Avogadro Roadmap: Difference between revisions

From wiki.openchemistry.org
Jump to navigation Jump to search
No edit summary
Line 11: Line 11:
== General needs: ==
== General needs: ==


* [x] Easy switch between view/edit modes - Marcus
* <strike>Easy switch between view/edit modes</strike> - Marcus
* This needs to be transparent to the user
** This needs to be transparent to the user
* [ ] Selection - Marcus
* Selection Tool & Menu - Marcus
* [ ] Hydrogen geometry - Geoff
* <strike>Hydrogen geometry</strike> - Geoff
* [x] Formal charges, hybridization
** <strike>Formal charges, hybridization</strike>
* [ ] Unit tests
** Unit tests
* [ ] Force field implementation (Lennard-Jones, UFF) - Geoff
* Force field implementation (Lennard-Jones, UFF) - Geoff
* [ ] Adapt obmm Open Babel tool (IO with Cjson)
** Adapt obmm Open Babel tool (IO with Cjson)
* [ ] Constraints
** Constraints
* [ ] Updated geometries (i.e., drag an atom - force reoptimize w/ AutoOpt mode)
** Updated geometries (i.e., drag an atom - force reoptimize w/ AutoOpt mode)
* Edit features
* Edit features
* [X] Undo / redo
** Undo / redo
** [ ] Menu items don’t connect - Marcus
*** Menu items don’t connect - Marcus
* [X] Cut / copy / paste
** <strike>Cut / copy / paste</strike>
* [ ] Residue / fragment support - Marcus
* Residue / fragment support - Marcus
* [ ] Global settings dialog (Marcus for initial implementation at least)
* Global settings dialog (Marcus for initial implementation at least)
* [ ] Download input generators
** Download input generators
* [ ] Download python IO layer
** Download python IO layer
* [ ] Search paths for fragments, etc.
** Search paths for fragments, etc.
* [ ] Download / update translations
** Download / update translations
* [ ] Crash Reporter / Breakpad
* Crash Reporter / Breakpad
* [ ] App integration
** App integration
* [ ] Server integration
** <strike>Server integration (crash.avogadro.cc)</strike>


== Tool needs: ==
== Tool needs: ==


* [ ] Selection - Marcus
* Selection - Marcus
* [ ] Tool Priorities (i.e., tool order) - Marcus
* Tool Priorities (i.e., tool order) - Marcus
* [ ] Draw tool enhancements - Geoff
* Draw tool enhancements - Geoff
* [ ] Keyboard shortcuts, some done, specify what is missing
** <strike>Keyboard shortcuts<strike>
* [ ] Formal charge, hybridization
** Formal charge, hybridization
* [ ] Automatic bond length change, too long =&gt; no bond
** <strike>Automatic bond length change, too long =&gt; no bond</strike>
* [ ] Auto-adjust hydrogens
** Auto-adjust hydrogens
* [ ] Eye candy interaction rendering
* Eye candy interaction rendering
* Rotate around center-of-mass


== Extension needs: ==
== Extension needs: ==


* [ ] View along axes
* View along axes
* [ ] Re-center view
* Re-center view
* [ ] Improved force field support
* Improved force field support
* [ ] Auto-optimize
** Auto-optimize
* [ ] Freeze / constraints
** Freeze / constraints
* [ ] Selection (by element, residue, etc.)
* Selection (by element, residue, etc.)
* [ ] Properties Tables
* Properties Tables
* [ ] Need bond, angle, torsion, non-bonded iterators
** Need bond, angle, torsion, non-bonded iterators
* [ ] Spectra
* Spectra
* [x] Vibrations
** <strike>Vibrations</strike>
* [ ] Orbital table
** Orbital table
* [ ] Build features
* Build features
* [ ] Insert SMILES
** Insert SMILES
* [ ] Insert fragment
** Insert fragment
* [ ] Insert peptide (via FASTA format)
** Insert peptide (via FASTA format)
* [ ] Insert DNA/RNA
** Insert DNA/RNA
* [ ] Invert chirality
** Invert chirality
* [ ] Open / search MongoChem
** Open / search MongoChem
* [ ] Fragments
* Fragments
* [ ] Crystal structures
* Crystal structures
* [ ] Crystallography (Albert)
** Crystallography (Albert)
* [ ] spglib
** spglib
* [ ] Perceive / Set spacegroup
** Perceive / Set space group
* [ ] Fill unit cell
** Fill unit cell


