source: src/Actions/ActionCalls.hpp@ 215b89

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
Last change on this file since 215b89 was aa3d7a, checked in by Frederik Heber <heber@…>, 15 years ago

ActionCalls.hpp header added that contains concise function calls of all actions.
  • Property mode set to 100644
File size: 3.2 KB
RevLine 
[aa3d7a]1/*
2 * ActionCalls.hpp
3 *
4 * Created on: Jul 26, 2010
5 * Author: heber
6 */
7
8#ifndef ACTIONCALLS_HPP_
9#define ACTIONCALLS_HPP_
10
11#include "Actions/ActionRegistry.hpp"
12#include "Box.hpp"
13#include "vector.hpp"
14
15using namespace std;
16
17class atom;
18class element;
19class molecule;
20
21void AnalysisMolecularVolume();
22void AnalysisPairCorrelation(std::vector< element *> &elements, double BinStart, double BinWidth, double BinEnd, std::string &outputname, std::string &binoutputname, bool periodic);
23void AnalysisPointCorrelation(std::vector< element *> &elements, Vector &position, double BinStart, double BinWidth, double BinEnd, std::string &outputname, std::string &binoutputname, bool periodic);
24void AnalysisPrincipalAxisSystem();
25void AnalysisSurfaceCorrelation(std::vector< element *> &elements, molecule *mol, double BinStart, double BinWidth, double BinEnd, std::string &outputname, std::string &binoutputname, bool periodic);
26
27void AtomAdd(element *elemental, Vector &position);
28void AtomChangeElement(element *elemental);
29void AtomRemove();
30
31void CommandBondLengthTable(std::string &BondGraphFileName);
32void CommandElementDb(std::string &databasepath);
33void CommandFastParsing(bool fastparsing);
34void CommandHelp();
35void CommandVerbose(int verbosity);
36void CommandVersion();
37
38void FragmentationDepthFirstSearch(double distance);
39void FragmentationFragmentation(std::string &path, double distance, int order);
40void FragmentationSubgraphDissection();
41
42void MoleculeBondFile(std::string &bondfile);
43void MoleculeChangeName(std::string &name);
44void MoleculeFillWithMolecule(std::string &fillername, Vector &distances, Vector &lengths, double MaxDistance, bool DoRotate);
45void MoleculeLinearInterpolationofTrajectories(std::string &filename, int start, int end, bool IdMapping);
46void MoleculeRotateToPrincipalAxisSystem();
47void MoleculeSaveAdjacency(std::string &adjacencyfile);
48void MoleculeSaveBonds(std::string &bondsfile);
49void MoleculeSaveTemperature(std::string &temperaturefile);
50void MoleculeSuspendInWater(double density);
51void MoleculeTranslate(Vector &x, bool periodic);
52void MoleculeVerletIntegration(std::string &forcesfile);
53
54void ParserLoadXyz(std::string &filename);
55void ParserSaveXyz(std::string &filename);
56
57void SelectionAllAtoms();
58void SelectionAllMolecules();
59void SelectionAtomById(atom *_atom);
60void SelectionMoleculeById(molecule *_mol);
61void SelectionNotAllAtoms();
62void SelectionNotAllMolecules();
63void SelectionNotAtomById(atom *_atom);
64void SelectionNotMoleculeById(molecule *_mol);
65
66void TesselationConvexEnvelope(std::string &filenameConvex, std::string &filenameNonConvex);
67void TesselationNonConvexEnvelope(double radius, std::string &filename);
68
69void WorldAddEmptyBoundary(Vector &boundary);
70void WorldBoundInBox();
71void WorldCenterInBox(Box &_box);
72void WorldCenterOnEdge();
73void WorldChangeBox(Box &_box);
74void WorldInput(std::string &filename);
75void WorldOutput();
76void WorldRemoveSphereOfAtoms(double radius, Vector &point);
77void WorldRepeatBox(Vector &Repeater);
78void WorldScaleBox(Vector &Scaler);
79void WorldSetDefaultName(std::string &defaultname);
80void WorldSetGaussianBasis(std::string &basisname);
81void WorldSetOutputFormats(vector<std::string> &FormatList);
82
83#endif /* ACTIONCALLS_HPP_ */
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