Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
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
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_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
Last change
on this file since f45a91 was f01769, checked in by Frederik Heber <heber@…>, 10 years ago |
Replaced World::getAtom() wherever possible by const version.
- some AtomSet member functions now have const atom ptr instead of atom ptr.
- molecule can return const and non-const AtomSet.
- added FromIdToConstAtom to allow iterate through atoms in molecule (which
are stored by id, not by ptr) in const fashion.
- in molecule::isInMolecule() is now const, ::CopyMolecule..() is non-const
(because copying involves father atom who is stored non-const).
|
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Property mode
set to
100644
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File size:
1.8 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) 2014 Frederik Heber. All rights reserved.
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5 | *
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6 | *
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7 | * This file is part of MoleCuilder.
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8 | *
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9 | * MoleCuilder is free software: you can redistribute it and/or modify
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10 | * it under the terms of the GNU General Public License as published by
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11 | * the Free Software Foundation, either version 2 of the License, or
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12 | * (at your option) any later version.
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13 | *
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14 | * MoleCuilder is distributed in the hope that it will be useful,
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15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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17 | * GNU General Public License for more details.
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18 | *
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19 | * You should have received a copy of the GNU General Public License
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20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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21 | */
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22 |
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23 | /*
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24 | * Value_molecule.cpp
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25 | *
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26 | * Created on: Sep 11, 2014
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27 | * Author: heber
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28 | */
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29 |
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30 | // include config.h
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31 | #ifdef HAVE_CONFIG_H
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32 | #include <config.h>
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33 | #endif
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34 |
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35 | #include "CodePatterns/MemDebug.hpp"
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36 |
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37 | #include "Value_molecule.hpp"
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38 |
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39 | #include "Descriptors/MoleculeNameDescriptor.hpp"
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40 |
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41 | #include "molecule.hpp"
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42 | #include "World.hpp"
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43 |
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44 | template <>
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45 | bool Value<const molecule *>::isValidAsString(const std::string &_value) const throw(ParameterValidatorException)
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46 | {
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47 | return (const_cast<const World &>(World::getInstance()).getMolecule(MoleculeByName(_value)) != NULL);
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48 | }
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49 |
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50 | template <>
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51 | const std::string Value<const molecule *>::getAsString() const throw(ParameterValueException)
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52 | {
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53 | return get()->getName();
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54 | }
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55 |
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56 | template <>
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57 | void Value<const molecule *>::setAsString(const std::string &_value) throw(ParameterException)
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58 | {
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59 | const molecule * temp = const_cast<const World &>(World::getInstance()).
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60 | getMolecule(MoleculeByName(_value));
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61 | if (temp != NULL)
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62 | set(temp);
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63 | }
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64 |
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65 |
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