Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
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_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
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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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29 | * @param OpenBoundaryConditions states whether we have open (true) or
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30 | * periodic (false) boundary conditions
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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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35 | const double prefactor,
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36 | const bool OpenBoundaryConditions = false);
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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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44 | * @param OpenBoundaryConditions states whether we have open (true) or
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45 | * periodic (false) boundary conditions
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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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50 | const double prefactor,
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51 | const bool OpenBoundaryConditions = false,
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52 | const bool DoSmearCharges = false);
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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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