Changeset 208b60 for src/Actions/MoleculeAction

Timestamp:

Aug 2, 2017, 8:50:05 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

152599

Parents:

a78360

Message:

Removed DoOutput param from ForceAnnealing.

Location:

src/Actions/MoleculeAction

Files:

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

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -85 +85 @@
   }
 
-  // we always operate relative to current time step, except on single debug output
   size_t CurrentStep = WorldTime::getInstance().getTime();
-  if (params.DoOutput.get()) {
+  {
     // copy current time step to new one and and proceed on this one
     for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection();

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)) \