source: src/atom_bondedparticleinfo.cpp@ 1e6249

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 1e6249 was 1e6249, checked in by Frederik Heber <heber@…>, 14 years ago

BondedParticle has virtual UpdateSteps() to allow consistent extending of trajectories.
  • Property mode set to 100644
File size: 2.2 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * atom_bondedparticleinfo.cpp
10 *
11 * Created on: Oct 19, 2009
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "CodePatterns/Assert.hpp"
23
24#include "WorldTime.hpp"
25
26#include "atom_bondedparticleinfo.hpp"
27
28/** Constructor of class BondedParticleInfo.
29 */
30BondedParticleInfo::BondedParticleInfo() :
31 AdaptiveOrder(0),
32 MaxOrder(false)
33{}
34
35/** Destructor of class BondedParticleInfo.
36 */
37BondedParticleInfo::~BondedParticleInfo()
38{}
39
40void BondedParticleInfo::AppendTrajectoryStep()
41{
42 ListOfBonds.push_back(BondList());
43}
44
45const BondList& BondedParticleInfo::getListOfBonds() const
46{
47 ASSERT(WorldTime::getTime() < ListOfBonds.size(),
48 "BondedParticleInfo::getBondsAtStep() - Access out of range: "
49 +toString(WorldTime::getTime())
50 +" not in [0,"+toString(ListOfBonds.size())+").");
51 return ListOfBonds[WorldTime::getTime()];
52}
53
54BondList& BondedParticleInfo::getListOfBonds()
55{
56 const unsigned int size = ListOfBonds.size();
57 ASSERT(WorldTime::getTime() <= size,
58 "BondedParticleInfo::getBondsAtStep() - Access out of range: "
59 +toString(WorldTime::getTime())
60 +" not in [0,"+toString(size)+"].");
61 if (WorldTime::getTime() == size) {
62 UpdateSteps();
63 }
64 return ListOfBonds[WorldTime::getTime()];
65}
66
67const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const
68{
69 ASSERT(_step < ListOfBonds.size(),
70 "BondedParticleInfo::getBondsAtStep() - Access out of range: "
71 +toString(_step)
72 +" not in [0,"+toString(ListOfBonds.size())+").");
73 return ListOfBonds[_step];
74}
75
76BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step)
77{
78 const unsigned int size = ListOfBonds.size();
79 ASSERT(_step <= size,
80 "BondedParticleInfo::getBondsAtStep() - Access out of range: "
81 +toString(_step)
82 +" not in [0,"+toString(size)+"].");
83 if (_step == size) {
84 UpdateSteps();
85 }
86 return ListOfBonds[_step];
87}
Note: See TracBrowser for help on using the repository browser.