Source code for moldesign.uibase.components

# Copyright 2016 Autodesk Inc.
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# See the License for the specific language governing permissions and
# limitations under the License.
import collections

import ipywidgets as ipy
import traitlets

from moldesign import utils, viewer
from moldesign import units as u

from .selector import Selector

[docs]class StyledTab(ipy.Tab): """ Objects can inherit from this to maintain consistent styling. TODO: Probably better to do this with CSS? """ def __init__(self, *args, **kwargs): kwargs.setdefault('font_size', 9) super(StyledTab, self).__init__(*args, **kwargs)
[docs]class AtomInspector(ipy.HTML, Selector):
[docs] def handle_selection_event(self, selection): if 'atoms' not in selection: return atoms = selection['atoms'] if len(atoms) == 0: self.value = 'No selection' elif len(atoms) == 1: atom = atoms[0] res = atom.residue chain = res.chain lines = ["<b>Molecule</b>: %s<br>" %] if is not None: lines.append("<b>Chain</b> %s<br>" % if atom.residue.type != 'placeholder': lines.append("<b>Residue</b> %s, index %d<br>" % (, res.index)) lines.append("<b>Atom</b> %s (%s), index %d<br>" % (, atom.symbol, atom.index)) self.value = '\n'.join(lines) elif len(atoms) > 1: atstrings = ['<b>%s</b> / res <b>%s</b> / chain <b>%s</b>' % (, a.residue.resname, for a in atoms] self.value = '<br>'.join(atstrings)
[docs]class ViewerToolBase(ipy.Box): """ The base for most viewer-based widgets - it consists of a viewer in the top-left, UI controls on the right, and some additional widgets underneath the viewer """ VIEWERTYPE = viewer.GeometryViewer def __init__(self, mol): self.mol = mol self.toolpane = ipy.Box() self.viewer = self.VIEWERTYPE(mol) self.subtools = ipy.Box() self.viewer_pane = ipy.VBox([self.viewer, self.subtools]) self.main_pane = ipy.HBox([self.viewer_pane, self.toolpane]) super(ViewerToolBase, self).__init__([self.main_pane]) def __getattr__(self, item): if hasattr(self.viewer, item): return getattr(self.viewer, item) else: raise AttributeError(item)
[docs]class SelBase(ViewerToolBase): def __init__(self, mol): super(SelBase, self).__init__(mol) self._atomset = collections.OrderedDict() self.atom_listname = ipy.HTML('<b>Selected atoms:</b>') self.atom_list = ipy.SelectMultiple(options=collections.OrderedDict(), height=150) self.select_all_atoms_button = ipy.Button(description='Select all atoms') self.select_all_atoms_button.on_click(self.select_all_atoms) self.select_none = ipy.Button(description='Clear all selections') self.select_none.on_click(self.clear_selections) self.remove_button = ipy.Button(description='Unselect') self.remove_button.on_click(self.handle_remove_button_click) @property def selected_atoms(self): return self._atomset.keys() @selected_atoms.setter def selected_atoms(self, atoms): self._atomset = collections.OrderedDict((atom,None) for atom in atoms) self._redraw_selection_state() def _redraw_selection_state(self): self.atom_list.options = collections.OrderedDict((self.atomkey(atom), atom) for atom in self._atomset.keys()) self.viewer.highlight_atoms(self._atomset.keys(), render=False) self.viewer.render()
[docs] def toggle_atom(self, atom): """Toggles atom's state in and out of the selection group""" if atom in self._atomset: self._atomset.pop(atom) else: self._atomset[atom] = None self._redraw_selection_state()
[docs] def remove_atomlist_highlight(self, *args): self.atom_list.value = tuple()
[docs] def atomkey(atom): return '%s (index %d)' % (, atom.index)
[docs] def select_all_atoms(self, *args): self.selected_atoms = self.mol.atoms
[docs] def handle_remove_button_click(self, *args): if self.atom_list.value: for atom in self.atom_list.value: self._atomset.pop(atom) self._redraw_selection_state()
