def __init__(self):
self._active = False
self._value = _Button._MultiStateVariable._create("")
self._color = _Button._MultiStateVariable._create(Color.White())
self._sharpness = 0.5
self._size = 1.0
self._ratio = 0.5
self._position = Vector3()
self._rotation = Vector3()
def make_menu(self):
self.menu = nanome.ui.Menu()
self.menu_position = Vector3()
self.menu_rotation = Quaternion()
self.menu_scale = Vector3()
self.last = time.time()
self.outstanding = True
self.update_menu(self.menu)
self.request_menu_transform(0, lambda _1, _2, _3: None)
self.set_menu_transform(0, self.menu_position, self.menu_rotation,
self.menu_scale)
self.request_menu_transform(0, self.check_menu_stats)
def get_complex_center(complex):
"""Calculate the center of a complex."""
inf = float('inf')
min_pos = Vector3(inf, inf, inf)
max_pos = Vector3(-inf, -inf, -inf)
for atom in complex.atoms:
min_pos.x = min(min_pos.x, atom.position.x)
min_pos.y = min(min_pos.y, atom.position.y)
min_pos.z = min(min_pos.z, atom.position.z)
max_pos.x = max(max_pos.x, atom.position.x)
max_pos.y = max(max_pos.y, atom.position.y)
max_pos.z = max(max_pos.z, atom.position.z)
return (min_pos + max_pos) * 0.5
def structure_molecule(model):
# type: (Content.Model) -> Molecule
molecule = _Molecule._create()
molecule._name = model.name
chain = _Chain._create()
chain._name = "S"
molecule._add_chain(chain)
residue = _Residue._create()
residue._name = "SDF"
residue._type = residue._name
residue.serial = 1
chain._add_residue(residue)
atoms_by_serial = {}
for catom in model.atoms:
atom = _Atom._create()
atom._symbol = catom.symbol
atom._serial = catom.serial
atom._position = Vector3(catom.x, catom.y, catom.z)
atom._name = catom.symbol
atom._is_het = True
atom._formal_charge = catom.charge
residue._add_atom(atom)
atoms_by_serial[atom._serial] = atom
for cbond in model.bonds:
if cbond.serial_atom1 in atoms_by_serial and cbond.serial_atom2 in atoms_by_serial:
bond = _Bond._create()
bond._atom1 = atoms_by_serial[cbond.serial_atom1]
bond._atom2 = atoms_by_serial[cbond.serial_atom2]
bond._kind = enums.Kind.safe_cast(cbond.bond_order)
residue._add_bond(bond)
molecule._associated = model._associated
return molecule
def test_matrices():
a = Matrix(3, 4)
b = Matrix(4, 3)
v = Matrix(4, 1)
v[0][0] = 12.5
v[1][0] = 9.36
v[2][0] = 24.1
v[3][0] = 1.0
result_mul = Matrix(3, 3)
result_mul[0] = [42, 48, 54]
result_mul[1] = [114, 136, 158]
result_mul[2] = [186, 224, 262]
result_mul_v = Matrix(3, 1)
result_mul_v[0][0] = 60.56
result_mul_v[1][0] = 248.4
result_mul_v[2][0] = 436.24
for i in range(12):
a[int(i / 4)][int(i % 4)] = i
b[int(i / 3)][int(i % 3)] = i
assert_equal(a * b, result_mul)
assert_equal(a * v, result_mul_v)
res_atom_global_pos = Vector3(-20.33947, 0.1491127, -9.878754)
complex = struct.Complex()
atom = struct.Atom()
atom.position.set(7.2, 2.6, -21.56)
complex.position.set(-3.197371, -2.314157, 5.071643)
complex.rotation.set(0.09196287, 0.4834483, 0.3486853, 0.797646)
m = complex.get_complex_to_workspace_matrix()
m_inv = complex.get_workspace_to_complex_matrix()
atom_global_pos = m * atom.position
assert_equal(atom_global_pos, res_atom_global_pos)
assert_equal(m_inv * atom_global_pos, atom.position)
def import_file(self, file_text, file_name, ext, button):
lines = file_text.split('\n')
suffix = ext if ext != 'cif' else 'mmcif'
complex = getattr(nanome.api.structure.Complex.io,
'from_' + suffix)(lines=lines)
complex.name = file_name
complex.position = Vector3()
self._plugin.add_bonds([complex], self._plugin.add_to_workspace)
def __init__(self):
self._A = 0.0
self._B = 0.0
self._C = 0.0
self._Alpha = 0.0
self._Beta = 0.0
self._Gamma = 0.0
self._Origin = Vector3()
def create_complex():
val = struct.Complex()
val.index = 1000
