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 2affd1 was 2affd1, checked in by Frederik Heber <heber@…>, 9 years ago |
|
Removed molecules_deprecated from World and unnecessary includes of MoleculeListClass and all insert/erase.
- this goes along the lines of removing "remove me when we don't need
MoleculeCistClass anymore".
|
-
Property mode
set to
100644
|
|
File size:
1.2 KB
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * SaveAdjacencyAction.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
|
|---|
| 9 | #include "Parameters/Validators/Ops_Validator.hpp"
|
|---|
| 10 | #include "Parameters/Validators/Specific/FilePresentValidator.hpp"
|
|---|
| 11 |
|
|---|
| 12 | // i.e. there is an integer with variable name Z that can be found in
|
|---|
| 13 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
|
|---|
| 14 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
|
|---|
| 15 | #define paramtypes (boost::filesystem::path)
|
|---|
| 16 | #define paramtokens ("save-adjacency")
|
|---|
| 17 | #define paramdescriptions ("name of the adjacency file to write to")
|
|---|
| 18 | #undef paramdefaults
|
|---|
| 19 | #define paramreferences (adjacencyfile)
|
|---|
| 20 | #define paramvalids \
|
|---|
| 21 | (!FilePresentValidator())
|
|---|
| 22 |
|
|---|
| 23 | #undef statetypes
|
|---|
| 24 | #undef statereferences
|
|---|
| 25 |
|
|---|
| 26 | // some defines for all the names, you may use ACTION, STATE and PARAMS
|
|---|
| 27 | #define CATEGORY Molecule
|
|---|
| 28 | #define MENUNAME "molecule"
|
|---|
| 29 | #define MENUPOSITION 10
|
|---|
| 30 | #define ACTIONNAME SaveAdjacency
|
|---|
| 31 | #define TOKEN "save-adjacency"
|
|---|
| 32 |
|
|---|
| 33 |
|
|---|
| 34 | // finally the information stored in the ActionTrait specialization
|
|---|
| 35 | #define DESCRIPTION "store adjacency of each atom to file"
|
|---|
| 36 | #define SHORTFORM "J"
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
