source: src/FunctionApproximation/FunctionArgument.hpp@ eb1efe

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 eb1efe was eb1efe, checked in by Frederik Heber <heber@…>, 12 years ago

Extended LevMartester to fit a Tersoff potential to the first order fragments.

  • this required adding a globalid to argument_t for the triplefunction to work, i.e. in order to get at possible neighbouring atoms and their distances. This requires some global information.
  • TESTFIX: We don't need static variable CurrentConfiguration in ManyBodyPotential_TersoffTest anymore as we have the index to the current configuration now stored in each argument_t.
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * FunctionArgument.hpp
3 *
4 * Created on: 02.10.2012
5 * Author: heber
6 */
7
8#ifndef FUNCTIONARGUMENT_HPP_
9#define FUNCTIONARGUMENT_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <utility>
17#include <iosfwd>
18
19/** This class encapsulates all information with respect to a single argument
20 * for a high-dimensional model function.
21 *
22 * We restrict ourselves here to a function that dependent on a set of
23 * three-dimensional vectors, i.e. a set of positions in space. And for
24 * the moment to distances in between these sets.
25 *
26 */
27struct argument_t
28{
29 //!> grant operator access to private parts
30 friend std::ostream& operator<<(std::ostream &ost, const argument_t &arg);
31
32 //!> typedef for the two indices of the argument
33 typedef std::pair<size_t, size_t> indices_t;
34
35 /** Default constructor for class argument_t.
36 *
37 */
38 argument_t() :
39 indices( std::make_pair(0,1) ),
40 distance(0.),
41 globalid(-1)
42 {}
43
44 /** Constructor for class argument_t.
45 *
46 * This constructors uses the index pair (0,1) as default.
47 *
48 * \param _distance distance argument
49 */
50 argument_t(const double &_distance) :
51 indices( std::make_pair(0,1) ),
52 distance(_distance),
53 globalid(-1)
54 {}
55
56 /** Constructor for class argument_t.
57 *
58 * \param _indices pair of indices associated with the \a _distance
59 * \param _distance distance argument
60 */
61 argument_t(const indices_t &_indices, const double &_distance) :
62 indices( _indices ),
63 distance(_distance),
64 globalid(-1)
65 {}
66
67 //!> indices between which the distance is given
68 indices_t indices;
69 //!> distance
70 double distance;
71 //!> global id refers to some global index, e.g. the configuration id in training set
72 size_t globalid;
73};
74
75/** Print given \a arg to stream \a ost.
76 *
77 * \param ost output stream to print to
78 * \param arg argument to print
79 * \return output stream for concatenation
80 */
81std::ostream& operator<<(std::ostream &ost, const argument_t &arg);
82
83
84#endif /* FUNCTIONARGUMENT_HPP_ */
Note: See TracBrowser for help on using the repository browser.