Changeset f54930 for src/Fragmentation


Ignore:
Timestamp:
Feb 13, 2015, 8:20:24 AM (10 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
0241c5
Parents:
041b77
git-author:
Frederik Heber <heber@…> (05/30/14 13:31:15)
git-committer:
Frederik Heber <heber@…> (02/13/15 08:20:24)
Message:

Moved all code from header of SphericalPointDistribution into cpp module.

Location:
src/Fragmentation
Files:
2 added
2 edited

Legend:

Unmodified
Added
Removed

  • src/Fragmentation/Exporters/SphericalPointDistribution.hpp

    r041b77 rf54930  
    5757  }
    5858
     59
    5960  /** Matches a given spherical distribution with another containing more
    6061   * points.
    … …  
    8081};
    8182
    82 SphericalPointDistribution::Polygon_t
    83 SphericalPointDistribution::matchSphericalPointDistributions(
    84     const SphericalPointDistribution::Polygon_t &_polygon,
    85     const SphericalPointDistribution::Polygon_t &_newpolygon
    86     )
    87 {
    88   SphericalPointDistribution::Polygon_t remainingpolygon = _newpolygon;
     83// declare specializations
    8984
    90   return remainingpolygon;
    91 }
    92 
    93 template <>
    94 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>()
    95 {
    96   Polygon_t polygon;
    97   polygon.push_back( Vector(Bondlength,0.,0.));
    98   polygon.push_back( Vector(-Bondlength,0.,0.));
    99   ASSERT( polygon.size() == 2,
    100       "SphericalPointDistribution::get<2>() - polygon has wrong size.");
    101   return polygon;
    102 }
    103 
    104 template <>
    105 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>()
    106 {
    107   Polygon_t polygon;
    108   polygon.push_back( Vector(Bondlength,0.,0.));
    109   polygon.push_back( Vector(-Bondlength*0.5, SQRT_3*0.5,0.));
    110   polygon.push_back( Vector(-Bondlength*0.5, -SQRT_3*0.5,0.));
    111   ASSERT( polygon.size() == 3,
    112       "SphericalPointDistribution::get<3>() - polygon has wrong size.");
    113   return polygon;
    114 }
    115 
    116 template <>
    117 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>()
    118 {
    119   Polygon_t polygon;
    120   polygon.push_back( Vector(Bondlength,0.,0.));
    121   polygon.push_back( Vector(-Bondlength/3.0, Bondlength*2.0*M_SQRT2/3.0,0.));
    122   polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
    123   polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
    124   ASSERT( polygon.size() == 4,
    125       "SphericalPointDistribution::get<4>() - polygon has wrong size.");
    126   return polygon;
    127 }
    128 
    129 template <>
    130 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>()
    131 {
    132   Polygon_t polygon;
    133   polygon.push_back( Vector(Bondlength,0.,0.));
    134   polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
    135   polygon.push_back( Vector(0.0, Bondlength, 0.0));
    136   polygon.push_back( Vector(0.0, -Bondlength*0.5, Bondlength*SQRT_3*0.5));
    137   polygon.push_back( Vector(0.0, -Bondlength*0.5, -Bondlength*SQRT_3*0.5));
    138   ASSERT( polygon.size() == 5,
    139       "SphericalPointDistribution::get<5>() - polygon has wrong size.");
    140   return polygon;
    141 }
    142 
    143 template <>
    144 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>()
    145 {
    146   Polygon_t polygon;
    147   polygon.push_back( Vector(Bondlength,0.,0.));
    148   polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
    149   polygon.push_back( Vector(0.0, Bondlength, 0.0));
    150   polygon.push_back( Vector(0.0, -Bondlength, 0.0));
    151   polygon.push_back( Vector(0.0, 0.0, Bondlength));
    152   polygon.push_back( Vector(0.0, 0.0, -Bondlength));
    153   ASSERT( polygon.size() == 6,
    154       "SphericalPointDistribution::get<6>() - polygon has wrong size.");
    155   return polygon;
    156 }
    157 
    158 template <>
    159 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>()
    160 {
    161   Polygon_t polygon;
    162   polygon.push_back( Vector(Bondlength,0.,0.));
    163   polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
    164   polygon.push_back( Vector(0.0, Bondlength, 0.0));
    165   polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*0.4), Bondlength*sin(M_PI*0.4)));
    166   polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*0.8), Bondlength*sin(M_PI*0.8)));
    167   polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*1.2), Bondlength*sin(M_PI*1.2)));
    168   polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*1.6), Bondlength*sin(M_PI*1.6)));
    169   ASSERT( polygon.size() == 7,
    170       "SphericalPointDistribution::get<7>() - polygon has wrong size.");
    171   return polygon;
    172 }
    173 
    174 template <>
    175 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>()
    176 {
    177   Polygon_t polygon;
    178   polygon.push_back( Vector(Bondlength,0.,0.));
