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
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[f54930] | 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) 2014 Frederik Heber. All rights reserved.
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| 5 | *
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| 6 | *
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| 7 | * This file is part of MoleCuilder.
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| 8 | *
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| 9 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 10 | * it under the terms of the GNU General Public License as published by
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| 11 | * the Free Software Foundation, either version 2 of the License, or
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| 12 | * (at your option) any later version.
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| 13 | *
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| 14 | * MoleCuilder is distributed in the hope that it will be useful,
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| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 17 | * GNU General Public License for more details.
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| 18 | *
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| 19 | * You should have received a copy of the GNU General Public License
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| 20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 21 | */
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| 22 |
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| 23 | /*
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| 24 | * SphericalPointDistribution.cpp
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| 25 | *
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| 26 | * Created on: May 30, 2014
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| 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 | // include config.h
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| 31 | #ifdef HAVE_CONFIG_H
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| 32 | #include <config.h>
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| 33 | #endif
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| 34 |
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| 35 | #include "CodePatterns/MemDebug.hpp"
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| 36 |
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| 37 | #include "SphericalPointDistribution.hpp"
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| 38 |
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| 39 | #include "CodePatterns/Assert.hpp"
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[0241c5] | 40 | #include "CodePatterns/Log.hpp"
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[f54930] | 41 |
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| 42 | #include <algorithm>
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| 43 | #include <vector>
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| 44 |
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| 45 | #include "LinearAlgebra/Line.hpp"
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| 46 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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| 47 | #include "LinearAlgebra/Vector.hpp"
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| 48 |
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[0241c5] | 49 | void SphericalPointDistribution::initSelf(const int _NumberOfPoints)
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[f54930] | 50 | {
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[0241c5] | 51 | switch (_NumberOfPoints)
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| 52 | {
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| 53 | case 0:
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| 54 | points = get<0>();
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| 55 | break;
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| 56 | case 1:
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| 57 | points = get<1>();
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| 58 | break;
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| 59 | case 2:
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| 60 | points = get<2>();
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| 61 | break;
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| 62 | case 3:
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| 63 | points = get<3>();
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| 64 | break;
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| 65 | case 4:
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| 66 | points = get<4>();
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| 67 | break;
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| 68 | case 5:
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| 69 | points = get<5>();
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| 70 | break;
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| 71 | case 6:
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| 72 | points = get<6>();
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| 73 | break;
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| 74 | case 7:
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| 75 | points = get<7>();
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| 76 | break;
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| 77 | case 8:
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| 78 | points = get<8>();
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| 79 | break;
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| 80 | case 9:
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| 81 | points = get<9>();
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| 82 | break;
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| 83 | case 10:
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| 84 | points = get<10>();
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| 85 | break;
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| 86 | case 11:
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| 87 | points = get<11>();
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| 88 | break;
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| 89 | case 12:
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| 90 | points = get<12>();
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| 91 | break;
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| 92 | case 14:
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| 93 | points = get<14>();
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| 94 | break;
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| 95 | default:
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| 96 | ASSERT(0, "SphericalPointDistribution::initSelf() - cannot deal with the case "
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| 97 | +toString(_NumberOfPoints)+".");
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[f54930] | 98 | }
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[0241c5] | 99 | LOG(3, "DEBUG: Ideal polygon is " << points);
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[f54930] | 100 | }
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| 101 |
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