val._molecules = [struct.Molecule(), create_molecule(), struct.Molecule(), create_molecule()]
val.boxed = True
val.visible = False
val.computing = False
val.set_current_frame(0)
val.name = "COMPLEX_NAME"
val._remarks = dict([("key1", "val1"), ("key2","val2"),("key3", "val3"), ("key4","val4")])
val.position = Vector3(1,2,3)
val.rotation = Quaternion(1,2,3,4)
return val
def StructureAtom(c_atom, helper):
atom = _Atom._create()
atom._serial = c_atom.atom_serial
atom._occupancy = c_atom.occupancy
atom._bfactor = c_atom.bfactor
atom._position = Vector3(c_atom.x, c_atom.y, c_atom.z)
atom._symbol = c_atom.symbol
atom._name = c_atom.atom_name
atom._is_het = c_atom.is_het
if (atom._symbol == ""):
atom._symbol = atom._name[0]
if (c_atom.fract and helper != None):
helper.Orthogonalize(c_atom.x, c_atom.y, c_atom.z, atom._position)
return atom
def create_atom():
val = struct.Atom()
val.index = 1000
val.selected = True
val.atom_mode = 1 # BALLSTICK
val.labeled = True
val.atom_rendering = True
val.atom_color = Color.White()
val.surface_rendering = True
val.surface_color = Color.White()
val.surface_opacity = 1
val.symbol = "Carbon"
val.serial = 0
val.name = "default"
val.position = Vector3()
return val
def __init__(self, tokens):
self.__is_het = tokens[0] != "ATOM"
self.__atom_number = int(tokens[1])
self.__atom_name = tokens[2]
self.__res_name = tokens[3]
if len(tokens) > 10:
self.__chain_id = tokens[4]
else:
self.__chain_id = None
# Strip non numeric characters from the residue number
res_number = re.sub("[^0-9]", "", tokens[-6])
self.__res_number = int(res_number)
self.__position = Vector3(tokens[-5], tokens[-4], tokens[-3])
self.__charge = float(tokens[-2])
self.__radius = float(tokens[-1])
def structure_molecule(atoms, compnds):
# All structured infos
all_residues = {} #<string, Residue>
all_chains = {} #<string, Chain>
all_atoms = {} #<string, Atom>
# Read all atoms
for ratom in atoms:
atom = _Atom._create()
atom._symbol = ratom.element_symbol
atom._serial = ratom.atom_serial_number
atom._name = ratom.atom_name
#atom.alts = ratom.atom_alternate_location
atom._occupancy = ratom.occupancy
atom._bfactor = ratom.bfactor
#atom.charge = ratom.atom_charge
atom._position = Vector3(ratom.atom_x, ratom.atom_y, ratom.atom_z)
atom._is_het = ratom.is_het_atom
atom_id = ratom.chain_identifier + ":" + str(
ratom.residue_serial_number) + ":" + ratom.atom_name + ":" + str(
ratom.atom_serial_number)
if not atom_id in all_atoms:
residue_id = ratom.chain_identifier + ":" + str(
ratom.residue_serial_number) + ":" + ratom.segment_identifier
if not residue_id in all_residues:
residue = _Residue._create()
residue._name = ratom.residue_name
residue._type = residue._name
residue._serial = ratom.residue_serial_number
# residue.insertion_code = ratom.residue_insertion_code
all_residues[residue_id] = residue
chain_id = ratom.chain_identifier
if ratom.is_het_atom:
chain_id = "H" + chain_id
if not chain_id in all_chains:
chain = _Chain._create()
chain._name = chain_id
all_chains[chain_id] = chain
all_chains[chain_id]._add_residue(residue)
all_residues[residue_id]._add_atom(atom)
all_atoms[atom_id] = atom
# Final molecule
molecule = _Molecule._create()
# Assemble molecule contents
for chain in all_chains:
molecule._add_chain(all_chains[chain])
# Done
return molecule
def build_simple_complex(self, name, color):
new_complex = Complex()
new_complex.name = name
new_molecule = Molecule()
new_chain = Chain()
new_residue = Residue()
new_atom1 = Atom()
new_atom2 = Atom()
new_bond = Bond()
new_complex.add_molecule(new_molecule)
new_molecule.add_chain(new_chain)
new_chain.add_residue(new_residue)
new_residue.add_atom(new_atom1)
new_residue.add_atom(new_atom2)
new_residue.add_bond(new_bond)
new_bond.atom1 = new_atom1
new_bond.atom2 = new_atom2
new_atom2.position = Vector3(0, 0, 1)