    179   polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
    180   polygon.push_back( Vector(-Bondlength/3.0, Bondlength*2.0*M_SQRT2/3.0, 0.0));
    181   polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
    182   polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
    183   polygon.push_back( Vector(Bondlength/3.0, -Bondlength*2.0*M_SQRT2/3.0, 0.0));
    184   polygon.push_back( Vector(Bondlength/3.0, Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
    185   polygon.push_back( Vector(Bondlength/3.0, Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
    186   ASSERT( polygon.size() == 8,
    187       "SphericalPointDistribution::get<8>() - polygon has wrong size.");
    188   return polygon;
    189 }
    190 
    191 template <>
    192 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>()
    193 {
    194   Polygon_t polygon;
    195   polygon.push_back( Vector(Bondlength,0.,0.));
    196   polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), Bondlength*sin(0.4*M_PI), 0.0));
    197   polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), -Bondlength*sin(0.4*M_PI), 0.0));
    198   polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), 0.0, Bondlength*sin(0.4*M_PI)));
    199   polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), 0.0, -Bondlength*sin(0.4*M_PI)));
    200   polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), Bondlength*sin(0.8*M_PI)*sin(0.25*M_PI), Bondlength*sin(0.8*M_PI)*cos(0.25*M_PI)));
    201   polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), Bondlength*sin(0.8*M_PI)*sin(0.75*M_PI), Bondlength*sin(0.8*M_PI)*cos(0.75*M_PI)));
    202   polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), Bondlength*sin(0.8*M_PI)*sin(1.25*M_PI), Bondlength*sin(0.8*M_PI)*cos(1.25*M_PI)));
    203   polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), Bondlength*sin(0.8*M_PI)*sin(1.75*M_PI), Bondlength*sin(0.8*M_PI)*cos(1.75*M_PI)));
    204   ASSERT( polygon.size() == 9,
    205       "SphericalPointDistribution::get<9>() - polygon has wrong size.");
    206   return polygon;
    207 }
    208 
    209 template <>
    210 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>()
    211 {
    212   Polygon_t polygon;
    213   polygon.push_back( Vector(Bondlength,0.,0.));
    214   polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
    215   const double temp_Bondlength = Bondlength*0.5*SQRT_3;
    216   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
    217   polygon.push_back( Vector(temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
    218   polygon.push_back( Vector(temp_Bondlength/SQRT_3, 0.0, temp_Bondlength));
    219   polygon.push_back( Vector(temp_Bondlength/SQRT_3, 0.0, -temp_Bondlength));
    220   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(0.25*M_PI), temp_Bondlength*cos(0.25*M_PI)));
    221   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(0.75*M_PI), temp_Bondlength*cos(0.75*M_PI)));
    222   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(1.25*M_PI), temp_Bondlength*cos(1.25*M_PI)));
    223   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(1.75*M_PI), temp_Bondlength*cos(1.75*M_PI)));
    224   ASSERT( polygon.size() == 10,
    225       "SphericalPointDistribution::get<10>() - polygon has wrong size.");
    226   return polygon;
    227 }
    228 
    229 template <>
    230 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>()
    231 {
    232   Polygon_t polygon;
    233   polygon.push_back( Vector(Bondlength,0.,0.));
    234   {
    235     const double temp_Bondlength = Bondlength*sin(0.4*M_PI);
    236     polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength, 0.0));
    237     polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(0.4*M_PI),  temp_Bondlength*sin(0.4*M_PI)));
    238     polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(0.8*M_PI),  temp_Bondlength*sin(0.8*M_PI)));
    239     polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(1.2*M_PI),  temp_Bondlength*sin(1.2*M_PI)));
    240     polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(1.6*M_PI),  temp_Bondlength*sin(1.6*M_PI)));
    241   }
    242   {
    243     const double temp_Bondlength = Bondlength*sin(0.8*M_PI);
    244     polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(0.2*M_PI),  temp_Bondlength*sin(0.2*M_PI)));
    245     polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(0.6*M_PI),  temp_Bondlength*sin(0.6*M_PI)));
    246     polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.0*M_PI),  temp_Bondlength*sin(1.0*M_PI)));
    247     polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.4*M_PI),  temp_Bondlength*sin(1.4*M_PI)));
    248     polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.8*M_PI),  temp_Bondlength*sin(1.8*M_PI)));
    249   }
    250   ASSERT( polygon.size() == 11,
    251       "SphericalPointDistribution::get<11>() - polygon has wrong size.");
    252   return polygon;
    253 }
