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 1f693d was             fbf143, checked in by Frederik Heber <heber@…>, 13 years ago           | 
        
        
          | 
             
Placed Containers, Converter, and SetValues as subfolders into Summation. 
 
- also libMolecuilderFragmentationSummation is now a shared library, easing
linkage to libMolecuilderJobs, and contains all of the three convenience
libraries.
 - libMolecuilderFragmentationSetValues is now again convenience, as contained
in ..Summation which in turn is shared.
 - KeySetsContainer right now is the link between lib..Summation and lib..
Fragmentation. Hence, we had to extract the module and change it into a
shared library, as it is required by libMolecuilderJobs through ..Summation
but also by ..Fragmentation that heavily relies on this container.
 - moved parseKeySetFile down into Fragmentation folder to KeySetsContainer, it
is also contained in new shared library libMolecuilderFragmentation_
KeySetsContainer.
  
           | 
        
        
          
            
              - 
Property                 mode
 set to                 
100644
               
             
           | 
        
        
          | 
            File size:
            1.8 KB
           | 
        
      
      
| Rev | Line |   | 
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| [620517] | 1 | /*
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 | 2 |  * SamplingGrid_inline.hpp
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 | 3 |  *
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 | 4 |  *  Created on: Jan 27, 2013
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 | 5 |  *      Author: heber
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 | 6 |  */
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 | 7 | 
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 | 8 | #ifndef SAMPLINGGRID_INLINE_HPP_
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 | 9 | #define SAMPLINGGRID_INLINE_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 | #include "SamplingGrid.hpp"
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 | 17 | 
 | 
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 | 18 | #ifdef HAVE_INLINE
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 | 19 | inline
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 | 20 | #endif
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 | 21 | const double SamplingGrid::getVolume() const
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 | 22 | {
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 | 23 |   double volume = 1.;
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 | 24 |   for (size_t i=0;i<3;++i)
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 | 25 |     volume *= end[i]-begin[i];
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 | 26 |   return volume;
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 | 27 | }
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 | 28 | 
 | 
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 | 29 | #ifdef HAVE_INLINE
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 | 30 | inline
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 | 31 | #endif
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 | 32 | const double SamplingGrid::getWindowVolume() const
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 | 33 | {
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 | 34 |   double volume = 1.;
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 | 35 |   for (size_t i=0;i<3;++i)
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 | 36 |     volume *= end_window[i]-begin_window[i];
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 | 37 |   return volume;
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 | 38 | }
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 | 39 | 
 | 
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 | 40 | 
 | 
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 | 41 | #ifdef HAVE_INLINE
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 | 42 | inline
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 | 43 | #endif
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 | 44 | const size_t SamplingGrid::getTotalGridPoints() const
 | 
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 | 45 | {
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 | 46 |   return pow(getGridPointsPerAxis(),3);
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 | 47 | }
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 | 48 | 
 | 
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 | 49 | #ifdef HAVE_INLINE
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 | 50 | inline
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 | 51 | #endif
 | 
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 | 52 | const size_t SamplingGrid::getGridPointsPerAxis() const
 | 
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 | 53 | {
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 | 54 |   return pow(2, level);
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 | 55 | }
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 | 56 | 
 | 
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 | 57 | #ifdef HAVE_INLINE
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 | 58 | inline
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 | 59 | #endif
 | 
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 | 60 | const double SamplingGrid::getDeltaPerAxis(const size_t axis) const
 | 
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 | 61 | {
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 | 62 |   return getTotalLengthPerAxis(axis)/(double)getGridPointsPerAxis();
 | 
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 | 63 | }
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 | 64 | 
 | 
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 | 65 | #ifdef HAVE_INLINE
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 | 66 | inline
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 | 67 | #endif
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 | 68 | const double SamplingGrid::getTotalLengthPerAxis(const size_t axis) const
 | 
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 | 69 | {
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 | 70 |   return (end[axis] - begin[axis]);
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 | 71 | }
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 | 72 | 
 | 
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 | 73 | #ifdef HAVE_INLINE
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 | 74 | inline
 | 
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 | 75 | #endif
 | 
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 | 76 | const double SamplingGrid::getWindowLengthPerAxis(const size_t axis) const
 | 
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 | 77 | {
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 | 78 |   return (end_window[axis] - begin_window[axis]);
 | 
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 | 79 | }
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 | 80 | 
 | 
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 | 81 | #ifdef HAVE_INLINE
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 | 82 | inline
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 | 83 | #endif
 | 
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 | 84 | const size_t SamplingGrid::getWindowGridPoints() const
 | 
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 | 85 | {
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 | 86 |   return getWindowGridPointsPerAxis(0)
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 | 87 |       *getWindowGridPointsPerAxis(1)
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 | 88 |       *getWindowGridPointsPerAxis(2);
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 | 89 | }
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 | 90 | 
 | 
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 | 91 | 
 | 
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 | 92 | #ifdef HAVE_INLINE
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 | 93 | inline
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 | 94 | #endif
 | 
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 | 95 | void SamplingGrid::setDomainSize(
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 | 96 |     const double _begin[3],
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 | 97 |     const double _end[3])
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 | 98 | {
 | 
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 | 99 |   for (size_t index=0;index<3;++index) {
 | 
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 | 100 |     begin[index] = _begin[index];
 | 
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 | 101 |     end[index] = _end[index];
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 | 102 |   }
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 | 103 | }
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 | 104 | 
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 | 105 | 
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 | 106 | #endif /* SAMPLINGGRID_INLINE_HPP_ */
 | 
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