Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
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| 1 | /*
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| 2 | * StructuralOptimizationAction.def
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| 3 | *
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| 4 | * Created on: Aug 02, 2014
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | // all includes and forward declarations necessary for non-integral types below
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| 9 | #include "Parameters/Validators/GenericValidators.hpp"
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| 10 |
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| 11 | // i.e. there is an integer with variable name Z that can be found in
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| 12 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 13 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 14 | #define paramtypes (unsigned int)(bool)(bool)
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| 15 | #define paramtokens ("steps")("output-every-step")("keep-bondgraph")
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| 16 | #define paramdescriptions ("numer of MD steps to perform")("whether we should update the timestep in each descent step sp as to visualize the minimisation")("whether the bond graph should be kept the same during each step and not updated")
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| 17 | #define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))
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| 18 | #define paramreferences (steps)(DoOutput)(DontCreateGraphEachStep)
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| 19 | #define paramvalids \
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| 20 | (NotZeroValidator< unsigned int >()) \
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| 21 | (DummyValidator<bool>()) \
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| 22 | (DummyValidator<bool>())
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| 23 |
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| 24 | #undef statetypes
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| 25 | #undef statereferences
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| 26 |
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| 27 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 28 | #define CATEGORY Fragmentation
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| 29 | #define MENUNAME "fragmentation"
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| 30 | #define MENUPOSITION 6
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| 31 | #define ACTIONNAME StructuralOptimization
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| 32 | #define TOKEN "optimize-structure"
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| 33 |
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| 34 |
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| 35 | // finally the information stored in the ActionTrait specialization
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| 36 | #define DESCRIPTION "optimize the selected atoms by calculating forces via the fragmentation scheme"
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| 37 | #undef SHORTFORM
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