new_atom1.atom_color = color
new_atom2.atom_color = color
return new_complex
def __init__(self):
super(_Complex, self).__init__()
#Molecular
self._name = "complex"
self._index_tag = 0
self._split_tag = ""
self._remarks = {}
#Rendering
self._boxed = False
self._locked = False
self._visible = True
self._computing = False
self._current_frame = 0
self._selected = False #selected on live
self._surface_dirty = False
self._surface_refresh_rate = -1.0 # Not used yet, future auto surface refresh
self._box_label = ""
#Transform
self._position = Vector3(0, 0, 0)
self._rotation = Quaternion(0, 0, 0, 0)
self._molecules = []
self._parent = None
def __init__(self):
super(_Atom, self).__init__()
#Molecular
self._symbol = "C"
self._serial = 1
self._name = "default"
self._is_het = False
self._atom_type = "C"
#No API
self._occupancy = 0.0
self._bfactor = 0.0
self._acceptor = False
self._donor = False
self._formal_charge = 0
#Rendering
#API
self._selected = False
self._atom_mode = _Atom.AtomRenderingMode.BallStick
self._labeled = False
self._label_text = ""
self._atom_rendering = True
self._atom_color = Color.Clear()
self._atom_scale = 0.5
self._surface_rendering = False
self._surface_color = Color.Clear()
self._surface_opacity = 1.0
#No API
self._hydrogened = True
self._watered = True
self._het_atomed = True
self._het_surfaced = True
#conformer
self._positions = [Vector3()]
self._in_conformer = [True]
#internal
self._unique_identifier = _Atom._atom_count
self._bonds = []
self._parent = None
_Atom._atom_count += 1
def parse_lines(lines):
descrip = lines[0].split()
if(descrip[3] != 'gridpositions'):
raise Exception("unsupported OpenDX format {}".format(descrip[3]))
dim = [int(x) for x in descrip[-3:]]
origin = [float(n) for n in lines[1].split()[1:]]
delta = [float(line.split()[i])
for line, i in zip(lines[2:5], range(1, 4))]
cell = _UnitCell()
cell._A = (dim[0] - 1) * delta[0]
cell._B = (dim[1] - 1) * delta[1]
cell._C = (dim[2] - 1) * delta[2]
cell._Alpha = 90.0
cell._Beta = 90.0
cell._Gamma = 90.0
cell._Origin = Vector3(origin[0], origin[1], origin[2])
volume = _VolumeData()
volume._width = dim[0]
volume._height = dim[1]
volume._depth = dim[2]
volume._mean = 0.0
volume._rmsd = 1.0
volume._type = VolumeType.electrostatic
volume._name = "map.dx"
volume._cell = cell
datalines = lines[7:-5]
data = [float(x) for line in datalines for x in line.split()]
volume._data = [data[z + (y + x * dim[1]) * dim[2]] for z in range(dim[2])
for y in range(dim[1]) for x in range(dim[0])]
return volume
def create_workspace():
workspace = struct.Workspace()
workspace.complexes = [struct.Complex(), create_complex(), struct.Complex(), create_complex()]
workspace.position = Vector3(1,2,3)
workspace.rotation = Quaternion(1,2,3,4)
return workspace
def test_error_conditions():
sample_kinds = [nanome.util.enums.Kind.CovalentSingle, nanome.util.enums.Kind.CovalentDouble, nanome.util.enums.Kind.CovalentTriple]
sample_positions = [Vector3(0,0,0), Vector3(1,1,1), Vector3(2,2,2)]
sample_exists = [True, False, True]
molecule = create_frames(1)[0]
atom = next(molecule.atoms)
bond = next(molecule.bonds)
failed = False
try:
atom.positions = sample_positions
except ValueError:
failed = True
assert(failed)
failed = False
try:
atom.in_conformer = sample_exists
except ValueError:
failed = True
assert(failed)
failed = False
try:
bond.in_conformer = sample_exists
except ValueError:
failed = True
assert(failed)
failed = False
try:
bond.kinds = sample_kinds
except ValueError:
failed = True
assert(failed)
failed = False
try:
molecule.associateds = [{}, {}, {}]
except ValueError:
failed = True
assert(failed)
failed = False
try:
molecule.names = ["", "", ""]
except ValueError:
failed = True
assert(failed)
new_atom = struct.Atom()
new_atom.in_conformer = sample_exists
