Changeset bf87c2 for src/Actions/FragmentationAction/FragmentationAction.def

Timestamp:

Jul 17, 2017, 12:28:51 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults

Children:

3bd4a66

Parents:

9346af

git-author:

Frederik Heber <frederik.heber@…> (07/06/17 22:18:13)

git-committer:

Frederik Heber <frederik.heber@…> (07/17/17 12:28:51)

Message:

Query::handle() no longer returns bool but has internal result flag.

• we use this flag conditionally in setResult(), i.e. if the handle() has failed, then we should not set its result which might overwrite a present default value in the parameter.
• this fixes the problem with StepWorldTime which has a default value of 1 but which was overwritten with 0 because of the non-conditionally calling of setResult().
• this required change of "output-types" default parameter to an empty vector. So far, we were just lucky that this actually worked.
• also StoreSaturatedFragmentAction needed the same change as default values have to be consistent over the specific token.

File:

• src/Actions/FragmentationAction/FragmentationAction.def (modified) (1 diff)

src/Actions/FragmentationAction/FragmentationAction.def

@@ -24 +24 @@
 #define paramtokens ("fragment-molecule")("distance")("order")("DoSaturate")("ExcludeHydrogen")("output-types")("max-meshwidth")("grid-level")("inter-order")("DoCyclesFull")("parse-state-files")
 #define paramdescriptions ("prefix of each fragment file")("distance in space up to which fragments are combined")("order of a discretization, dissection, ...")("do saturate dangling bonds with hydrogen")("whether to exclude hydrogen in the bond graph dissection or not")("type(s) of parsers that output fragment config files")("maximum allowed mesh width, i.e. discrete points may be at most that far apart on the fragment grids")("resolution of density sampling multigrid")("up to which order distinct fragments are combined")("always calculate (aromatic) rings fully, even beyond desired order")("whether to parse keysets, orderatsite, adjacency from state files")
-#define paramdefaults (PARAM_DEFAULT("BondFragment"))(PARAM_DEFAULT(3.))(PARAM_DEFAULT(3))(PARAM_DEFAULT(true))(PARAM_DEFAULT(true))(NOPARAM_DEFAULT)(PARAM_DEFAULT(0.))(PARAM_DEFAULT(5))(PARAM_DEFAULT(0))(PARAM_DEFAULT(false))(PARAM_DEFAULT(false))
+#define paramdefaults (PARAM_DEFAULT("BondFragment"))(PARAM_DEFAULT(3.))(PARAM_DEFAULT(3))(PARAM_DEFAULT(true))(PARAM_DEFAULT(true))(PARAM_DEFAULT(std::vector<std::string>()))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(5))(PARAM_DEFAULT(0))(PARAM_DEFAULT(false))(PARAM_DEFAULT(false))
 #define paramreferences (prefix)(distance)(order)(DoSaturation)(HowtoTreatHydrogen)(types)(max_meshwidth)(level)(InterOrder)(DoCyclesFull)(ParseStateFiles)
 #define paramvalids \