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 6bc51d was 6bc51d, checked in by Saskia Metzler <metzler@…>, 15 years ago |
Work-in-progress commit of change tracker and parser
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1.5 KB
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1 | /*
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2 | * Matrix.hpp
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3 | *
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4 | * Created on: Mar 2, 2010
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5 | * Author: metzler
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6 | */
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7 |
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8 | #ifndef MATRIX_HPP_
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9 | #define MATRIX_HPP_
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10 |
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11 | #include "memoryallocator.hpp"
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12 | #include <vector>
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13 |
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14 | using namespace std;
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15 |
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16 | /**
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17 | * "Generic" field content type. Holds a value as its string representation as
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18 | * to use in a text file.
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19 | */
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20 | class FieldContent {
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21 | public:
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22 | string getAsString();
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23 | int getAsInt();
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24 | double getAsDouble();
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25 | void set(string valueToSet);
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26 | void set(int valueToSet);
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27 | void set(double valueToSet);
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28 | private:
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29 | string value;
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30 | };
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31 |
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32 | /**
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33 | * Holds the data of a matrix.
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34 | */
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35 | class Matrix {
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36 | public:
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37 | Matrix(int rows, int columns);
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38 | ~Matrix();
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39 | void setHeader(const string text);
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40 | string getHeader();
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41 | int getNumberOfRows();
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42 | int getNumberOfColumns();
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43 | void setField(int rowIndex, int columnIndex, FieldContent value);
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44 | FieldContent getField(int rowIndex, int columnIndex);
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45 |
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46 | private:
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47 | string header;
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48 | vector<vector<FieldContent> > fields;
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49 | };
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50 |
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51 | /**
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52 | * Reads matrix with any formatting from a file.
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53 | */
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54 | class MatrixReader {
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55 | public:
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56 | MatrixReader();
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57 | MatrixReader(char columnSep, char rowInitializer, char rowTerminator, char skipInitiator, char skipTerminator);
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58 | Matrix* read(char* fileName, int rowOffset, int columnOffset);
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59 |
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60 | private:
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61 | int determineNumberOfColumns();
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62 | char skipBegin;
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63 | char skipEnd;
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64 | char columnSeparator;
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65 | char rowBegin;
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66 | char rowEnd;
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67 | };
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68 |
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69 | /**
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70 | * Writes a matrix with any formatting to a file.
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71 | */
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72 | class MatrixWriter {
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73 | public:
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74 | void write(char* fileName, Matrix* matrix, char columnSeparator, char rowInitializer, char rowTerminator);
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75 | };
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76 |
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77 | #endif /* MATRIX_HPP_ */
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