source: src/Actions/Values.hpp@ 043598

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 043598 was 33e801, checked in by Frederik Heber <heber@…>, 10 years ago

Added ParameterPair (i.e. "key = value;") to allow other string output.

  • this will solve the problem of vectors of key-value-pairs not properly converted into a single string because of missing semicolon.
  • FIX: toCLIString used functions toPythonString if possible.
  • Property mode set to 100644
File size: 1.1 KB
Line 
1/*
2 * Values.hpp
3 *
4 * Created on: Jun 7, 2010
5 * Author: heber
6 */
7
8#ifndef VALUES_HPP_
9#define VALUES_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "LinearAlgebra/defs.hpp"
17
18#include <string>
19
20class Box;
21class BoxVector;
22class RealSpaceMatrix;
23class Vector;
24
25/** This is just a temporary container for values parsed from the command line.
26 * I.e. this is only used within CommandLineParser, where VectorType and alikes
27 * are registered as VectorValue and lateron inside the CommandLineQuery placed
28 * into the real vector.
29 */
30struct VectorValue
31{
32 double vector[NDIM];
33
34 Vector toVector() const;
35 BoxVector toBoxVector(Box &_box) const;
36};
37
38/** This is just a temporary container for values parsed from the command line.
39 * I.e. this is only used within CommandLineParser, where BoxType is registered
40 * as BoxValue and lateron inside the CommandLineQuery placed into the real Box.
41 */
42struct RealSpaceMatrixValue
43{
44 double matrix[(NDIM*(NDIM+1))/2];
45
46 RealSpaceMatrix toRealSpaceMatrix() const;
47};
48
49#endif /* VALUES_HPP_ */
50
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