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 986ed3 was ead4e6, checked in by Tillmann Crueger <crueger@…>, 15 years ago |
|
Made the periodentafel use STL-containers instead of custom llists
|
-
Property mode
set to
100644
|
|
File size:
950 bytes
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * leastsquaremin.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Aug 18, 2009
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef LEASTSQUAREMIN_HPP_
|
|---|
| 9 | #define LEASTSQUAREMIN_HPP_
|
|---|
| 10 |
|
|---|
| 11 | using namespace std;
|
|---|
| 12 |
|
|---|
| 13 | /*********************************************** includes ***********************************/
|
|---|
| 14 |
|
|---|
| 15 | // include config.h
|
|---|
| 16 | #ifdef HAVE_CONFIG_H
|
|---|
| 17 | #include <config.h>
|
|---|
| 18 | #endif
|
|---|
| 19 |
|
|---|
| 20 | #include <gsl/gsl_vector.h>
|
|---|
| 21 |
|
|---|
| 22 | /****************************************** forward declarations *****************************/
|
|---|
| 23 |
|
|---|
| 24 | class element;
|
|---|
| 25 | class molecule;
|
|---|
| 26 | class Vector;
|
|---|
| 27 |
|
|---|
| 28 | /********************************************** declarations *******************************/
|
|---|
| 29 |
|
|---|
| 30 | /** Parameter structure for least square minimsation.
|
|---|
| 31 | */
|
|---|
| 32 | struct LSQ_params {
|
|---|
| 33 | const Vector **vectors;
|
|---|
| 34 | int num;
|
|---|
| 35 | };
|
|---|
| 36 |
|
|---|
| 37 | double LSQ(const gsl_vector * const x, void * params);
|
|---|
| 38 |
|
|---|
| 39 | /** Parameter structure for least square minimsation.
|
|---|
| 40 | */
|
|---|
| 41 | struct lsq_params {
|
|---|
| 42 | gsl_vector *x;
|
|---|
| 43 | const molecule *mol;
|
|---|
| 44 | const element *type;
|
|---|
| 45 | };
|
|---|
| 46 |
|
|---|
| 47 |
|
|---|
| 48 |
|
|---|
| 49 | #endif /* LEASTSQUAREMIN_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