== Rendering needs: ==
== Rendering needs: ==


* [ ] Labels
* Labels
* [ ] Settings Dialogs - couple of examples already there
* Settings Dialogs - couple of examples already there
* [ ] Color plugins
** Color plugins
* [ ] Configure element colors
** Configure element colors
* [ ] Valence check
** Valence check
* [ ] Hybridization
** Hybridization
* [ ] Partial charge
** Partial charge
* [ ] Merge VdW rendering (Auto, AO off, AO on) - Tim
* Merge VdW rendering (Auto, AO off, AO on) - Tim
* [ ] Volume density, contours (VTK integration) - Marcus
* Volume density, contours (VTK integration) - Marcus
* [ ] Fast wireframe
* Fast wireframe
* [ ] Dipole moment
* Dipole moment
* [ ] Quadrupole?
* Quadrupole?
* [ ] Cartoon
* Cartoon
* [ ] Needs residue support
** Needs residue support
* [ ] Hydrogen bonding
* Hydrogen bonding
* [ ] Support 0-order bond in avogadrolibs
** Support 0-order bond in avogadrolibs
* [ ] Check that code (e.g., iterators) account for bond orders
** Check that code (e.g., iterators) account for bond orders
* [ ] Forces
* Forces


== Interface Polish ==
== Interface Polish ==


* [ ] Settings / Preferences
* Settings / Preferences
* [ ] Custom atomic colors
** Custom atomic colors
* [ ] Custom radii
** Custom radii
* [ ] Menu reorganization
* Menu reorganization
* [ ] Help menu
** Help menu
** [ ] Links to website, manual, bug reporting, etc.
***  Links to website, manual, bug reporting, etc.
* [X] '''Bug:''' Multiple selected tools (e.g., draw + navigate highlighted) - Marcus
* Mac polish - Geoff
* [ ] Mac polish - Geoff
** <strike>Info.plist (and other icons)</strike>
* [X] Info.plist (and other icons)
** Missing dialog icon (Mac) - Geoff
* [ ] Missing dialog icon (Mac) - Geoff
** <strike>Remove Mac menu icons<strike>
* [X] Remove Mac menu icons - Geoff
** Mac laptop keys (no 3-button mouse) - Geoff
* [ ] Mac laptop keys (no 3-button mouse) - Geoff
* [ ] Fix high-resolution icons
* [ ] Fix high-resolution icons

Revision as of 21:08, 28 March 2016

Roadmap for Avogadro v2 Development

Avogadro2 0.9

Released

Avogadro2 0.95

Avogadro2 1.0

General needs:

  • Easy switch between view/edit modes - Marcus
    • This needs to be transparent to the user
  • Selection Tool & Menu - Marcus
  • Hydrogen geometry - Geoff
    • Formal charges, hybridization
    • Unit tests
  • Force field implementation (Lennard-Jones, UFF) - Geoff
    • Adapt obmm Open Babel tool (IO with Cjson)
    • Constraints
    • Updated geometries (i.e., drag an atom - force reoptimize w/ AutoOpt mode)
  • Edit features
    • Undo / redo
      • Menu items don’t connect - Marcus
    • Cut / copy / paste
  • Residue / fragment support - Marcus
  • Global settings dialog (Marcus for initial implementation at least)
    • Download input generators
    • Download python IO layer
    • Search paths for fragments, etc.
    • Download / update translations
  • Crash Reporter / Breakpad
    • App integration
    • Server integration (crash.avogadro.cc)

Tool needs:

  • Selection - Marcus
  • Tool Priorities (i.e., tool order) - Marcus
  • Draw tool enhancements - Geoff
    • Keyboard shortcuts
    • Formal charge, hybridization
    • Automatic bond length change, too long => no bond
    • Auto-adjust hydrogens
  • Eye candy interaction rendering
  • Rotate around center-of-mass

Extension needs:

  • View along axes
  • Re-center view
  • Improved force field support
    • Auto-optimize
    • Freeze / constraints
  • Selection (by element, residue, etc.)
  • Properties Tables
    • Need bond, angle, torsion, non-bonded iterators
  • Spectra
    • Vibrations
    • Orbital table
  • Build features
    • Insert SMILES
    • Insert fragment
    • Insert peptide (via FASTA format)
    • Insert DNA/RNA
    • Invert chirality
    • Open / search MongoChem
  • Fragments
  • Crystal structures
    • Crystallography (Albert)
    • spglib
    • Perceive / Set space group
    • Fill unit cell

Rendering needs:

  • Labels
  • Settings Dialogs - couple of examples already there
    • Color plugins
    • Configure element colors
    • Valence check
    • Hybridization
    • Partial charge
  • Merge VdW rendering (Auto, AO off, AO on) - Tim
  • Volume density, contours (VTK integration) - Marcus
  • Fast wireframe
  • Dipole moment
  • Quadrupole?
  • Cartoon
    • Needs residue support
  • Hydrogen bonding
    • Support 0-order bond in avogadrolibs
    • Check that code (e.g., iterators) account for bond orders
  • Forces

Interface Polish

  • Settings / Preferences
    • Custom atomic colors
    • Custom radii
  • Menu reorganization
    • Help menu
      • Links to website, manual, bug reporting, etc.
  • Mac polish - Geoff
    • Info.plist (and other icons)
    • Missing dialog icon (Mac) - Geoff
    • Remove Mac menu icons
    • Mac laptop keys (no 3-button mouse) - Geoff
  • [ ] Fix high-resolution icons
Retrieved from "http://wiki.openchemistry.org/index.php?title=Avogadro_Roadmap&oldid=511"