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
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
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
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since c79d7a was 7debff, checked in by Frederik Heber <heber@…>, 9 years ago |
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VMGData additionally stores absolute residual.
- we check for absolute residual to be less than 1e-5 in any case, otherwise
issue a warning.
- either relative or absolute residual must be less than precision. This is
the check used by vmg. Otherwise we may get false failed convergence warnings
because not relative but absolute residual reached precision threshold.
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-
Property mode
set to
100644
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File size:
2.0 KB
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| 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) 2012 University of Bonn. All rights reserved.
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| 5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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| 6 | *
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| 7 | *
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| 8 | * This file is part of MoleCuilder.
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| 9 | *
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| 10 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 11 | * it under the terms of the GNU General Public License as published by
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| 12 | * the Free Software Foundation, either version 2 of the License, or
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| 13 | * (at your option) any later version.
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| 14 | *
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| 15 | * MoleCuilder is distributed in the hope that it will be useful,
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| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 18 | * GNU General Public License for more details.
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| 19 | *
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| 20 | * You should have received a copy of the GNU General Public License
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| 21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 22 | */
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| 23 |
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| 24 | /*
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| 25 | * VMGData.cpp
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| 26 | *
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| 27 | * Created on: Aug 6, 2012
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| 28 | * Author: heber
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| 29 | */
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| 30 |
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| 31 |
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| 32 | // include config.h
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| 33 | #ifdef HAVE_CONFIG_H
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| 34 | #include <config.h>
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| 35 | #endif
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| 36 |
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| 37 | #include "CodePatterns/MemDebug.hpp"
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| 38 |
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| 39 | #include "VMGData.hpp"
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| 40 |
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| 41 | #include <iostream>
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| 42 |
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| 43 | VMGData::VMGData(const SamplingGridProperties &_props) :
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| 44 | sampled_potential(_props),
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| 45 | nuclei_long(0.),
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| 46 | electron_long(0.),
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| 47 | hasForces(false),
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| 48 | relative_residual(0.),
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| 49 | residual(0.),
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| 50 | precision(0.)
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| 51 | {}
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| 52 |
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| 53 | VMGData::VMGData() :
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| 54 | nuclei_long(0.),
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| 55 | electron_long(0.),
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| 56 | hasForces(false),
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| 57 | relative_residual(0.),
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| 58 | residual(0.),
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| 59 | precision(0.)
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| 60 | {}
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| 61 |
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| 62 | std::ostream & operator<<(std::ostream &ost, const VMGData &data)
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| 63 | {
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| 64 | ost << "Nuclei long-Range energy: " << data.nuclei_long << std::endl;
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| 65 | ost << "Electron long-Range energy: " << data.electron_long << std::endl;
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| 66 | ost << "Nuclei long-Range forces: " << data.forces << std::endl;
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| 67 | ost << "Residual: " << data.residual << std::endl;
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| 68 | ost << "Relative residual: " << data.relative_residual << std::endl;
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| 69 | ost << "Desired precision: " << data.precision << std::endl;
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| 70 | return ost;
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| 71 | }
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