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
|
Last change
on this file since dcbb5d was f96874, checked in by Frederik Heber <heber@…>, 12 years ago |
|
AtomMask is now a set, inherited into own class.
- this is preparatory for multiple molecules fragmentation. Otherwise AtomMask
would always have size of total system.
- introduced template Mask class and added MoleculeMask for masking molecules.
|
-
Property mode
set to
100644
|
|
File size:
1.1 KB
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * AdaptivityMap.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Oct 20, 2011
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef ADAPTIVITYMAP_HPP_
|
|---|
| 9 | #define ADAPTIVITYMAP_HPP_
|
|---|
| 10 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 | #include <iosfwd>
|
|---|
| 17 | #include <string>
|
|---|
| 18 |
|
|---|
| 19 | #include <map>
|
|---|
| 20 |
|
|---|
| 21 | #include "Fragmentation/KeySet.hpp"
|
|---|
| 22 |
|
|---|
| 23 | class AtomMask_t;
|
|---|
| 24 | class molecule;
|
|---|
| 25 |
|
|---|
| 26 | class AdaptivityMap : public std::map<int, KeySet>
|
|---|
| 27 | {
|
|---|
| 28 | public:
|
|---|
| 29 | AdaptivityMap();
|
|---|
| 30 | ~AdaptivityMap();
|
|---|
| 31 |
|
|---|
| 32 | void InsertIntoAdaptiveCriteriaList(int FragOrder, int No, double Value);
|
|---|
| 33 | void ScanAdaptiveFileIntoMap(std::string &path);
|
|---|
| 34 | void ReMapAdaptiveCriteriaListToValue(molecule *mol);
|
|---|
| 35 | int CountLinesinFile(std::ifstream &InputFile) const;
|
|---|
| 36 | bool MarkUpdateCandidates(AtomMask_t &AtomMask, int Order, molecule *mol) const ;
|
|---|
| 37 |
|
|---|
| 38 | bool IsAdaptiveCriteriaListEmpty() const;
|
|---|
| 39 |
|
|---|
| 40 | private:
|
|---|
| 41 | typedef std::map<double, std::pair<int,int> > AdaptiveCriteriaValueMap;
|
|---|
| 42 | typedef std::map<int, std::pair<double,int> > AdaptiveCriteriaIndexMap;
|
|---|
| 43 |
|
|---|
| 44 | AdaptiveCriteriaIndexMap *AdaptiveCriteriaList;
|
|---|
| 45 | AdaptiveCriteriaValueMap *FinalRootCandidates;
|
|---|
| 46 | };
|
|---|
| 47 |
|
|---|
| 48 |
|
|---|
| 49 | #endif /* ADAPTIVITYMAP_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