    254 
    255 template <>
    256 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>()
    257 {
    258   Polygon_t polygon;
    259   polygon.push_back( Vector(Bondlength,0.,0.));
    260   polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
    261   const double temp_Bondlength = Bondlength*0.5*SQRT_3;
    262   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
    263   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(0.4*M_PI),  temp_Bondlength*sin(0.4*M_PI)));
    264   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(0.8*M_PI),  temp_Bondlength*sin(0.8*M_PI)));
    265   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(1.2*M_PI),  temp_Bondlength*sin(1.2*M_PI)));
    266   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(1.6*M_PI),  temp_Bondlength*sin(1.6*M_PI)));
    267   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
    268   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(0.4*M_PI),  -temp_Bondlength*sin(0.4*M_PI)));
    269   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(0.8*M_PI),  -temp_Bondlength*sin(0.8*M_PI)));
    270   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(1.2*M_PI),  -temp_Bondlength*sin(1.2*M_PI)));
    271   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(1.6*M_PI),  -temp_Bondlength*sin(1.6*M_PI)));
    272   ASSERT( polygon.size() == 12,
    273       "SphericalPointDistribution::get<12>() - polygon has wrong size.");
    274   return polygon;
    275 }
    276 
    277 template <>
    278 SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>()
    279 {
    280   Polygon_t polygon;
    281   polygon.push_back( Vector(Bondlength,0.,0.));
    282   polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
    283   const double temp_Bondlength = Bondlength*0.5*SQRT_3;
    284   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
    285   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/3.0), temp_Bondlength*sin(M_PI/3.0)));
    286   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(2.0*M_PI/3.0), temp_Bondlength*sin(2.0*M_PI/3.0)));
    287   polygon.push_back( Vector(temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
    288   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(4.0*M_PI/3.0), temp_Bondlength*sin(4.0*M_PI/3.0)));
    289   polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(5.0*M_PI/3.0), temp_Bondlength*sin(5.0*M_PI/3.0)));
    290   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/6.0),  temp_Bondlength*sin(M_PI/6.0)));
    291   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(M_PI/3.0+M_PI/6.0)));
    292   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(2.0*M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(2.0*M_PI/3.0 +M_PI/6.0)));
    293   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(3.0*M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(3.0*M_PI/3.0 +M_PI/6.0)));
    294   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(4.0*M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(4.0*M_PI/3.0 +M_PI/6.0)));
    295   polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(5.0*M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(5.0*M_PI/3.0 +M_PI/6.0)));
    296   ASSERT( polygon.size() == 14,
    297       "SphericalPointDistribution::get<14>() - polygon has wrong size.");
    298   return polygon;
    299 }
     85template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<0>();
     86template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<1>();
     87template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>();
     88template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>();
     89template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>();
     90template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>();
     91template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>();
     92template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>();
     93template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>();
     94template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>();
     95template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>();
     96template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>();
     97template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>();
     98template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>();
    30099
    301100#endif /* SPHERICALPOINTDISTRIBUTION_HPP_ */

  • src/Fragmentation/Makefile.am

    r041b77 rf54930  
    1010        Fragmentation/Exporters/SaturatedFragment.cpp \
    1111        Fragmentation/Exporters/SaturationDistanceMaximizer.cpp \
     12        Fragmentation/Exporters/SphericalPointDistribution.cpp \
     13        Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp \
    1214        Fragmentation/Homology/FragmentEdge.cpp \
    1315        Fragmentation/Homology/FragmentNode.cpp \
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