[docs] def clear_selections(self, *args): self.selected_atoms = []
[docs]class ReadoutFloatSlider(ipy.Box): description = traitlets.Unicode() value = traitlets.Float() def __init__(self, format=None, *args, **kwargs): description = kwargs.pop('description', 'FloatSlider') min = kwargs.setdefault('min', 0.0) max = kwargs.setdefault('max', 10.0) self.formatstring = format self.header = ipy.HTML() self.readout = ipy.Text(width=100) self.readout.on_submit(self.parse_value) kwargs.setdefault('readout', False) self.slider = ipy.FloatSlider(*args, **kwargs) self.minlabel = ipy.HTML(u'<font size=1.5>{}</font>'.format(self.formatstring.format(min))) self.maxlabel = ipy.HTML(u'<font size=1.5>{}</font>'.format(self.formatstring.format(max))) self.sliderbox = ipy.HBox([self.minlabel, self.slider, self.maxlabel]), 'description'), (self.header, 'value')), 'value'), (self.slider, 'value')) self.description = description self.update_readout() super(ReadoutFloatSlider, self).__init__([self.header, self.readout, self.sliderbox]) @traitlets.observe('value') def update_readout(self, *args): self.readout.value = self.formatstring.format(self.value)
[docs] def parse_value(self, *args): try: f = float(self.readout.value) except ValueError: s = self.readout.value match = if match is None: self.readout.value = self.formatstring.format(self.slider.value) print "Couldn't parse string %s" % s return else: f = float(s[match.start():match.end()]) self.slider.value = f
[docs]class ReadOnlyRepr(ipy.Box): """ When a value is assigned, displays its __repr__ instead """ def __init__(self, *args, **kwargs): super(ReadOnlyRepr, self).__init__(*args, **kwargs) self.textbox = ipy.Text() self.textbox.disabled = True self.children = [self.textbox] @property def value(self): return self.textbox.value @value.setter def value(self, v): self.textbox.value = repr(v)
[docs]class UnitText(ipy.Box): """Widget for a user to input a quantity with physical units. Args: value (u.Scalar): initial value for the widget units (u.MdtUnit): if provided, require that input has the same dimensionality as these units Note: A very rough approximation of the FloatText, IntText, etc. widgets - this does NOT have a counterpart in JavaScript. But it will behave similarly when setting units and values from python. """ INVALID = u'\u274C' VALID = u"\u2705" def __init__(self, value=None, units=None, **kwargs): super(UnitText, self).__init__(layout=ipy.Layout(display='flex', flex_flow='row wrap'), **kwargs) self.textbox = ipy.Text() self.textbox.observe(self._validate, 'value') self._error_msg = None if units is not None: self.dimensionality = u.get_units(units).dimensionality else: self.dimensionality = None self._validated_value = None self.validated = ipy.HTML(self.INVALID) self.children = [self.textbox, self.validated] self._is_valid = False if value is not None: self.value = value def _validate(self, change): self._validated_value = None self._error_msg = False # Check that we can parse this try: val = u.ureg(change['new']) except: # parsing failed, pint just raises generic "Exception" self._error_msg = "Failed to parse '%s'" % self.textbox.value else: # Check dimensionality valdim = u.get_units(val).dimensionality if self.dimensionality is not None and valdim != self.dimensionality: self._error_msg = "Requires dimensionality %s" % self.dimensionality if not self._error_msg: self.validated.value = '<span title="Valid quantity">%s</span>' % self.VALID self._validated_value = val else: self.validated.value = '<span title="%s">%s</span>' % (self._error_msg, self.INVALID) @property def value(self): if self._validated_value is None: raise ValueError(self._error_msg) else: return self._validated_value @value.setter def value(self, v): self.textbox.value = str(v)