source: src/leastsquaremin.cpp@ bc8a41

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 Candidate_v1.7.0 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 bc8a41 was bf3817, checked in by Frederik Heber <heber@…>, 15 years ago

Added ifdef HAVE_CONFIG and config.h include to each and every cpp file.

  • is now topmost in front of MemDebug.hpp (and any other).
  • Property mode set to 100644
File size: 802 bytes
RevLine 
[54a746]1/*
2 * leastsquaremin.cpp
3 *
4 * Created on: Aug 18, 2009
5 * Author: heber
6 */
7
[bf3817]8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
[112b09]13#include "Helpers/MemDebug.hpp"
14
[f66195]15#include <iostream>
16
[54a746]17#include "leastsquaremin.hpp"
[57f243]18#include "LinearAlgebra/Vector.hpp"
[54a746]19
20/** Determines sum of squared distances of \a X to all \a **vectors.
21 * \param *x reference vector
22 * \param *params
23 * \return sum of square distances
24 */
[776b64]25double LSQ (const gsl_vector * const x, void * params)
[54a746]26{
27 double sum = 0.;
28 struct LSQ_params *par = (struct LSQ_params *)params;
[776b64]29 const Vector ** vectors = par->vectors;
[54a746]30 int num = par->num;
31
32 for (int i=num;i--;) {
33 for(int j=NDIM;j--;)
[0a4f7f]34 sum += (gsl_vector_get(x,j) - (vectors[i])->at(j))*(gsl_vector_get(x,j) - (vectors[i])->at(j));
[54a746]35 }
36
37 return sum;
38};
39
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