Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
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
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
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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 stencil.cpp
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21 | * @author Julian Iseringhausen <isering@ins.uni-bonn.de>
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22 | * @date Mon Apr 18 12:25:05 2011
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23 | *
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24 | * @brief VMG::Stencil
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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 | #ifdef HAVE_MPI
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33 | #include <mpi.h>
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34 | #endif
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35 |
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36 | #include "base/stencil.hpp"
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37 | #include "comm/comm.hpp"
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38 | #include "grid/grid.hpp"
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39 | #include "grid/tempgrid.hpp"
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40 | #include "mg.hpp"
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41 |
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42 | using namespace VMG;
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43 |
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44 | void Stencil::Apply(Grid& grid) const
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45 | {
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46 | Grid::iterator grid_iter;
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47 | Stencil::iterator stencil_iter;
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48 |
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49 | TempGrid& temp = *MG::GetTempGrid();
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50 | temp.SetProperties(grid);
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51 |
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52 | MG::GetComm()->CommToGhosts(grid);
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53 |
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54 | for (grid_iter=grid.Iterators().Local().Begin(); grid_iter!=grid.Iterators().Local().End(); ++grid_iter) {
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55 | temp(*grid_iter) = diag * grid.GetVal(*grid_iter);
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56 | for (stencil_iter=disp.begin(); stencil_iter!=disp.end(); ++stencil_iter)
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57 | temp(*grid_iter) += stencil_iter->Val() * grid.GetVal(*grid_iter + stencil_iter->Disp());
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58 | }
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59 |
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60 | grid.SetGrid(temp);
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61 | }
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