source: src/Actions/FragmentationAction/FragmentationAutomationAction.def@ cd77fc

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 cd77fc was 69c733, checked in by Frederik Heber <heber@…>, 12 years ago

Added second part to FragmentationAutomationAction that calculates long-range part.

  • we create VMGJobs, as of now with a lot of 0 as sampled_grid.
  • added HAVE_VMG to compile on VMGJob only if vmg is available.
  • new option DoLongrange to FragmentationAutomationAction to deactivate long-range calculations by default.
  • Property mode set to 100644
File size: 2.2 KB
Line 
1/*
2 * FragmentationAutomationAction.def
3 *
4 * Created on: May 18, 2012
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
9#include <boost/filesystem/path.hpp>
10#include <string>
11#include <vector>
12
13#include "Parameters/Validators/DummyValidator.hpp"
14#include "Parameters/Validators/Ops_Validator.hpp"
15#include "Parameters/Validators/STLVectorValidator.hpp"
16#include "Parameters/Validators/Specific/ParserFileValidator.hpp"
17#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
18
19// i.e. there is an integer with variable name Z that can be found in
20// ValueStorage by the token "Z" -> first column: int, Z, "Z"
21// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
22#define paramtypes (std::vector< boost::filesystem::path >)(std::string)(std::string)(std::string)(boost::filesystem::path)(bool)
23#define paramtokens ("fragment-jobs")("fragment-path")("server-address")("server-port")("fragment-executable")("DoLongrange")
24#define paramdescriptions ("vector of fragment files")("prefix of each fragment file")("hostname of server")("controller port of server")("executable to launch on clients")("whether to calculate long-range contributions")
25#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT("127.0.0.1"))(PARAM_DEFAULT("1026"))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))
26#define paramreferences (jobfiles)(path)(host)(port)(executable)(DoLongrange)
27#define paramvalids \
28(STLVectorValidator< std::vector< boost::filesystem::path > >(ParserFileValidator() && FilePresentValidator())) \
29(DummyValidator< std::string >()) \
30(DummyValidator< std::string >()) \
31(DummyValidator< std::string >()) \
32(DummyValidator< boost::filesystem::path >()) \
33(DummyValidator< bool >())
34
35#undef statetypes
36#undef statereferences
37
38// some defines for all the names, you may use ACTION, STATE and PARAMS
39#define CATEGORY Fragmentation
40#define MENUNAME "fragmentation"
41#define MENUPOSITION 3
42#define ACTIONNAME FragmentationAutomation
43#define TOKEN "fragment-automation"
44
45
46// finally the information stored in the ActionTrait specialization
47#define DESCRIPTION "calculates each fragment by using a server with a client pool"
48#undef SHORTFORM
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