source: src/Parser/PdbAtomInfoContainer.cpp@ 4fbca9c

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 4fbca9c was 4fbca9c, checked in by Frederik Heber <heber@…>, 14 years ago

PdbParser::save() fully working.
  • Property mode set to 100644
File size: 2.5 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 * PdbAtomInfoContainer.cpp
10 *
11 * Created on: Dec 4, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "Helpers/MemDebug.hpp"
21
22//#include "Helpers/Assert.hpp"
23//#include "Helpers/Log.hpp"
24#include "Helpers/toString.hpp"
25//#include "Helpers/Verbose.hpp"
26#include "PdbAtomInfoContainer.hpp"
27
28
29PdbAtomInfoContainer::PdbAtomInfoContainer() :
30 serial(0),
31 name("-"),
32 altloc('0'),
33 resName("-"),
34 chainID('0'),
35 resSeq(0),
36 iCode(' '),
37 occupancy(0.),
38 tempFactor(0.),
39 charge(0)
40{}
41
42PdbAtomInfoContainer::~PdbAtomInfoContainer()
43{}
44
45void PdbAtomInfoContainer::set(const PdbKey::PdbDataKey key, std::string value)
46{
47 switch (key) {
48 case PdbKey::serial :
49 ScanKey(serial, value);
50 break;
51 case PdbKey::name :
52 ScanKey(name, value);
53 break;
54 case PdbKey::altloc :
55 ScanKey(altloc, value);
56 break;
57 case PdbKey::resName :
58 ScanKey(resName, value);
59 break;
60 case PdbKey::chainID :
61 ScanKey(chainID, value);
62 break;
63 case PdbKey::resSeq :
64 ScanKey(resSeq, value);
65 break;
66 case PdbKey::iCode :
67 ScanKey(iCode, value);
68 break;
69 case PdbKey::occupancy :
70 ScanKey(occupancy, value);
71 break;
72 case PdbKey::tempFactor :
73 ScanKey(tempFactor, value);
74 break;
75 case PdbKey::charge :
76 ScanKey(charge, value);
77 break;
78 default :
79 std::cout << "Unknown key: " << key << ", value: " << value << std::endl;
80 break;
81 }
82}
83
84std::string PdbAtomInfoContainer::get(const PdbKey::PdbDataKey key) const
85{
86 switch (key) {
87 case PdbKey::serial :
88 return toString(serial);
89 case PdbKey::name :
90 return toString(name);
91 case PdbKey::altloc :
92 return toString(altloc);
93 case PdbKey::resName :
94 return toString(resName);
95 case PdbKey::chainID :
96 return toString(chainID);
97 case PdbKey::resSeq :
98 return toString(resSeq);
99 case PdbKey::iCode :
100 return toString(iCode);
101 case PdbKey::occupancy :
102 return toString(occupancy);
103 case PdbKey::tempFactor :
104 return toString(tempFactor);
105 case PdbKey::charge :
106 return toString(charge);
107 default :
108 std::cout << "Unknown key: " << key << std::endl;
109 return "";
110 }
111}
112
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