Changeset 322d58 for src/Actions/MoleculeAction/ForceAnnealingAction.def

Timestamp:

Apr 4, 2018, 4:59:48 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

bca6b6

Parents:

1e49e6

git-author:

Frederik Heber <heber@…> (04/06/17 05:09:37)

git-committer:

Frederik Heber <frederik.heber@…> (04/04/18 16:59:48)

Message:

ForceAnnealing now uses step width according to Barzilai-Borwein method.

• this is not as good as what MPQC does but as long as Actions don't have an internal state, we cannot do anything better, e.g. a real line-search.
• removed paramater delta from optimize-structure.
• DOCU: Updated entry in user guide and noted Barzilai-Borwein method.
• TESTS: removed deltat from force annealing regression tests.
• TESTS: switched off StructureOptimization integration tests as poolworkers crash at the moment, making the tests hang indefinitely.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.def

@@ -16 +16 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
-#define paramtypes (boost::filesystem::path)(double)(unsigned int)(bool)
-#define paramtokens ("forces-file")("deltat")("steps")("output-every-step")
-#define paramdescriptions ("file containing")("time step width")("fixed number of optimization steps to be performed")("whether WorldTime should be increased and output written after every step, useful if optimization might hang")
-#define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(0.1))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))
-#define paramreferences (forcesfile)(Deltat)(steps)(DoOutput)
+#define paramtypes (boost::filesystem::path)(unsigned int)(bool)
+#define paramtokens ("forces-file")("steps")("output-every-step")
+#define paramdescriptions ("file containing")("fixed number of optimization steps to be performed")("whether WorldTime should be increased and output written after every step, useful if optimization might hang")
+#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))
+#define paramreferences (forcesfile)(steps)(DoOutput)
 #define paramvalids \
 (DummyValidator< boost::filesystem::path >()) \
-(PositiveValidator< double >()) \
 (NotZeroValidator< unsigned int >()) \
 (DummyValidator<bool>())