Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
|
Last change
on this file since 6e5b8d was caece4, checked in by Frederik Heber <heber@…>, 11 years ago |
|
Enhanced documentation significantly.
- went through all of the constructs and updated each.
- enhanced documentation ofr Fragmentation::FragmentMolecule().
|
-
Property mode
set to
100644
|
|
File size:
1.1 KB
|
| Rev | Line | |
|---|
| [ce133f] | 1 | /*
|
|---|
| 2 | * Project: MoleCuilder
|
|---|
| 3 | * Description: creates and alters molecular systems
|
|---|
| 4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
|
|---|
| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | /**
|
|---|
| [19bc74] | 9 | * \file bondgraph.dox
|
|---|
| [ce133f] | 10 | *
|
|---|
| [19bc74] | 11 | * Created on: Oct 28, 2011
|
|---|
| [ce133f] | 12 | * Author: heber
|
|---|
| 13 | */
|
|---|
| [750cff] | 14 |
|
|---|
| 15 | /** \page bondgraph BondGraph
|
|---|
| 16 | *
|
|---|
| 17 | * The BondGraph class contains the knowledge of when two atoms are bonded and
|
|---|
| 18 | * when not. At this moment it either uses a sum of covalent bond radii or an
|
|---|
| 19 | * externally given bond table that gives typical bond lengths per element.
|
|---|
| 20 | *
|
|---|
| [caece4] | 21 | * The BondGraph's main work horse is the BondGraph::CreateAdjacency()
|
|---|
| [750cff] | 22 | * function. It is strongly connected to the following graph actions:
|
|---|
| 23 | * - GraphCreateAdjacencyAction
|
|---|
| 24 | * - GraphSubgraphDissectionAction
|
|---|
| 25 | *
|
|---|
| [caece4] | 26 | * Therein, the bond structure is recognized from scratch or/and the
|
|---|
| [750cff] | 27 | * molecules afterwards represent disconnected subgraphs.
|
|---|
| 28 | *
|
|---|
| 29 | * In terms of graph theory the bond graph is an undirected graph with the
|
|---|
| 30 | * bond degree as its weight. Bonds are respresented by edges, the atoms
|
|---|
| 31 | * represent nodes.
|
|---|
| 32 | *
|
|---|
| 33 | *
|
|---|
| 34 | * \date 2011-10-31
|
|---|
| 35 | *
|
|---|
| 36 | */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