failed = False
try:
next(molecule.residues).add_atom(new_atom)
except ValueError:
failed = True
assert(failed)
new_atom = struct.Atom()
new_atom.positions = sample_positions
failed = False
try:
next(molecule.residues).add_atom(new_atom)
except ValueError:
failed = True
assert(failed)
new_atom = struct.Atom()
new_atom.in_conformer = sample_exists
failed = False
try:
next(molecule.residues).add_atom(new_atom)
except ValueError:
failed = True
assert(failed)
new_bond = struct.Bond()
new_bond.kinds = sample_kinds
failed = False
try:
next(molecule.residues).add_bond(new_bond)
except ValueError:
failed = True
assert(failed)
new_bond = struct.Bond()
new_bond.in_conformer = sample_exists
failed = False
try:
next(molecule.residues).add_bond(new_bond)
except ValueError:
failed = True
assert(failed)
def __init__(self):
self._position = Vector3()
self._rotation = Quaternion()
self._scale = Vector3(0.02,0.02,0.02)
self._complexes = []
def parse_json(content_json):
# type: () -> Button
#region text
button = _Button._create()
button._selected = content_json.read("selected", button._selected)
button._unusable = content_json.read("unusable", button._unusable)
button._text._active = content_json.read("text_active",
button._text._active)
button._text._value._idle = content_json.read("text_value_idle",
button._text._value._idle)
button._text._value._selected = content_json.read(
"text_value_selected", button._text._value._selected)
button._text._value._highlighted = content_json.read(
"text_value_highlighted", button._text._value._highlighted)
button._text._value._selected_highlighted = content_json.read(
"text_value_selected_highlighted",
button._text._value._selected_highlighted)
button._text._value._unusable = content_json.read(
"text_value_unusable", button._text._value._unusable)
button._text._auto_size = content_json.read("text_auto_size",
button._text._auto_size)
button._text._min_size = content_json.read("text_min_size",
button._text._min_size)
button._text._max_size = content_json.read("text_max_size",
button._text._max_size)
button._text._size = content_json.read("text_size", button._text._size)
button._text._underlined = content_json.read("text_underlined",
button._text._underlined)
button._text._bold._set_all(content_json.read("text_bolded",
False)) #deprecated
button._text._bold._idle = content_json.read("text_bold_idle",
button._text._bold._idle)
button._text._bold._selected = content_json.read(
"text_bold_selected", button._text._bold._selected)
button._text._bold._highlighted = content_json.read(
"text_bold_highlighted", button._text._bold._highlighted)
button._text._bold._selected_highlighted = content_json.read(
"text_bold_selected_highlighted",
button._text._bold._selected_highlighted)
button._text._bold._unusable = content_json.read(
"text_bold_unusable", button._text._bold._unusable)
button._text._color._idle = content_json.read("text_color_idle",
button._text._color._idle)
button._text._color._selected = content_json.read(
"text_color_selected", button._text._color._selected)
button._text._color._highlighted = content_json.read(
"text_color_highlighted", button._text._color._highlighted)
button._text._color._selected_highlighted = content_json.read(
"text_color_selected_highlighted",
button._text._color._selected_highlighted)
button._text._color._unusable = content_json.read(
"text_color_unusable", button._text._color._unusable)
button._text._padding_top = content_json.read("text_padding_top",
button._text._padding_top)
button._text._padding_bottom = content_json.read(
"text_padding_bottom", button._text._padding_bottom)
button._text._padding_left = content_json.read("text_padding_left",
button._text._padding_left)
button._text._padding_right = content_json.read(
"text_padding_right", button._text._padding_right)
