source: src/datacreator.hpp@ eeec8f

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 eeec8f was eeec8f, checked in by Frederik Heber <heber@…>, 16 years ago

HessianMatrix implemented fully, but not yet working, probably due to wrong matrix generation in script file (convertHessian.py)

HessianMatrix::IsSymmetric was though to be needed, but is NOT. As we regard full matrices, we don't need to add onto mirrored indices as well
Joiner and Analyzer have seen some small changes and bugfixes: NoHessian was not also always looked at when needed and so on
  • Property mode set to 100644
File size: 4.4 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//============================ INCLUDES ===========================
13
14#include "helpers.hpp"
15#include "parser.hpp"
16
17//=========================== FUNCTIONS============================
18
19bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
20bool AppendOutputFile(ofstream &output, const char *dir, const char *filename);
21
22bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
23bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
24bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
25bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
26bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
27bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
28bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
29bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
30bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
31bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int));
32
33void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
34void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
35void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
36void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
37void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
38void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
39void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
40void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
41
42void 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);
43bool 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 *));
44
45void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
46void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
47void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
48void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
49void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
50void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
51
52#endif /*DATACREATOR_HPP_*/
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