Changeset 5f61dde
- Timestamp:
- Oct 17, 2011, 4:18:56 PM (13 years ago)
- Branches:
- 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
- Children:
- a9b86d
- Parents:
- 3613a2
- git-author:
- Frederik Heber <heber@…> (09/12/11 09:03:09)
- git-committer:
- Frederik Heber <heber@…> (10/17/11 16:18:56)
- Location:
- src/Fragmentation
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Fragmentation/parser.cpp
r3613a2 r5f61dde 30 30 #include "Helpers/defs.hpp" 31 31 #include "Helpers/helpers.hpp" 32 33 using namespace std;34 32 35 33 // ======================================= FUNCTIONS ========================================== -
src/Fragmentation/parser.hpp
r3613a2 r5f61dde 8 8 #ifndef PARSER_HPP_ 9 9 #define PARSER_HPP_ 10 11 using namespace std;12 10 13 11 /*********************************************** includes ***********************************/ … … 81 79 int *RowCounter; 82 80 int *ColumnCounter; 83 81 84 82 MatrixContainer(); 85 83 virtual ~MatrixContainer(); … … 87 85 bool InitialiseIndices(class MatrixContainer *Matrix = NULL); 88 86 bool ParseMatrix(std::istream &input, int skiplines, int skipcolumns, int MatrixNr); 89 virtual bool ParseFragmentMatrix(const char *name, const char *prefix, st ring suffix, int skiplines, int skipcolumns);87 virtual bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns); 90 88 bool AllocateMatrix(char **GivenHeader, int MCounter, int *RCounter, int *CCounter); 91 89 bool ResetMatrix(); … … 109 107 bool ParseIndices(); 110 108 bool SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySets, int Order, double sign); 111 bool ParseFragmentMatrix(const char *name, const char *prefix, st ring suffix, int skiplines, int skipcolumns);109 bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns); 112 110 }; 113 111 … … 118 116 bool ParseIndices(const char *name); 119 117 bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign); 120 bool ParseFragmentMatrix(const char *name, const char *prefix, st ring suffix, int skiplines, int skipcolumns);118 bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns); 121 119 }; 122 120 … … 130 128 bool SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order); 131 129 bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign); 132 bool ParseFragmentMatrix(const char *name, const char *prefix, st ring suffix, int skiplines, int skipcolumns);130 bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns); 133 131 private: 134 132 bool IsSymmetric;
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