source: src/Fragmentation/EnergyMatrix.hpp@ 2ae400

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 2ae400 was a9b86d, checked in by Frederik Heber <heber@…>, 13 years ago

Split up modules parser.[ch]pp into one module per class.

  • fixed inclusion of parser.hpp in some other files.
  • for the moment we have to use libMolecuilderUI for joiner and analyzer.
  • Removed inline definition from FixedDigitNumber().
  • Property mode set to 100644
File size: 696 bytes
RevLine 
[a9b86d]1/*
2 * EnergyMatrix.hpp
3 *
4 * Created on: Sep 15, 2011
5 * Author: heber
6 */
7
8#ifndef ENERGYMATRIX_HPP_
9#define ENERGYMATRIX_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "MatrixContainer.hpp"
17
18class KeySetsContainer;
19
20/** Represents a parsed energy matrix.
21 *
22 */
23class EnergyMatrix : public MatrixContainer {
24 public:
25 bool ParseIndices();
26 bool SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySets, int Order, double sign);
27 bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
28};
29
30
31#endif /* ENERGYMATRIX_HPP_ */
Note: See TracBrowser for help on using the repository browser.