button._text._line_spacing = content_json.read("text_line_spacing",
button._text._line_spacing)
button._text._vertical_align = VertAlignOptions(
content_json.read("text_vertical_align", button._text._vertical_align))
button._text._horizontal_align = HorizAlignOptions(
content_json.read("text_horizontal_align",
button._text._horizontal_align))
#endregion
#region icon
button._icon._active = content_json.read("icon_active",
button._icon._active)
button._icon._value._idle = content_json.read("icon_value_idle",
button._icon._value._idle)
button._icon._value._selected = content_json.read(
"icon_value_selected", button._icon._value._selected)
button._icon._value._highlighted = content_json.read(
"icon_value_highlighted", button._icon._value._highlighted)
button._icon._value._selected_highlighted = content_json.read(
"icon_value_selected_highlighted",
button._icon._value._selected_highlighted)
button._icon._value._unusable = content_json.read(
"icon_value_unusable", button._icon._value._unusable)
button._icon._color._idle = content_json.read("icon_color_idle",
button._icon._color._idle)
button._icon._color._selected = content_json.read(
"icon_color_selected", button._icon._color._selected)
button._icon._color._highlighted = content_json.read(
"icon_color_highlighted", button._icon._color._highlighted)
button._icon._color._selected_highlighted = content_json.read(
"icon_color_selected_highlighted",
button._icon._color._selected_highlighted)
button._icon._color._unusable = content_json.read(
"icon_color_unusable", button._icon._color._unusable)
button._icon._sharpness = content_json.read("icon_sharpness",
button._icon._sharpness)
button._icon._size = content_json.read("icon_size", button._icon._size)
button._icon._ratio = content_json.read("icon_ratio", button._icon._ratio)
button._icon._position = Vector3(
content_json.read("icon_position_x", button._icon._position.x),
content_json.read("icon_position_y", button._icon._position.y),
content_json.read("icon_position_z", button._icon._position.z))
button._icon._rotation = Vector3(
content_json.read("icon_rotation_x", button._icon._rotation.x),
content_json.read("icon_rotation_y", button._icon._rotation.y),
content_json.read("icon_rotation_z", button._icon._rotation.z))
#endregion
#region mesh
button._mesh._active = content_json.read("mesh_active",
button._mesh._active)
button._mesh._enabled._idle = content_json.read(
"mesh_enabled_idle", button._mesh._enabled._idle)
button._mesh._enabled._selected = content_json.read(
"mesh_enabled_selected", button._mesh._enabled._selected)
button._mesh._enabled._highlighted = content_json.read(
"mesh_enabled_highlighted", button._mesh._enabled._highlighted)
button._mesh._enabled._selected_highlighted = content_json.read(
"mesh_enabled_selected_highlighted",
button._mesh._enabled._selected_highlighted)
button._mesh._enabled._unusable = content_json.read(
"mesh_enabled_unusable", button._mesh._enabled._unusable)
button._mesh._color._idle = content_json.read("mesh_color_idle",
button._mesh._color._idle)
button._mesh._color._selected = content_json.read(
"mesh_color_selected", button._mesh._color._selected)
button._mesh._color._highlighted = content_json.read(
"mesh_color_highlighted", button._mesh._color._highlighted)
button._mesh._color._selected_highlighted = content_json.read(
"mesh_color_selected_highlighted",
button._mesh._color._selected_highlighted)
button._mesh._color._unusable = content_json.read(
"mesh_color_unusable", button._mesh._color._unusable)
#endregion
#region outline
button._outline._active = content_json.read("outline_active",
button._outline._active)
button._outline._size._idle = content_json.read(
"outline_size_idle", button._outline._size._idle)
button._outline._size._selected = content_json.read(
