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
|
Last change
on this file since 691be4 was 691be4, checked in by Frederik Heber <heber@…>, 12 years ago |
|
FunctionArgument now contains charges, too, and rewrote Extractors accordingly.
- gatherDistancesFromFragment is now what we mostly want: Returns exactly the
arguments in the way we specify.
- PairPotential_AngleUnitTest now has gives additional types to potential's
cstor.
|
-
Property mode
set to
100644
|
|
File size:
1.4 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 | * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
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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 | * FunctionArgument.cpp
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| 26 | *
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| 27 | * Created on: Nov 28, 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 "FunctionArgument.hpp"
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| 40 |
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| 41 | #include <iostream>
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| 42 |
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| 43 | std::ostream& operator<<(std::ostream &ost, const argument_t &arg)
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| 44 | {
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| 45 | ost << "[(" << arg.indices.first << "," << arg.indices.second
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| 46 | << "), q( " << arg.types.first << "," << arg.types.second << "),"
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| 47 | << "r=" << arg.distance;
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| 48 | return ost;
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| 49 | }
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