source: src/Descriptors/AtomIdDescriptor.cpp@ 72b467

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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 TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 72b467 was 795c0f, checked in by Frederik Heber <heber@…>, 10 years ago

World::getAtoms() now has const versions as well.

  • this in turn required to adapt all AtomDescriptors and some fixes, e.g. predicate is now const member and works on const atom ptr.
  • Property mode set to 100644
File size: 2.2 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[94d5ac6]5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
[bcf653]21 */
22
[fc1b24]23/*
24 * AtomIdDescriptor.cpp
25 *
26 * Created on: Feb 5, 2010
27 * Author: crueger
28 */
29
[bf3817]30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[ad011c]35#include "CodePatterns/MemDebug.hpp"
[112b09]36
[fc1b24]37#include "AtomIdDescriptor.hpp"
[7a1ce5]38#include "AtomIdDescriptor_impl.hpp"
[fc1b24]39
[6f0841]40#include "Atom/atom.hpp"
[02ce36]41#include "CodePatterns/Observer/ObservedContainer_impl.hpp"
[fc1b24]42
43using namespace std;
44
[7a1ce5]45
[7042f45]46AtomIdDescriptor_impl::AtomIdDescriptor_impl(atomId_t _id) :
[fc1b24]47 id(_id)
48{}
49
[7a1ce5]50AtomIdDescriptor_impl::~AtomIdDescriptor_impl()
[fc1b24]51{}
52
[795c0f]53bool AtomIdDescriptor_impl::predicate(std::pair<atomId_t,const atom*> atom) const {
[f16a4b]54 return atom.first==id;
[d1c5e2]55}
56
[7042f45]57AtomDescriptor AtomById(atomId_t id){
[7a1ce5]58 return AtomDescriptor(AtomDescriptor::impl_ptr(new AtomIdDescriptor_impl(id)));
[d1c5e2]59}
60
[f16a4b]61atom *AtomIdDescriptor_impl::find(){
[41aa39]62 World::AtomSet &atoms = getAtoms();
[57f743]63 World::AtomSet::const_iterator res = atoms.find(id);
[fc1b24]64 return (res!=atoms.end())?((*res).second):0;
65}
66
[795c0f]67const atom *AtomIdDescriptor_impl::find() const {
68 const World::AtomSet &atoms = getAtoms();
69 World::AtomSet::const_iterator res = atoms.find(id);
70 return (res!=atoms.end())?((*res).second):0;
71}
72
[f16a4b]73vector<atom*> AtomIdDescriptor_impl::findAll(){
[fc1b24]74 atom *res = find();
75 return (res)?(vector<atom*>(1,res)):(vector<atom*>());
76}
[795c0f]77
78vector<const atom*> AtomIdDescriptor_impl::findAll() const {
79 const atom *res = find();
80 return (res)?(vector<const atom*>(1,res)):(vector<const atom*>());
81}
Note: See TracBrowser for help on using the repository browser.