source: src/Fragmentation/MatrixContainer.hpp@ d6b12c

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 d6b12c was 942906, checked in by Frederik Heber <heber@…>, 13 years ago

Added serialize() template functions to MatrixContainer and KeySetsContainer.
  • Property mode set to 100644
File size: 2.3 KB
Line 
1/*
2 * MatrixContainer.hpp
3 *
4 * Created on: Sep 15, 2011
5 * Author: heber
6 */
7
8#ifndef MATRIXCONTAINER_HPP_
9#define MATRIXCONTAINER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <vector>
17
18#include "boost/serialization/vector.hpp"
19
20/** Contains a sequence of matrices parsed from file.
21 *
22 */
23class MatrixContainer {
24 public:
25 typedef std::vector<std::vector<double> > MatrixArray;
26 typedef std::vector<MatrixArray> ArrayOfMatrices;
27 typedef std::vector<std::string> StringVector;
28 typedef std::vector<int> IntVector;
29 typedef std::vector<IntVector> VectorOfIntVectors;
30
31 ArrayOfMatrices Matrix;
32 VectorOfIntVectors Indices;
33 StringVector Header;
34 int MatrixCounter;
35 IntVector RowCounter;
36 IntVector ColumnCounter;
37
38 MatrixContainer();
39 virtual ~MatrixContainer();
40
41 bool InitialiseIndices(class MatrixContainer *Matrix = NULL);
42 bool ParseMatrix(std::istream &input, int skiplines, int skipcolumns, size_t MatrixNr);
43 virtual bool ParseFragmentMatrix(const std::string name, const std::string prefix, std::string suffix, int skiplines, int skipcolumns);
44 bool AllocateMatrix(StringVector GivenHeader, int MCounter, IntVector RCounter, IntVector CCounter);
45 bool ResetMatrix();
46 double FindMinValue();
47 double FindMaxValue();
48 bool SetLastMatrix(double value, int skipcolumns);
49 bool SetLastMatrix(const MatrixArray &values, int skipcolumns);
50 //bool ParseIndices();
51 //bool SumSubValues();
52 bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySets, int Order);
53 bool WriteTotalFragments(const std::string name, const std::string prefix);
54 bool WriteLastMatrix(const std::string name, const std::string prefix, const std::string suffix);
55
56 bool operator==(const MatrixContainer &other) const;
57
58 bool operator!=(const MatrixContainer &other) const {
59 return !(*this == other);
60 }
61
62private:
63 friend class boost::serialization::access;
64 // serialization
65 template<class Archive>
66 void serialize(Archive & ar, const unsigned int version)
67 {
68 ar & Matrix;
69 ar & Indices;
70 ar & Header;
71 ar & MatrixCounter;
72 ar & RowCounter;
73 ar & ColumnCounter;
74 }
75};
76
77std::ostream & operator << (std::ostream &ost, const MatrixContainer &m);
78
79#endif /* MATRIXCONTAINER_HPP_ */
Note: See TracBrowser for help on using the repository browser.