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 0b2ce9 was 9c1c89, checked in by Frederik Heber <heber@…>, 15 years ago |
FIX: all ...:getHomogeneousPointsOnSurface() now have size_t instead of int parameter.
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Property mode
set to
100644
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File size:
2.1 KB
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[bcf653] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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[e38447] | 8 | /*
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| 9 | * BaseShapes_impl.cpp
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| 10 | *
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| 11 | * Created on: Jun 18, 2010
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| 12 | * Author: crueger
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| 13 | */
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| 14 |
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[bf3817] | 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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[bbbad5] | 20 | #include "Helpers/MemDebug.hpp"
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| 21 |
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[e38447] | 22 | #include "Shapes/BaseShapes.hpp"
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| 23 | #include "Shapes/BaseShapes_impl.hpp"
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| 24 |
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[c5186e] | 25 | #include <cmath>
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| 26 |
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[13e3c3] | 27 | #include "Helpers/Assert.hpp"
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[57f243] | 28 | #include "LinearAlgebra/Vector.hpp"
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[e38447] | 29 |
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| 30 | bool Sphere_impl::isInside(const Vector &point){
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| 31 | return point.NormSquared()<=1;
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| 32 | }
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| 33 |
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[c5186e] | 34 |
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| 35 | /**
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| 36 | * algorithm taken from http://www.cgafaq.info/wiki/Evenly_distributed_points_on_sphere
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| 37 | * \param N number of points on surface
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| 38 | */
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[9c1c89] | 39 | std::vector<Vector> Sphere_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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[c5186e] | 40 | std::vector<Vector> PointsOnSurface;
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| 41 |
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| 42 | const double dlength = M_PI*(3.-sqrt(5.));
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| 43 | double length = 0;
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| 44 | const double dz = 2.0/N;
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| 45 | double z = 1. - dz/2.;
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| 46 | Vector point;
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[9c1c89] | 47 | for (size_t ka = 0; ka<N; ka++){
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[c5186e] | 48 | const double r = sqrt(1.-z*z);
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| 49 | point.Zero();
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| 50 | point[0] = cos(length)*r;
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| 51 | point[1] = sin(length)*r;
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| 52 | point[2] = z;
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| 53 | PointsOnSurface.push_back(point);
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| 54 | z = z - dz;
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| 55 | length = length + dlength;
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| 56 | }
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| 57 |
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| 58 | ASSERT(PointsOnSurface.size() == N, "Sphere_impl::getHomogeneousPointsOnSurface() did not create enough points.");
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| 59 | return PointsOnSurface;
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| 60 | }
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| 61 |
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| 62 |
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[e38447] | 63 | Shape Sphere(){
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| 64 | Shape::impl_ptr impl = Shape::impl_ptr(new Sphere_impl());
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| 65 | return Shape(impl);
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| 66 | }
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| 67 |
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| 68 | bool Cuboid_impl::isInside(const Vector &point){
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[0d02fb] | 69 | return (point[0]>=0 && point[0]<=1) && (point[1]>=0 && point[1]<=1) && (point[2]>=0 && point[2]<=1);
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[e38447] | 70 | }
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| 71 |
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[c5186e] | 72 | /**
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| 73 | * \param N number of points on surface
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| 74 | */
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[9c1c89] | 75 | std::vector<Vector> Cuboid_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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[c5186e] | 76 | std::vector<Vector> PointsOnSurface;
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| 77 | ASSERT(false, "Cuboid_impl::getHomogeneousPointsOnSurface() not implemented yet");
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| 78 | return PointsOnSurface;
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| 79 | }
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| 80 |
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[e38447] | 81 | Shape Cuboid(){
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[0d02fb] | 82 | Shape::impl_ptr impl = Shape::impl_ptr(new Cuboid_impl());
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[e38447] | 83 | return Shape(impl);
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| 84 | }
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