Context Navigation

source: src/datacreator.hpp@ 89c8b2

Visit:

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 89c8b2 was 36ec71, checked in by Frederik Heber <heber@…>, 15 years ago

Merge branch 'master' into ConcaveHull

Conflicts:

molecuilder/src/analyzer.cpp
molecuilder/src/bond.cpp
molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/datacreator.cpp
molecuilder/src/datacreator.hpp
molecuilder/src/defs.hpp
molecuilder/src/ellipsoid.cpp
molecuilder/src/joiner.cpp
molecuilder/src/molecules.cpp
molecuilder/src/molecules.hpp
molecuilder/src/parser.cpp
molecuilder/src/parser.hpp

merges:

analyzer.cpp: all from master, due to Hessian; only Chi(PAS)Fragments from HEAD
bond.cpp: bond::GetOtherAtom gives cerr output if neither atom matches from master
boundary.cpp: all from HEAD, is tesselation stuff
boundary.hpp: all from HEAD, is tesselation stuff
builder.cpp: Center...(), RemoveAtoms(), SaveConfig() from master, is MultipleMolecules, rest from HEAD (Translation and ...)
config.cpp: FileBuffer stuff from HEAD, only some taken over from HEAD
datacreator.cpp: all from master, is Hessian
datacreator.hpp: all from master, is Hessian
defs.hpp: all from master, is Thermostat
ellipsoid.cpp: all from HEAD, created during tesselation
joiner.cpp: all from master, is Hessian
molecules.cpp: molecule::molecule(), ConstrainedPotential() stuff, Thermostats(), RemoveAtom(),CreateAdjacencyList(), FragmentMolecule() from master, CenterInBox(), CenterEdge(), CenterOrigin(), CenterPeriodic() (instead of CenterAtVector()), TranslatePeriodically(), DeterminePeriodicCenter(), Output...(), ReturnFullForSymmnetricMatrix() from HEAD
molecules.hpp: see above, ConfigfileBuffer struct from HEAD, class config joined
parser.cpp: all from master, is Hessian
parser.hpp: all from master, is Hessian

compilation fixes:

molecules.cpp: PrincipalAxisSystem() - CenterGravity() -> CenterOrigin(), DetermineCenter() -> DeterminePeriodicCenter
datacreator.cpp: all char * to const char *
builder.cpp: ParseCommandLineOptions() - case 'c': had argptr++ and argptr+=3; case 'O' - x was not zero'd

Property mode set to 100755

File size: 4.9 KB

Line
1	/** \file datacreator.cpp
2	*
3	* Definitions of assisting functions in creating data and plot files.
4	*
5	*/
6
7	#ifndef DATACREATOR_HPP_
8	#define DATACREATOR_HPP_
9
10	using namespace std;
11
12	//============================ INCLUDES ===========================
13
14	#include "helpers.hpp"
15	#include "parser.hpp"
16
17	//=========================== FUNCTIONS============================
18
19	bool OpenOutputFile(ofstream &output, const char dir, const char filename);
20	bool AppendOutputFile(ofstream &output, const char dir, const char filename);
21
22	bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
23	bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
24	bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum, void (*CreateForce)(class MatrixContainer &, int));
25	bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
26	bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum, void (*CreateForce)(class MatrixContainer &, int));
27	bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
28	bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
29	bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
30	bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
31	bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum, void (*CreateForce)(class MatrixContainer &, int));
32	bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int));
33
34	void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
35	void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
36	void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
37	void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
38	void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
39	void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
40	void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
41	void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
42
43	void CreatePlotHeader(ofstream &output, const char prefix, const int keycolumns, const char key, const char logscale, const char extraline, const int mxtics, const int xtics, const char xlabel, const char ylabel);
44	bool CreatePlotOrder(class MatrixContainer &Matrix, const class KeySetsContainer &KeySet, const char dir, const char prefix, const int keycolumns, const char key, const char logscale, const char extraline, const int mxtics, const int xtics, const char xlabel, const char ylabel, const char xrange, const char yrange, const char xargument, const char uses, void (CreatePlotLines)(ofstream &, class MatrixContainer &, const char , const char , const char *));
45
46	void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char prefix, const char xargument, const char *uses);
47	void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char prefix, const char xargument, const char *uses);
48	void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char prefix, const char xargument, const char *uses);
49	void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char prefix, const char xargument, const char *uses);
50	void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char prefix, const char xargument, const char *uses);
51	void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char prefix, const char xargument, const char *uses);
52
53	#endif /DATACREATOR_HPP_/

Note: See TracBrowser for help on using the repository browser.

Context Navigation

source: src/datacreator.hpp@ 89c8b2

Download in other formats: