source: src/datacreator.hpp@ 2ad482

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 2ad482 was 986ed3, checked in by Tillmann Crueger <crueger@…>, 15 years ago

COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards
  • Property mode set to 100755
File size: 5.0 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
10using namespace std;
11
12#include <iosfwd>
13
14/****************************************** forward declarations *****************************/
15
16class EnergyMatrix;
17class ForceMatrix;
18class HessianMatrix;
19class KeySetsContainer;
20class MatrixContainer;
21
22/********************************************** declarations *******************************/
23
24bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
25bool AppendOutputFile(ofstream &output, const char *dir, const char *filename);
26
27bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
28bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
29bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
30bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
31bool 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));
32bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
33bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
34bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
35bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
36bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
37bool 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));
38
39void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
40void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
41void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
42void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
43void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
44void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
45void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
46void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
47
48void 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);
49bool 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 *));
50
51void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
52void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
53void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
54void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
55void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
56void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
57
58#endif /*DATACREATOR_HPP_*/
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