"outline_size_selected", button._outline._size._selected)
button._outline._size._highlighted = content_json.read(
"outline_size_highlighted", button._outline._size._highlighted)
button._outline._size._selected_highlighted = content_json.read(
"outline_size_selected_highlighted",
button._outline._size._selected_highlighted)
button._outline._size._unusable = content_json.read(
"outline_size_unusable", button._outline._size._unusable)
button._outline._color._idle = content_json.read(
"outline_color_idle", button._outline._color._idle)
button._outline._color._selected = content_json.read(
"outline_color_selected", button._outline._color._selected)
button._outline._color._highlighted = content_json.read(
"outline_color_highlighted", button._outline._color._highlighted)
button._outline._color._selected_highlighted = content_json.read(
"outline_color_selected_highlighted",
button._outline._color._selected_highlighted)
button._outline._color._unusable = content_json.read(
"outline_color_unusable", button._outline._color._unusable)
#endregion
#region tooltip
button._tooltip._title = content_json.read("tooltip_title",
button._tooltip._title)
button._tooltip._content = content_json.read("tooltip_content",
button._tooltip._content)
button._tooltip._bounds = content_json.read("tooltip_bounds",
button._tooltip._bounds)
button._tooltip._positioning_target = content_json.read(
"tooltip_positioning_target", button._tooltip._positioning_target)
button._tooltip._positioning_origin = content_json.read(
"tooltip_positioning_origin", button._tooltip._positioning_origin)
#endregion
return button
def convert_to_conformers(complex, force_conformer = None): #Data.Complex -> Data.Complex
frame_count = len(complex._molecules)
# Maybe conformers are disabled
if frame_count <= 1 or s_ConformersDisabled:
return complex._deep_copy()
# Collect count of first molecule
molecule_index = 0
chain_total_count = 0
residue_total_count = 0
atom_total_count = 0
bond_total_count = 0
# Create molecular container
new_complex = complex._shallow_copy() #Data.Complex
new_complex._current_frame = 0
new_molecule = complex._molecules[0]._shallow_copy() # Data.Molecule
# Group structures by their hash
new_chains = {}
new_residues = {}
new_atoms = {}
new_bonds = {}
# Computation stores
sb = StringBuilder()
names_dictionary = {}
atoms_dictionary = {}
# Get ready
new_complex._add_molecule(new_molecule)
new_molecule._conformer_count = len(complex._molecules)
# Loop over all frames
for molecule in complex._molecules:
# Meta informations
new_molecule._names[molecule_index] = molecule._name
new_molecule._associateds[molecule_index] = molecule._associated
# Loop over all chains
for chain in molecule._chains:
# Lookup or create chain with hash
hash_chain = _get_chain_hash(sb, chain)
new_chain = None
if hash_chain in new_chains:
new_chain = new_chains[hash_chain]
else:
new_chain = chain._shallow_copy()
new_molecule._add_chain(new_chain)
new_chains[hash_chain] = new_chain
# Loop over all residues
for residue in chain._residues:
# Lookup or create chain with hash
hash_residue = _get_residue_hash(sb, residue)
new_residue = None
if hash_residue in new_residues:
new_residue = new_residues[hash_residue]
else:
new_residue = residue._shallow_copy()
new_chain._add_residue(new_residue)
new_residues[hash_residue] = new_residue
# Cleanup
names_dictionary.clear()
for atom in residue._atoms:
name_hash = _get_hash_code(atom.name)
off = 0
if name_hash in names_dictionary:
off = names_dictionary[name_hash]
off +=1
names_dictionary[name_hash] = off
# Lookup or create atom with hash
hash_atom = _get_atom_hash(sb, atom, off)
new_atom = None
if hash_atom in new_atoms:
new_atom = new_atoms[hash_atom]
else:
new_atom = atom._shallow_copy()
