Changeset a82d33

Timestamp:

Jul 8, 2013, 2:22:03 PM (11 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:

b3b31e

Parents:

713888

git-author:

Frederik Heber <heber@…> (06/26/13 18:39:51)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:03)

Message:

FIX: Default cstor of specific potentials did not allocate parameter vector.

• is used by PotentialFactory and would seg'fault on subsequent parameter filling via stream_from().

Location:

src/Potentials/Specifics

Files:

• ConstantPotential.cpp (modified) (1 diff)
• ConstantPotential.hpp (modified) (1 diff)
• ManyBodyPotential_Tersoff.cpp (modified) (1 diff)
• PairPotential_Angle.cpp (modified) (1 diff)
• 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/ConstantPotential.cpp

@@ -62 +62 @@
     ;
 const std::string ConstantPotential::potential_token("constant");
+
+ConstantPotential::ConstantPotential() :
+    EmpiricalPotential(),
+    params(parameters_t(MAXPARAMS, 0.))
+{
+  // have some decent defaults for parameter_derivative checking
+  params[energy_offset] = 0.1;
+}
 
 ConstantPotential::ConstantPotential(

src/Potentials/Specifics/ConstantPotential.hpp

@@ -46 +46 @@
    * This prevents creation of potential without set ParticleTypes_t.
    *
+   * \note PotentialFactory may use this default cstor
+   *
    */
-  ConstantPotential() {}
+  ConstantPotential();
 
 public:

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -80 +80 @@
 ManyBodyPotential_Tersoff::ManyBodyPotential_Tersoff() :
     EmpiricalPotential(),
+    params(parameters_t(MAXPARAMS, 0.)),
     R(3.2),
     S(3.5),

src/Potentials/Specifics/PairPotential_Angle.cpp

@@ -62 +62 @@
     ;
 const std::string PairPotential_Angle::potential_token("harmonic_angle");
+
+PairPotential_Angle::PairPotential_Angle() :
+  EmpiricalPotential(),
+  params(parameters_t(MAXPARAMS, 0.))
+{
+  // have some decent defaults for parameter_derivative checking
+  params[spring_constant] = 1.;
+  params[equilibrium_distance] = 0.1;
+}
 
 PairPotential_Angle::PairPotential_Angle(

src/Potentials/Specifics/PairPotential_Angle.hpp

@@ -45 +45 @@
    * This prevents creation of potential without set ParticleTypes_t.
    *
+   * \note PotentialFactory may use this default cstor
+   *
    */
-  PairPotential_Angle() {}
+  PairPotential_Angle();
 
 public:

src/Potentials/Specifics/PairPotential_Harmonic.cpp

@@ -62 +62 @@
     ;
 const std::string PairPotential_Harmonic::potential_token("harmonic_bond");
+
+PairPotential_Harmonic::PairPotential_Harmonic() :
+  EmpiricalPotential(),
+  params(parameters_t(MAXPARAMS, 0.))
+{
+  // have some decent defaults for parameter_derivative checking
+  params[spring_constant] = 1.;
+  params[equilibrium_distance] = 1.;
+}
 
 PairPotential_Harmonic::PairPotential_Harmonic(

src/Potentials/Specifics/PairPotential_Harmonic.hpp

@@ -45 +45 @@
    * This prevents creation of potential without set ParticleTypes_t.
    *
+   * \note PotentialFactory may use this default cstor
+   *
    */
-  PairPotential_Harmonic() {}
+  PairPotential_Harmonic();
 
 public:

src/Potentials/Specifics/PairPotential_Morse.cpp

@@ -64 +64 @@
     ;
 const std::string PairPotential_Morse::potential_token("morse");
+
+PairPotential_Morse::PairPotential_Morse() :
+  EmpiricalPotential(),
+  params(parameters_t(MAXPARAMS, 0.))
+{
+  // have some decent defaults for parameter_derivative checking
+  params[spring_constant] = 1.;
+  params[equilibrium_distance] = 1.;
+  params[dissociation_energy] = 0.1;
+}
 
 PairPotential_Morse::PairPotential_Morse(

src/Potentials/Specifics/PairPotential_Morse.hpp

@@ -45 +45 @@
    * This prevents creation of potential without set ParticleTypes_t.
    *
+   * \note PotentialFactory may use this default cstor
+   *
    */
-  PairPotential_Morse() {}
+  PairPotential_Morse();
 
 public: