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 1b6415a was ceaab1, checked in by Frederik Heber <heber@…>, 10 years ago |
|
AddAtom now adds a molecule (atom always associated with a molecule).
- also by default, constructs a new molecule if none has been selected.
- we missed changing the atom id on redo (new ones have different ids) and
especially now telling the associated molecule about it. This is changed
with a new molecule::changeAtomId().
|
-
Property mode
set to
100644
|
|
File size:
1.4 KB
|
| Rev | Line | |
|---|
| [8bb05e] | 1 | /*
|
|---|
| 2 | * AddAction.def
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Aug 26, 2010
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | // all includes and forward declarations necessary for non-integral types below
|
|---|
| [f10b0c] | 9 | #include "LinearAlgebra/Vector.hpp"
|
|---|
| [8bb05e] | 10 | #include "World.hpp"
|
|---|
| 11 | class element;
|
|---|
| 12 |
|
|---|
| [23958d] | 13 | #include "Parameters/Validators/Specific/BoxVectorValidator.hpp"
|
|---|
| 14 | #include "Parameters/Validators/Specific/ElementValidator.hpp"
|
|---|
| [649aaa] | 15 |
|
|---|
| [8bb05e] | 16 | // i.e. there is an integer with variable name Z that can be found in
|
|---|
| 17 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
|
|---|
| [6ba9ba] | 18 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
|
|---|
| [f10b0c] | 19 | //#define paramtypes (const element *)(BoxVector) TODO: use a validator
|
|---|
| 20 | #define paramtypes (const element *)(Vector)
|
|---|
| [e4afb4] | 21 | #define paramtokens ("add-atom")("domain-position")
|
|---|
| 22 | #define paramdescriptions ("element of new atom")("position within current domain")
|
|---|
| [8bb05e] | 23 | #define paramreferences (elemental)(position)
|
|---|
| [6ba9ba] | 24 | #define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)
|
|---|
| [23958d] | 25 | #define paramvalids \
|
|---|
| 26 | (ElementValidator()) \
|
|---|
| 27 | (BoxVectorValidator())
|
|---|
| [8bb05e] | 28 |
|
|---|
| [ceaab1] | 29 | #define statetypes (std::vector<atomId_t>)
|
|---|
| 30 | #define statereferences (ids)
|
|---|
| [8bb05e] | 31 |
|
|---|
| 32 | // some defines for all the names, you may use ACTION, STATE and PARAMS
|
|---|
| 33 | #define CATEGORY Atom
|
|---|
| [052bfd8] | 34 | #define MENUNAME "atom"
|
|---|
| 35 | #define MENUPOSITION 1
|
|---|
| [8bb05e] | 36 | #define ACTIONNAME Add
|
|---|
| 37 | #define TOKEN "add-atom"
|
|---|
| [24fbf3] | 38 |
|
|---|
| 39 | // finally the information stored in the ActionTrait specialization
|
|---|
| 40 | #define DESCRIPTION "add atom of specified element"
|
|---|
| 41 | #define SHORTFORM "a"
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