new_atom._in_conformer = [False]*new_molecule._conformer_count
new_atom._positions = [Vector3()]*new_molecule._conformer_count
new_residue._add_atom(new_atom)
if off > 1:
new_atom.name = new_atom.name + str(off)
new_atoms[hash_atom] = new_atom
new_atom.serial = len(new_atoms)
# Update current conformer
new_atom._in_conformer[molecule_index] = True
new_atom._positions[molecule_index] = atom.position.get_copy()
# Save
atoms_dictionary[atom._unique_identifier] = (hash_atom, new_atom)
atom_total_count+=1
residue_total_count+=1
chain_total_count+=1
for bond in molecule.bonds:
atom_info_1 = atoms_dictionary[bond._atom1._unique_identifier]
atom_info_2 = atoms_dictionary[bond._atom2._unique_identifier]
# Lookup the parent residue
residue = bond._parent
hash_residue = _get_residue_hash(sb, residue)
new_residue = new_residues[hash_residue]
hash_bond = _get_bond_hash(sb, bond, atom_info_1[0], atom_info_2[0])
new_bond = None
if hash_bond in new_bonds:
new_bond = new_bonds[hash_bond]
else:
new_bond = bond._shallow_copy()
new_bond._in_conformer = [False]*new_molecule._conformer_count
new_bond._kinds = [enums.Kind.CovalentSingle]*new_molecule._conformer_count
new_residue._add_bond(new_bond)
new_bonds[hash_bond] = new_bond
# Update current conformer
new_bond._in_conformer[molecule_index] = True
new_bond._kinds[molecule_index] = bond.kind
# Count bonds
bond_total_count+=1
for atom in molecule.atoms:
for bond in atom.bonds:
atom_info_1 = atoms_dictionary[bond._atom1._unique_identifier]
atom_info_2 = atoms_dictionary[bond._atom2._unique_identifier]
# Lookup the parent residue
residue = bond._parent
hash_residue = _get_residue_hash(sb, residue)
new_residue = new_residues[hash_residue]
hash_bond = _get_bond_hash(sb, bond, atom_info_1[0], atom_info_2[0])
new_bond = new_bonds[hash_bond]
if atom == bond._atom1:
new_bond._atom1 = atom_info_1[1]
else:
new_bond._atom2 = atom_info_2[1]
# Molecule idx
molecule_index+=1
if force_conformer == None:
force_conformer = s_ConformersAlways
# Important decision to make, is everything suited for a trajectories?
if not force_conformer:
# Gather important information of the conversion
is_very_big_chains = chain_total_count > 1
is_very_big_residues = residue_total_count > 10
is_very_big_atoms = atom_total_count > 10000
is_very_big_bonds = bond_total_count > 20000
if len(new_chains) == 0:
chain_similarity_ratio = 1
else:
chain_similarity_ratio = float(chain_total_count) / float(frame_count) / float(len(new_chains))
if len(new_residues) == 0:
residue_similarity_ratio = 1
else:
residue_similarity_ratio = float(residue_total_count) / float(frame_count) / float(len(new_residues))
if len(new_atoms) == 0:
atom_similarity_ratio = 1
else:
atom_similarity_ratio = float(atom_total_count) / float(frame_count) / float(len(new_atoms))
if len(new_bonds) == 0:
bond_similarity_ratio = 1
else:
bond_similarity_ratio = float(bond_total_count) / float(frame_count) / float(len(new_bonds))
is_chain_similar_enough = chain_similarity_ratio > 0.85
is_residue_similar_enough = residue_similarity_ratio > 0.85
is_atom_similar_enough = atom_similarity_ratio > 0.85
is_bond_similar_enough = bond_similarity_ratio > 0.85
# Cancel conversion if not suited
if is_very_big_chains and not is_chain_similar_enough:
return complex._deep_copy()
if is_very_big_residues and not is_residue_similar_enough:
return complex._deep_copy()
if is_very_big_atoms and not is_atom_similar_enough:
return complex._deep_copy()
if is_very_big_bonds and not is_bond_similar_enough:
return complex._deep_copy()
# Otherwise let's start grabbing the data
return new_complex
def deserialize(self, version, context):
x = context.read_float()
y = context.read_float()
z = context.read_float()
return Vector3(x, y, z)
def rand_pos():
return Vector3(rand_float(-5, 5), rand_float(0, 2), rand_float(-5, 5))
