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
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Last change
on this file since 19bc74 was 19bc74, checked in by Frederik Heber <heber@…>, 13 years ago |
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Explained most of the tests.
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Property mode
set to
100644
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File size:
1.8 KB
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| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /**
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| 9 | * \file mainpage.dox
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| 10 | *
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| 11 | * Here, the mainpage (index.html) for the doxygen documentation resides.
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| 12 | *
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| 13 | * Created on: Oct 11, 2011
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| 14 | * Author: heber
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| 15 | */
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| 16 |
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| 17 | /*! \page copyright Copyright notice
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| 18 | *
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| 19 | * MoleCuilder - to create and alter molecular systems
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| 20 | * Copyright (C) 2010 University Bonn. All rights reserved.
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| 21 | *
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| 22 | */
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| 23 |
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| 24 | /*! \mainpage MoleCuilder - a molecular set builder
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| 25 | *
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| 26 | * This introductory shall briefly make acquainted with the program, helping in installing and a first run.
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| 27 | *
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| 28 | * \section about About the Program
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| 29 | *
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| 30 | * MoleCuilder is a program, written entirely in C++, that enables the construction of a coordinate set for the
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| 31 | * atoms making up an molecule. It allows for both building of simple molecules by adding atom-wise giving bond
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| 32 | * angles and distances or absolute coordinates, but also using them as templates. Regions can be specified and
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| 33 | * ordered to be filled with a molecule in a certain manner. Greater conglomerations of molecules can be tesselated
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| 34 | * and recognized as a region themselves to be subsequently surrounded by other (surface solvated) molecules.
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| 35 | * In the end, MoleCuilder allows the construction of arbitrary nano structures, whether they be crystalline or
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| 36 | * amorphic in nature.
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| 37 | *
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| 38 | * For copyright see \subpage copyright.
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| 39 | *
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| 40 | * \section Contents
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| 41 | *
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| 42 | * This manual is divided into the following sections:
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| 43 | * \li \subpage install "Installation Instructions"
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| 44 | * \li \subpage test "Automated testing"
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| 45 | * \li \subpage launch "Launching the Code"
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| 46 | * \li \subpage code "How to the use and extend the code"
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| 47 | *
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| 48 | */
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| 49 |
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| 50 |
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| 51 |
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