Changeset 6ba9ba for src/Actions/MoleculeAction

Timestamp:

Jun 13, 2012, 5:39:24 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

2aad5a

Parents:

ab2ebe

git-author:

Frederik Heber <heber@…> (06/05/12 14:59:10)

git-committer:

Frederik Heber <heber@…> (06/13/12 17:39:24)

Message:

Default values are properly set by the Action into their (Action)Parameters.

• we changed the boost::preprocessor magic to accomplish this.
• NODEFAULT -> NOPARAM_DEFAULT to be safe.
• it has been a hell of a lot of work to make it possible to add a construct such as ", default" to the call of a function, either the comma or the default is easy but both could only be accomplished via a list contained in the sequence of default values. Because the list has an explicit NIL element which is taken as NOPARAM_DEFAULT.
• PARAM_DEFAULT is a macro to wrap the default value into a list.

Location:

src/Actions/MoleculeAction

Files:

• BondFileAction.def (modified) (1 diff)
• ChangeNameAction.def (modified) (1 diff)
• CopyAction.def (modified) (1 diff)
• FillVoidWithMoleculeAction.def (modified) (1 diff)
• FillWithMoleculeAction.def (modified) (1 diff)
• LinearInterpolationofTrajectoriesAction.def (modified) (1 diff)
• LoadAction.def (modified) (1 diff)
• RotateAroundSelfByAngleAction.def (modified) (1 diff)
• RotateToPrincipalAxisSystemAction.def (modified) (1 diff)
• SaveAdjacencyAction.def (modified) (1 diff)
• SaveBondsAction.def (modified) (1 diff)
• SaveSelectedMoleculesAction.def (modified) (1 diff)
• SaveTemperatureAction.def (modified) (1 diff)
• SuspendInWaterAction.def (modified) (1 diff)
• VerletIntegrationAction.def (modified) (1 diff)

src/Actions/MoleculeAction/BondFileAction.def

@@ -14 +14 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)(unsigned int)(unsigned int)
 #define paramtokens ("bond-file")("skiplines")("offset")
 #define paramdescriptions ("name of the bond file")("number of header lines to skip")("offset to add to each id")
-#define paramdefaults (NODEFAULT)("1")("0")
+#define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT(1))(PARAM_DEFAULT(0))
 #define paramreferences (bondfile)(skiplines)(id_offset)
 #define paramvalids \

src/Actions/MoleculeAction/ChangeNameAction.def

@@ -13 +13 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (std::string)
 #define paramtokens ("change-molname")

src/Actions/MoleculeAction/CopyAction.def

@@ -13 +13 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (Vector)
 #define paramtokens ("position")

src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def

@@ -19 +19 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)(Vector)(double)(double)(double)(double)(bool)
 #define paramtokens ("fill-void")("distances")("distance-to-molecule")("random-atom-displacement")("random-molecule-displacement")("distance-to-boundary")("DoRotate")
 #define paramdescriptions ("name of xyz file of filler molecule")("list of three of distances in space, one for each axis direction")("minimum distance to present molecules")("magnitude of random atom displacement")("magnitude of random molecule displacement")("minimum distance to boundary")("whether to rotate or not")
-#define paramdefaults (NODEFAULT)(NODEFAULT)("0.")("0.")("0.")("0.")("0")
+#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(false))
 #define paramreferences (fillername)(distances)(boundary)(RandAtomDisplacement)(RandMoleculeDisplacement)(MinDistance)(DoRotate)
 #define paramvalids \

src/Actions/MoleculeAction/FillWithMoleculeAction.def

@@ -22 +22 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)(Vector)(double)(double)(double)(double)(bool)
 #define paramtokens ("fill-molecule")("distances")("distance-to-molecule")("random-atom-displacement")("random-molecule-displacement")("MaxDistance")("DoRotate")
 #define paramdescriptions ("name of xyz file of filler molecule")("list of three of distances in space, one for each axis direction")("minimum distance to present molecules")("magnitude of random atom displacement")("magnitude of random molecule displacement")("maximum spatial distance")("whether to rotate or not")
-#define paramdefaults (NODEFAULT)(NODEFAULT)("0.")("0.")("0.")("0.")("0")
+#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(false))
 #define paramreferences (fillername)(distances)(boundary)(RandAtomDisplacement)(RandMoleculeDisplacement)(MaxDistance)(DoRotate)
 #define paramvalids \

src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def

@@ -14 +14 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (unsigned int)(unsigned int)(unsigned int)(bool)
 #define paramtokens ("start-step")("interpolation-steps")("end-step")("id-mapping")

src/Actions/MoleculeAction/LoadAction.def

@@ -17 +17 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)
 #define paramtokens ("load")

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def

@@ -15 +15 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (double)(Vector)
 #define paramtokens ("rotate-around-self")("axis")

src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def

@@ -16 +16 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (Vector)
 #define paramtokens ("rotate-to-principal-axis-system")

src/Actions/MoleculeAction/SaveAdjacencyAction.def

@@ -14 +14 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)
 #define paramtokens ("save-adjacency")

src/Actions/MoleculeAction/SaveBondsAction.def

@@ -14 +14 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)
 #define paramtokens ("save-bonds")

src/Actions/MoleculeAction/SaveSelectedMoleculesAction.def

@@ -15 +15 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)
 #define paramtokens ("save-selected-molecules")

src/Actions/MoleculeAction/SaveTemperatureAction.def

@@ -14 +14 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)
 #define paramtokens ("save-temperature")

src/Actions/MoleculeAction/SuspendInWaterAction.def

@@ -13 +13 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 #define paramtypes (double)
 #define paramtokens ("suspend-in-water")

src/Actions/MoleculeAction/VerletIntegrationAction.def

@@ -15 +15 @@
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
-// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+// "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 ("verlet-integration")("deltat")("MDSteps")("keep-fixed-CenterOfMass")