Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
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_IntegrationTest
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
StoppableMakroAction
Subpackage_vmg
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
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[de061d] | 1 | /*
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| 2 | * vmg - a versatile multigrid solver
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| 3 | * Copyright (C) 2012 Institute for Numerical Simulation, University of Bonn
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| 4 | *
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| 5 | * vmg is free software: you can redistribute it and/or modify
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| 6 | * it under the terms of the GNU General Public License as published by
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| 7 | * the Free Software Foundation, either version 3 of the License, or
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| 8 | * (at your option) any later version.
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| 9 | *
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| 10 | * vmg is distributed in the hope that it will be useful,
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| 11 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | * GNU General Public License for more details.
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| 14 | *
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| 15 | * You should have received a copy of the GNU General Public License
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| 16 | * along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | */
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| 18 |
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| 19 | /**
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| 20 | * @file solver.cpp
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| 21 | * @author Julian Iseringhausen <isering@ins.uni-bonn.de>
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| 22 | * @date Mon Apr 18 13:10:55 2011
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| 23 | *
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| 24 | * @brief VMG::Solver
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| 25 | *
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| 26 | */
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| 27 |
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| 28 | #ifdef HAVE_CONFIG_H
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| 29 | #include <libvmg_config.h>
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| 30 | #endif
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| 31 |
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| 32 | #include "solver/solver.hpp"
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| 33 |
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| 34 | using namespace VMG;
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| 35 |
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| 36 | void Solver::Run(Grid& sol, Grid& rhs)
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| 37 | {
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| 38 | #ifdef DEBUG_MATRIX_CHECKS
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| 39 | sol.IsConsistent();
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| 40 | rhs.IsConsistent();
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| 41 | #endif
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| 42 |
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| 43 | #ifdef DEBUG
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| 44 | sol.IsCompatible(rhs);
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| 45 | #endif
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| 46 |
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| 47 | if (rhs.Global().LocalSize().Product() > 0) {
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| 48 | this->Realloc(rhs);
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| 49 | this->AssembleMatrix(rhs);
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| 50 | this->Compute();
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| 51 | this->ExportSol(sol, rhs);
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| 52 | }
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| 53 | }
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| 54 |
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| 55 | void Solver::Realloc(int n)
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| 56 | {
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| 57 | //Reallocate memory if necessary
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| 58 | this->size = n;
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| 59 |
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| 60 | if (static_cast<int>(A.size()) < n*n)
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| 61 | A.resize(n*n);
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| 62 |
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| 63 | if (static_cast<int>(b.size()) < n)
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| 64 | b.resize(n);
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| 65 |
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| 66 | if (static_cast<int>(x.size()) < n)
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| 67 | x.resize(n);
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| 68 | }
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| 69 |
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| 70 | void Solver::Realloc(Grid& sol)
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| 71 | {
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| 72 | this->Realloc(sol.Global().GlobalSize().Product());
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| 73 | }
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