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 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 |
|
|---|
| 20 | class Box;
|
|---|
| 21 | class BoxVector;
|
|---|
| 22 | class RealSpaceMatrix;
|
|---|
| 23 | class 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 | */
|
|---|
| 30 | struct 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 | */
|
|---|
| 42 | struct RealSpaceMatrixValue
|
|---|
| 43 | {
|
|---|
| 44 | double matrix[(NDIM*(NDIM+1))/2];
|
|---|
| 45 |
|
|---|
| 46 | RealSpaceMatrix toRealSpaceMatrix() const;
|
|---|
| 47 | };
|
|---|
| 48 |
|
|---|
| 49 | #endif /* VALUES_HPP_ */
|
|---|
| 50 |
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
