source: src/Fragmentation/datacreator.hpp@ 91207d

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
Last change on this file since 91207d was bc28b0, checked in by Frederik Heber <heber@…>, 14 years ago

Moved modules associated with fragmentation into source subfolder Fragmentation.
  • Property mode set to 100755
File size: 5.1 KB
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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// include config.h
11#ifdef HAVE_CONFIG_H
12#include <config.h>
13#endif
14
15
16using namespace std;
17
18#include <iosfwd>
19
20/****************************************** forward declarations *****************************/
21
22class EnergyMatrix;
23class ForceMatrix;
24class HessianMatrix;
25class KeySetsContainer;
26class MatrixContainer;
27
28/********************************************** declarations *******************************/
29
30bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
31bool AppendOutputFile(ofstream &output, const char *dir, const char *filename);
32
33bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
34bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
35bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
36bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
37bool 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));
38bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
39bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
40bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
41bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
42bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
43bool 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));
44
45void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
46void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
47void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
48void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
49void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
50void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
51void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
52void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
53
54void 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);
55bool 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 *));
56
57void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
58void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
59void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
60void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
61void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
62void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
63
64#endif /*DATACREATOR_HPP_*/
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