2. Widgets API

2.1. Classes

2.1.1. BondSelector class

class moldesign.widgets.BondSelector(mol)[source]

Bases: moldesign.uibase.components.SelBase

VIEWERTYPE

alias of BondClicker

static bondkey(bond)[source]
clear_selections(*args)[source]
handle_remove_button_click(*args)[source]
remove_bondlist_highlight(*args)[source]
select_all_bonds(*args)[source]
selected_bonds
toggle_bond(bond)[source]

2.1.2. ChangeLog class

class moldesign.widgets.ChangeLog[source]

Bases: ipywidgets.widgets.widget_box.Box

static version_check()[source]

References

http://code.activestate.com/recipes/577708-check-for-package-updates-on-pypi-works-best-in-pi/

2.1.3. ComputeConfig class

class moldesign.widgets.ComputeConfig[source]

Bases: ipywidgets.widgets.widget_box.Box

apply_config(*args)[source]
reset_config(*args)[source]

Reset configuration in UI widget to the stored values

save_config(*args)[source]
test_connection(*args)[source]
update_engine_display(*args)[source]

2.1.4. GeometryBuilder class

class moldesign.widgets.GeometryBuilder(mol)[source]

Bases: moldesign.uibase.components.ViewerToolBase

DEGFMT = u'{:.1f}\xb0'
HIGHLIGHTOPACITY = 0.6
MAXDIST = 20.0
NBR1HIGHLIGHT = '#AFC6A8'
NBR2HIGHLIGHT = '#C5AED8'
POSFMT = u'{:.3f} \u212b'
VIEWERTYPE

alias of BondClicker

atom_click(atom)[source]
bond_click(bond)[source]
clear_selection(render=True, *args)[source]
label_atoms(*args)[source]
reset_geometry(*args)[source]
set_angle(*args)[source]
set_atom_x(*args)[source]
set_atom_y(*args)[source]
set_atom_z(*args)[source]
set_dihedral(*args)[source]
set_distance(*args)[source]

2.1.5. MDTConfig class

class moldesign.widgets.MDTConfig[source]

Bases: ipywidgets.widgets.widget_box.Box

make_header()[source]

2.1.6. RegistryConfig class

class moldesign.widgets.RegistryConfig[source]

Bases: ipywidgets.widgets.widget_box.Box

apply_config(*args)[source]
reset_config(*args)[source]

2.1.7. ResidueSelector class

class moldesign.widgets.ResidueSelector(mol)[source]

Bases: moldesign.uibase.components.SelBase

Selections at the atom/residue/chain level. Selecting a residue selects all of its atoms. Selecting all atoms of a residue is equivalent to selecting the residue. A residue is not selected if only some of its atoms are selected.

atom_click(atom)[source]
static atomkey(atom)[source]
handle_remove_button_click(*args)[source]
remove_reslist_highlight(*args)[source]
static reskey(residue)[source]
selected_residues
toggle_residue(residue, clickatom=None, render=True)[source]

2.1.8. Symmetrizer class

class moldesign.widgets.Symmetrizer(mol)[source]

Bases: ipywidgets.widgets.widget_box.Box

apply_selected_symmetry(*args)[source]
coords_changed(*args)[source]
reset_coords(*args)[source]
set_highest_symmetry(*args)[source]
show_symmetry(*args)[source]
viewer = None

type viewer – moldesign.viewer.GeometryViewer

2.2. Functions

2.2.1. about function

moldesign.widgets.about()

2.2.2. configure function

moldesign.widgets.configure()[source]

2.3. Data

2.3.1. ENGINES

widgets.ENGINES = OrderedDict([('free-compute-cannon', {'hostdescription': 'Autodesk-sponsored cloud compute server', 'displayname': 'Public CloudComputeCannon Demo', 'configkey': 'default_ccc_host', 'aliases': ('ccc', 'cloudcomputecannon')}), ('cloud-compute-cannon', {'hostdescription': 'Server address and port (e.g., "192.168.0.1:9000")', 'displayname': 'CloudComputeCannon', 'configkey': 'default_ccc_host', 'aliases': ('ccc', 'cloudcomputecannon')}), ('docker', {'hostdescription': 'Docker host with port (e.g., "localhost:2375")', 'displayname': 'Docker', 'configkey': 'default_docker_host', 'aliases': ('docker',)}), ('docker-machine', {'hostdescription': 'Name of docker-machine (e.g., "default")', 'displayname': 'Docker Machine', 'configkey': 'default_docker_machine', 'aliases': ('docker-machine',)})])

2.3.2. ENGINE_DISPLAY

widgets.ENGINE_DISPLAY = OrderedDict([('Public CloudComputeCannon Demo', 'free-compute-cannon'), ('CloudComputeCannon', 'cloud-compute-cannon'), ('Docker', 'docker'), ('Docker Machine', 'docker-machine')])