Changeset 0e6205 for src/Actions/MoleculeAction/ForceAnnealingAction.def

Timestamp:

Nov 7, 2017, 7:33:52 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

645bed

Parents:

14a64b

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 20:50:05)

git-committer:

Frederik Heber <frederik.heber@…> (11/07/17 07:33:52)

Message:

Removed DoOutput param from ForceAnnealing.

• TESTFIX: Modifying regression tests ForceAnnealing to current implementation state. This is because of DoOutput removal, i.e. optimization steps are kept now by default.
• TESTFIX: Marked regression test ForceAnnealing undo as XFAIL. The problem is that the additional is not removed at the moment.

File:

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

src/Actions/MoleculeAction/ForceAnnealingAction.def

@@ -19 +19 @@
 // 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)(int)(double)(bool)
-#define paramtokens ("forces-file")("deltat")("steps")("output-every-step")("max-distance")("damping-factor")("use-bondgraph")
-#define paramdescriptions ("file containing")("basic step width to be used")("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(""))(PARAM_DEFAULT(0.1))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))(PARAM_DEFAULT(0))(PARAM_DEFAULT(0.5))(PARAM_DEFAULT(0))
-#define paramreferences (forcesfile)(deltat)(steps)(DoOutput)(MaxDistance)(DampingFactor)(UseBondGraph)
+#define paramtypes (boost::filesystem::path)(double)(unsigned int)(int)(double)(bool)
+#define paramtokens ("forces-file")("deltat")("steps")("max-distance")("damping-factor")("use-bondgraph")
+#define paramdescriptions ("file containing")("basic step width to be used")("fixed number of optimization steps to be performed")("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(""))(PARAM_DEFAULT(0.1))(NOPARAM_DEFAULT)(PARAM_DEFAULT(0))(PARAM_DEFAULT(0.5))(PARAM_DEFAULT(0))
+#define paramreferences (forcesfile)(deltat)(steps)(MaxDistance)(DampingFactor)(UseBondGraph)
 #define paramvalids \
 (DummyValidator< boost::filesystem::path >()) \
 (RangeValidator< double >(std::numeric_limits<double>::min(), std::numeric_limits<double>::max())) \
 (NotZeroValidator< unsigned int >()) \
-(DummyValidator<bool>()) \
 (DummyValidator< int >()) \
 (RangeValidator< double >(0,1)) \