Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 4464ef was a9b86d, checked in by Frederik Heber <heber@…>, 13 years ago |
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Split up modules parser.[ch]pp into one module per class.
- fixed inclusion of parser.hpp in some other files.
- for the moment we have to use libMolecuilderUI for joiner and analyzer.
- Removed inline definition from FixedDigitNumber().
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Property mode
set to
100644
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File size:
885 bytes
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| Rev | Line | |
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| [a9b86d] | 1 | /*
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| 2 | * HessianMatrix.hpp
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| 3 | *
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| 4 | * Created on: Sep 15, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef HESSIANMATRIX_HPP_
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| 9 | #define HESSIANMATRIX_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include "MatrixContainer.hpp"
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| 17 |
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| 18 | class KeySetsContainer;
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| 19 |
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| 20 | /** Represents a parsed hessian matrix (second derivatives).
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| 21 | *
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| 22 | */
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| 23 | class HessianMatrix : public MatrixContainer {
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| 24 | public:
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| 25 | HessianMatrix();
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| 26 | //~HessianMatrix();
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| 27 | bool ParseIndices(char *name);
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| 28 | bool SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order);
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| 29 | bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
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| 30 | bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
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| 31 | private:
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| 32 | bool IsSymmetric;
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| 33 | };
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| 34 |
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| 35 |
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| 36 |
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| 37 | #endif /* HESSIANMATRIX_HPP_ */
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