def rand_scale():
scale = rand_float(.5, 1)
return Vector3(scale, scale, scale)
def __init__(self):
self._title = ""
self._content = ""
self._bounds = Vector3(1.73, .6, .05)
self._positioning_target = _Button.ToolTipPositioning.right
self._positioning_origin = _Button.ToolTipPositioning.top_left
def test_conformer_API():
#test molecule
test = create_frames(1)[0]
#conformer_count
molecule = test._deep_copy()
atom = next(molecule.atoms)
bond = next(molecule.bonds)
molecule.set_current_conformer(1)
assert(molecule.current_conformer == 1)
assert(atom.current_conformer == 1)
assert(bond.current_conformer == 1)
assert(molecule.conformer_count == 1)
assert(atom.conformer_count == 1)
assert(bond.conformer_count == 1)
molecule.set_conformer_count(2)
assert(molecule.current_conformer == 1)
assert(atom.current_conformer == 1)
assert(bond.current_conformer == 1)
assert(molecule.conformer_count == 2)
assert(atom.conformer_count == 2)
assert(bond.conformer_count == 2)
molecule.set_conformer_count(1)
assert(molecule.current_conformer == 0)
assert(atom.current_conformer == 0)
assert(bond.current_conformer == 0)
assert(molecule.conformer_count == 1)
assert(atom.conformer_count == 1)
assert(bond.conformer_count == 1)
#list_resizing
molecule = test._deep_copy()
atom = next(molecule.atoms)
bond = next(molecule.bonds)
molecule.set_conformer_count(2)
assert(len(molecule.names) == 2)
assert(len(molecule.associateds) == 2)
assert(molecule.names[1] == molecule.names[0])
assert(molecule.associateds[1] == molecule.associateds[0])
assert(len(atom.positions) == 2)
assert(len(atom.in_conformer) == 2)
assert(atom.positions[1].equals(atom.positions[0]))
assert(atom.in_conformer[1] == atom.in_conformer[0])
assert(len(bond.kinds) == 2)
assert(len(bond.in_conformer) == 2)
assert(bond.kinds[1] == bond.kinds[0])
assert(bond.in_conformer[1] == bond.in_conformer[0])
#convenience functions
reference = test._deep_copy()
atom = next(reference.atoms)
bond = next(reference.bonds)
reference.set_conformer_count(3)
atom.positions = [Vector3(0,0,0), Vector3(1,1,1), Vector3(2,2,2)]
bond.kinds = [nanome.util.enums.Kind.CovalentSingle, nanome.util.enums.Kind.CovalentDouble, nanome.util.enums.Kind.CovalentTriple]
molecule = reference._deep_copy()
atom = next(molecule.atoms)
molecule.create_conformer(1)
assert(molecule.conformer_count == 4)
assert(len(molecule.names) == 4)
assert(len(atom.positions) == 4)
assert(atom.positions[0].equals(atom.positions[1]))
assert(atom.positions[0] != atom.positions[1])
molecule.create_conformer(4)
molecule.create_conformer(0)
molecule = reference._deep_copy()
bond = next(molecule.bonds)
molecule.copy_conformer(2, 0)
assert(molecule.conformer_count == 4)
assert(len(molecule.names) == 4)
assert(len(bond.kinds) == 4)
assert(bond.kinds[0] == bond.kinds[3])
molecule.copy_conformer(3)
molecule.copy_conformer(0)
molecule = reference._deep_copy()
bond = next(molecule.bonds)
atom = next(molecule.atoms)
position = atom.positions[2]
molecule.move_conformer(2, 0)
assert(molecule.conformer_count == 3)
assert(len(molecule.names) == 3)
assert(len(atom.positions) == 3)
assert(atom.position[2] != position)
assert(position == atom.positions[0])
molecule.move_conformer(2,2)
molecule.move_conformer(0,0)
molecule.move_conformer(0,3)
molecule = reference._deep_copy()
bond = next(molecule.bonds)
atom = next(molecule.atoms)
molecule.set_current_conformer(2)
position = atom.positions[2]
deleted = atom.positions[0]
molecule.delete_conformer(0)
assert(molecule.current_conformer == 1)
assert(molecule.conformer_count == 2)
assert(len(molecule.names) == 2)
assert(len(atom.positions) == 2)
assert(atom.positions[1] == position)
assert(atom.positions[0] != deleted)
molecule.delete_conformer(1)
molecule.delete_conformer(0)
