Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
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_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
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
Rev | Line | |
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[b123a5] | 1 | /*
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| 2 | * WindowGrid_converter.hpp
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| 3 | *
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| 4 | * Created on: Dec 20, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef WINDOWGRID_CONVERTER_HPP_
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| 9 | #define WINDOWGRID_CONVERTER_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | namespace VMG {
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| 17 | class Grid;
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| 18 | }
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| 19 |
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| 20 | class SamplingGrid;
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| 21 |
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| 22 | namespace WindowGrid_converter {
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| 23 | /** Helper function to copy VMG's Grid onto the non-zero window of a SamplingGrid
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| 24 | *
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| 25 | * The code is very similar to SamplingGrid::addOntoWindow().
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| 26 | *
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| 27 | * @param grid grid with non-zero window
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| 28 | * @param prefactor factor for each added value, e.g. -1. makes a subtraction
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[d9d028] | 29 | * @param OpenBoundaryConditions states whether we have open (true) or
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| 30 | * periodic (false) boundary conditions
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[b123a5] | 31 | */
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| 32 | void addGridOntoWindow(
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| 33 | VMG::Grid& grid,
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| 34 | SamplingGrid &window,
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[d9d028] | 35 | const double prefactor,
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| 36 | const bool OpenBoundaryConditions = false);
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[b123a5] | 37 |
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| 38 | /** Helper function to copy non-zero window in SamplingGrid onto VMG's Grid.
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| 39 | *
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| 40 | * The code is very similar to SamplingGrid::addOntoWindow().
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| 41 | *
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| 42 | * @param grid grid with non-zero window
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| 43 | * @param prefactor factor for each added value, e.g. -1. makes a subtraction
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[27ef5c] | 44 | * @param OpenBoundaryConditions states whether we have open (true) or
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| 45 | * periodic (false) boundary conditions
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[b123a5] | 46 | */
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| 47 | void addWindowOntoGrid(
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| 48 | VMG::Grid& window,
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| 49 | const SamplingGrid &grid,
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[27ef5c] | 50 | const double prefactor,
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[17e4fd] | 51 | const bool OpenBoundaryConditions = false,
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| 52 | const bool DoSmearCharges = false);
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[b123a5] | 53 |
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| 54 | };
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| 55 |
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| 56 |
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| 57 | #endif /* WINDOWGRID_CONVERTER_HPP_ */
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