Action_Thermostats
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
stable
|
Last change
on this file since f1cacb was a9b86d, checked in by Frederik Heber <heber@…>, 14 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:
885 bytes
|
| Rev | Line | |
|---|
| [a9b86d] | 1 | /*
|
|---|
| 2 | * HessianMatrix.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Sep 15, 2011
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef HESSIANMATRIX_HPP_
|
|---|
| 9 | #define HESSIANMATRIX_HPP_
|
|---|
| 10 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 | #include "MatrixContainer.hpp"
|
|---|
| 17 |
|
|---|
| 18 | class KeySetsContainer;
|
|---|
| 19 |
|
|---|
| 20 | /** Represents a parsed hessian matrix (second derivatives).
|
|---|
| 21 | *
|
|---|
| 22 | */
|
|---|
| 23 | class HessianMatrix : public MatrixContainer {
|
|---|
| 24 | public:
|
|---|
| 25 | HessianMatrix();
|
|---|
| 26 | //~HessianMatrix();
|
|---|
| 27 | bool ParseIndices(char *name);
|
|---|
| 28 | bool SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order);
|
|---|
| 29 | bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
|
|---|
| 30 | bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
|
|---|
| 31 | private:
|
|---|
| 32 | bool IsSymmetric;
|
|---|
| 33 | };
|
|---|
| 34 |
|
|---|
| 35 |
|
|---|
| 36 |
|
|---|
| 37 | #endif /* HESSIANMATRIX_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
