Changeset e076cd for src/Actions/MoleculeAction

Timestamp:

Jul 26, 2010, 6:06:18 PM (15 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, Candidate_v1.7.0, 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:

0430e3

Parents:

a8f6ae

Message:

Moved each action call function definition into the header file of the respective action.

Location:

src/Actions/MoleculeAction

Files:

• BondFileAction.hpp (modified) (1 diff)
• ChangeNameAction.hpp (modified) (1 diff)
• FillWithMoleculeAction.hpp (modified) (1 diff)
• LinearInterpolationofTrajectoriesAction.hpp (modified) (1 diff)
• RotateToPrincipalAxisSystemAction.hpp (modified) (1 diff)
• SaveAdjacencyAction.hpp (modified) (1 diff)
• SaveBondsAction.hpp (modified) (1 diff)
• SaveTemperatureAction.hpp (modified) (1 diff)
• SuspendInWaterAction.hpp (modified) (1 diff)
• TranslateAction.hpp (modified) (1 diff)
• VerletIntegrationAction.hpp (modified) (1 diff)

src/Actions/MoleculeAction/BondFileAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeBondFile(std::string &bondfile);
 
 class MoleculeBondFileAction : public Action {

src/Actions/MoleculeAction/ChangeNameAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeChangeName(std::string &name);
 
 class MoleculeChangeNameAction : public Action {

src/Actions/MoleculeAction/FillWithMoleculeAction.hpp

@@ -14 +14 @@
 
 class MoleculeListClass;
+
+void MoleculeFillWithMolecule(std::string &fillername, Vector &distances, Vector &lengths, double MaxDistance, bool DoRotate);
 
 class MoleculeFillWithMoleculeAction : public Action {

src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeLinearInterpolationofTrajectories(std::string &filename, int start, int end, bool IdMapping);
 
 class MoleculeLinearInterpolationofTrajectoriesAction : public Action {

src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeRotateToPrincipalAxisSystem();
 
 class MoleculeRotateToPrincipalAxisSystemAction : public Action {

src/Actions/MoleculeAction/SaveAdjacencyAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeSaveAdjacency(std::string &adjacencyfile);
 
 class MoleculeSaveAdjacencyAction : public Action {

src/Actions/MoleculeAction/SaveBondsAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeSaveBonds(std::string &bondsfile);
 
 class MoleculeSaveBondsAction : public Action {

src/Actions/MoleculeAction/SaveTemperatureAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeSaveTemperature(std::string &temperaturefile);
 
 class MoleculeSaveTemperatureAction : public Action {

src/Actions/MoleculeAction/SuspendInWaterAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeSuspendInWater(double density);
 
 class MoleculeSuspendInWaterAction : public Action {

src/Actions/MoleculeAction/TranslateAction.hpp

@@ -14 +14 @@
 
 class MoleculeListClass;
+
+void MoleculeTranslate(Vector &x, bool periodic);
 
 class MoleculeTranslateAction : public Action {

src/Actions/MoleculeAction/VerletIntegrationAction.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
+
+void MoleculeVerletIntegration(std::string &forcesfile);
 
 class MoleculeVerletIntegrationAction : public Action {