Morse::setParameters() - we need not more than "
+      +toString(getParameterDimension())+" parameters.");
+  for(size_t i=0;i<paramsDim;++i)
+    params[i] = _params[i];
+
+#ifndef NDEBUG
+  parameters_t check_params(getParameters());
+  check_params.resize(paramsDim); // truncate to same size
+  ASSERT( check_params == _params,
+      "PairPotential_Morse::setParameters() - failed, mismatch in to be set "
+      +toString(_params)+" and set "+toString(check_params)+" params.");
+#endif
 }
 

src/Potentials/Specifics/PairPotential_Morse.hpp

@@ -50 +50 @@
    * \param _params given set of parameters
    */
-  void setParameters(const parameters_t &_params)
-  {
-    ASSERT( _params.size() <= getParameterDimension(),
-        "PairPotential_Morse::setParameters() - we need not more than "
-        +toString(getParameterDimension())+" parameters.");
-    for(size_t i=0;i<_params.size();++i)
-      params[i] = _params[i];
-  }
+  void setParameters(const parameters_t &_params);
 
   /** Getter for parameters as required by FunctionModel interface.