source: src/Fragmentation/KeySet.cpp@ dcbb5d

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 dcbb5d was 94d5ac6, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: As we use GSL internally, we are as of now required to use GPL v2 license.

  • GNU Scientific Library is used at every place in the code, especially the sub-package LinearAlgebra is based on it which in turn is used really everywhere in the remainder of MoleCuilder. Hence, we have to use the GPL license for the whole of MoleCuilder. In effect, GPL's COPYING was present all along and stated the terms of the GPL v2 license.
  • Hence, I added the default GPL v2 disclaimer to every source file and removed the note about a (actually missing) LICENSE file.
  • also, I added a help-redistribute action which again gives the disclaimer of the GPL v2.
  • also, I changed in the disclaimer that is printed at every program start in builder_init.cpp.
  • TEST: Added check on GPL statement present in every module to test CodeChecks project-disclaimer.
  • Property mode set to 100644
File size: 2.9 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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/>.
21 */
22
23/*
24 * KeySet.cpp
25 *
26 * Created on: Oct 20, 2011
27 * Author: heber
28 */
29
30#ifdef HAVE_CONFIG_H
31#include <config.h>
32#endif
33
34#include "CodePatterns/MemDebug.hpp"
35
36#include <sstream>
37
38#include "CodePatterns/Log.hpp"
39
40#include "KeySet.hpp"
41
42/** Constructor of class KeySet.
43 *
44 * This class contains a set of indices for the atoms contained in a fragment.
45 *
46 */
47KeySet::KeySet()
48{}
49
50/** Destructor of class KeySet.
51 *
52 */
53KeySet::~KeySet()
54{}
55
56
57/** Comparator to allow for placing in a map.
58 *
59 * @param a instance to compare to
60 * @return true - this instance has less items or the first different item itself is less,
61 * false - else
62 */
63bool KeySet::operator<(const KeySet &a) const
64{
65 //LOG(0, "my check is used.");
66 if (size() < a.size()) {
67 return true;
68 } else {
69 if (size() > a.size()) {
70 return false;
71 } else {
72 KeySet::iterator IteratorA = begin();
73 KeySet::iterator IteratorB = a.begin();
74 while ((IteratorA != end()) && (IteratorB != a.end())) {
75 if ((*IteratorA) < (*IteratorB))
76 return true;
77 else if ((*IteratorA) > (*IteratorB)) {
78 return false;
79 } // else, go on to next index
80 IteratorA++;
81 IteratorB++;
82 } // end of while loop
83 }// end of check in case of equal sizes
84 }
85 return false; // if we reach this point, they are equal
86}
87
88/** Scans a single line for number and puts them into \a KeySet.
89 * \param *buffer buffer to scan
90 * \return true - at least one valid atom id parsed, false - CurrentSet is empty
91 */
92bool KeySet::ScanBufferIntoKeySet(char *buffer)
93{
94 std::stringstream line;
95 int AtomNr;
96 int status = 0;
97
98 line.str(buffer);
99 while (!line.eof()) {
100 line >> AtomNr;
101 if (AtomNr >= 0) {
102 insert(AtomNr); // insert at end, hence in same order as in file!
103 status++;
104 } // else it's "-1" or else and thus must not be added
105 }
106 std::stringstream output;
107 for(KeySet::iterator runner = begin(); runner != end(); runner++)
108 output << (runner == begin() ? "" : " " ) << (*runner);
109 LOG(2, "INFO: The scanned KeySet is " << output.str());
110 return (status != 0);
111}
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