Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        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
        Candidate_v1.7.0
        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
        Fixes
        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
        SaturateAtoms_findBestMatching
        SaturateAtoms_singleDegree
        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
      
      
      
| Line |  | 
|---|
| 1 | /* | 
|---|
| 2 | * Project: MoleCuilder | 
|---|
| 3 | * Description: creates and alters molecular systems | 
|---|
| 4 | * Copyright (C)  2014 Frederik Heber. All rights reserved. | 
|---|
| 5 | * | 
|---|
| 6 | * | 
|---|
| 7 | *   This file is part of MoleCuilder. | 
|---|
| 8 | * | 
|---|
| 9 | *    MoleCuilder is free software: you can redistribute it and/or modify | 
|---|
| 10 | *    it under the terms of the GNU General Public License as published by | 
|---|
| 11 | *    the Free Software Foundation, either version 2 of the License, or | 
|---|
| 12 | *    (at your option) any later version. | 
|---|
| 13 | * | 
|---|
| 14 | *    MoleCuilder is distributed in the hope that it will be useful, | 
|---|
| 15 | *    but WITHOUT ANY WARRANTY; without even the implied warranty of | 
|---|
| 16 | *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the | 
|---|
| 17 | *    GNU General Public License for more details. | 
|---|
| 18 | * | 
|---|
| 19 | *    You should have received a copy of the GNU General Public License | 
|---|
| 20 | *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>. | 
|---|
| 21 | */ | 
|---|
| 22 |  | 
|---|
| 23 | /* | 
|---|
| 24 | * SphericalPointDistribution.cpp | 
|---|
| 25 | * | 
|---|
| 26 | *  Created on: May 30, 2014 | 
|---|
| 27 | *      Author: heber | 
|---|
| 28 | */ | 
|---|
| 29 |  | 
|---|
| 30 | // include config.h | 
|---|
| 31 | #ifdef HAVE_CONFIG_H | 
|---|
| 32 | #include <config.h> | 
|---|
| 33 | #endif | 
|---|
| 34 |  | 
|---|
| 35 | #include "CodePatterns/MemDebug.hpp" | 
|---|
| 36 |  | 
|---|
| 37 | #include "SphericalPointDistribution.hpp" | 
|---|
| 38 |  | 
|---|
| 39 | #include "CodePatterns/Assert.hpp" | 
|---|
| 40 | #include "CodePatterns/Log.hpp" | 
|---|
| 41 |  | 
|---|
| 42 | #include <algorithm> | 
|---|
| 43 | #include <vector> | 
|---|
| 44 |  | 
|---|
| 45 | #include "LinearAlgebra/Line.hpp" | 
|---|
| 46 | #include "LinearAlgebra/RealSpaceMatrix.hpp" | 
|---|
| 47 | #include "LinearAlgebra/Vector.hpp" | 
|---|
| 48 |  | 
|---|
| 49 | void SphericalPointDistribution::initSelf(const int _NumberOfPoints) | 
|---|
| 50 | { | 
|---|
| 51 | switch (_NumberOfPoints) | 
|---|
| 52 | { | 
|---|
| 53 | case 0: | 
|---|
| 54 | points = get<0>(); | 
|---|
| 55 | break; | 
|---|
| 56 | case 1: | 
|---|
| 57 | points = get<1>(); | 
|---|
| 58 | break; | 
|---|
| 59 | case 2: | 
|---|
| 60 | points = get<2>(); | 
|---|
| 61 | break; | 
|---|
| 62 | case 3: | 
|---|
| 63 | points = get<3>(); | 
|---|
| 64 | break; | 
|---|
| 65 | case 4: | 
|---|
| 66 | points = get<4>(); | 
|---|
| 67 | break; | 
|---|
| 68 | case 5: | 
|---|
| 69 | points = get<5>(); | 
|---|
| 70 | break; | 
|---|
| 71 | case 6: | 
|---|
| 72 | points = get<6>(); | 
|---|
| 73 | break; | 
|---|
| 74 | case 7: | 
|---|
| 75 | points = get<7>(); | 
|---|
| 76 | break; | 
|---|
| 77 | case 8: | 
|---|
| 78 | points = get<8>(); | 
|---|
| 79 | break; | 
|---|
| 80 | case 9: | 
|---|
| 81 | points = get<9>(); | 
|---|
| 82 | break; | 
|---|
| 83 | case 10: | 
|---|
| 84 | points = get<10>(); | 
|---|
| 85 | break; | 
|---|
| 86 | case 11: | 
|---|
| 87 | points = get<11>(); | 
|---|
| 88 | break; | 
|---|
| 89 | case 12: | 
|---|
| 90 | points = get<12>(); | 
|---|
| 91 | break; | 
|---|
| 92 | case 14: | 
|---|
| 93 | points = get<14>(); | 
|---|
| 94 | break; | 
|---|
| 95 | default: | 
|---|
| 96 | ASSERT(0, "SphericalPointDistribution::initSelf() - cannot deal with the case " | 
|---|
| 97 | +toString(_NumberOfPoints)+"."); | 
|---|
| 98 | } | 
|---|
| 99 | LOG(3, "DEBUG: Ideal polygon is " << points); | 
|---|
| 100 | } | 
|---|
| 101 |  | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.