Changeset b2acca for src/Actions

Timestamp:

Apr 10, 2018, 6:43:11 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

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

Children:

216840

Parents:

ecfcf6

git-author:

Frederik Heber <frederik.heber@…> (06/20/17 20:26:12)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:11)

Message:

ForceAnnealing can now be used either atom- or bond-centered.

• new keyword "use-bondgraph" to use either case.
• atom is old annealing method, bond graph is new annealing method where the bond neighborhood is shifted as well to anneal to force projected onto the BondVector.
• In the first step we always use atom-centered annealing where we use the given deltat step width. Afterwards Barzilai-Borwein may then proceed.
• TESTS: Removed XFAIL from ForceAnnealing regression tests as they work now again.

Location:

src/Actions/MoleculeAction

Files:

• ForceAnnealingAction.cpp (modified) (1 diff)
• ForceAnnealingAction.def (modified) (2 diffs)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -128 +128 @@
   // perform optimization step
   LOG(1, "Structural optimization.");
-  optimizer(CurrentStep, 1);
+  optimizer(CurrentStep, 1, params.UseBondGraph.get());
   STATUS("Successfully optimized structure by one step.");
 

src/Actions/MoleculeAction/ForceAnnealingAction.def

@@ -17 +17 @@
 // 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)(unsigned int)(bool)(int)(double)
-#define paramtokens ("forces-file")("steps")("output-every-step")("max-distance")("damping-factor")
-#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")("maximum distance to which bond graph is taken into account")("damping factor for decreasing the shift with bond graph distance from the causing site")
-#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))(PARAM_DEFAULT(0))(PARAM_DEFAULT(0.5))
-#define paramreferences (forcesfile)(steps)(DoOutput)(MaxDistance)(DampingFactor)
+#define paramtypes (boost::filesystem::path)(unsigned int)(bool)(int)(double)(bool)
+#define paramtokens ("forces-file")("steps")("output-every-step")("max-distance")("damping-factor")("use-bondgraph")
+#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")("maximum distance to which bond graph is taken into account")("damping factor for decreasing the shift with bond graph distance from the causing site")("whether annealing should take place focusing on atoms alone or on the bonds (faster)")
+#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))(PARAM_DEFAULT(0))(PARAM_DEFAULT(0.5))(PARAM_DEFAULT(0))
+#define paramreferences (forcesfile)(steps)(DoOutput)(MaxDistance)(DampingFactor)(UseBondGraph)
 #define paramvalids \
 (DummyValidator< boost::filesystem::path >()) \
@@ -27 +27 @@
 (DummyValidator<bool>()) \
 (DummyValidator< int >()) \
-(RangeValidator< double >(0,1))
+(RangeValidator< double >(0,1)) \
+(DummyValidator<bool>())
 
 #define statetypes (std::vector<AtomicInfo>)(std::vector<AtomicInfo>)