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
|
Last change
on this file since d058e6 was b49568, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Added new descriptor AtomOfMolecule.
- also added new unit test function.
|
-
Property mode
set to
100644
|
|
File size:
500 bytes
|
| Rev | Line | |
|---|
| [b49568] | 1 | #ifndef ATOMOFMOLECULEDESCRIPTOR_IMPL_HPP
|
|---|
| 2 | #define ATOMOFMOLECULEDESCRIPTOR_IMPL_HPP
|
|---|
| 3 |
|
|---|
| 4 | // include config.h
|
|---|
| 5 | #ifdef HAVE_CONFIG_H
|
|---|
| 6 | #include <config.h>
|
|---|
| 7 | #endif
|
|---|
| 8 |
|
|---|
| 9 |
|
|---|
| 10 | #include "Descriptors/AtomDescriptor_impl.hpp"
|
|---|
| 11 |
|
|---|
| 12 | class AtomOfMoleculeDescriptor_impl : public AtomDescriptor_impl
|
|---|
| 13 | {
|
|---|
| 14 | public:
|
|---|
| 15 | AtomOfMoleculeDescriptor_impl(moleculeId_t _id);
|
|---|
| 16 | virtual ~AtomOfMoleculeDescriptor_impl();
|
|---|
| 17 |
|
|---|
| 18 | bool predicate(std::pair<atomId_t,atom*> atom);
|
|---|
| 19 |
|
|---|
| 20 | private:
|
|---|
| 21 | moleculeId_t id;
|
|---|
| 22 | };
|
|---|
| 23 |
|
|---|
| 24 | #endif //ATOMOFMOLECULEDESCRIPTOR_IMPL_HPP
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
