예제 #1
0
        def add_hydrogens(atom):
            existing_bonds = list(atom.yield_bonds())
            num_bonds = len(existing_bonds)
            bond_length = bonds.get_length(atom.number, 1, BOND_SINGLE)

            if num_bonds == 0:
                H = Atom(name="auto H", number=1)
                H.transformation.t = atom.transformation.t + numpy.array([0,bond_length,0])
                primitive.Add(H, atom.parent)
                bond = Bond(name="aut H bond", targets=[atom, H])
                primitive.Add(bond, atom.parent)
                existing_bonds.append(bond)
                num_bonds = 1

            used_valence = 0
            oposite_direction = numpy.zeros(3, float)
            for bond in existing_bonds:
                shortest_vector = bond.shortest_vector_relative_to(atom.parent)
                if bond.children[1].target == atom:
                    shortest_vector *= -1
                oposite_direction -= shortest_vector

                if bond.bond_type == BOND_SINGLE:
                    used_valence += 1
                elif bond.bond_type == BOND_DOUBLE:
                    used_valence += 2
                elif bond.bond_type == BOND_TRIPLE:
                    used_valence += 3

            oposite_direction /= numpy.linalg.norm(oposite_direction)

            num_hydrogens = valence_el(atom.number) - 2*lone_pairs(atom.number) - used_valence
            if num_hydrogens <= 0:
                return

            hybride_count = num_hydrogens + lone_pairs(atom.number) + num_bonds - (used_valence - num_bonds)
            num_sites = num_hydrogens + lone_pairs(atom.number)
            rotation = Rotation()
            rotation.set_rotation_properties(2*math.pi / float(num_sites), oposite_direction, False)
            opening_key = (hybride_count, num_sites)
            opening_angle = self.opening_angles.get(opening_key)
            if opening_angle is None:
                return

            if num_bonds == 1:
                first_bond = existing_bonds[0]
                other_atom = first_bond.children[0].target
                if other_atom == atom:
                    other_atom = first_bond.children[1].target
                other_bonds = [bond for bond in other_atom.yield_bonds() if bond != first_bond]
                if len(other_bonds) > 0:
                    normal = other_bonds[0].shortest_vector_relative_to(atom.parent)
                    normal -= numpy.dot(normal, oposite_direction) * oposite_direction
                    normal /= numpy.linalg.norm(normal)
                    if other_bonds[0].children[0].target == other_atom:
                        normal *= -1
                else:
                    normal = random_orthonormal(oposite_direction)
            elif num_bonds == 2:
                normal = numpy.cross(oposite_direction, existing_bonds[0].shortest_vector_relative_to(atom.parent))
                normal /= numpy.linalg.norm(normal)
            elif num_bonds == 3:
                normal = random_orthonormal(oposite_direction)
            else:
                return

            h_pos = bond_length*(oposite_direction*math.cos(opening_angle) + normal*math.sin(opening_angle))

            for i in range(num_hydrogens):
                H = Atom(name="auto H", number=1)
                H.transformation.t = atom.transformation.t + h_pos
                primitive.Add(H, atom.parent)
                bond = Bond(name="aut H bond", targets=[atom, H])
                primitive.Add(bond, atom.parent)
                h_pos = rotation.vector_apply(h_pos)
예제 #2
0
class Camera(object):
    def __init__(self):
        # register configuration settings: default camera
        from zeobuilder.gui import fields
        from zeobuilder.gui.fields_dialogs import DialogFieldInfo
        config = context.application.configuration
        config.register_setting(
            "viewer_distance",
            100.0*angstrom,
            DialogFieldInfo("Default Viewer", (1, 0), fields.faulty.Length(
                label_text="Distance from origin",
                attribute_name="viewer_distance",
                low=0.0,
                low_inclusive=True,
            )),
        )
        config.register_setting(
            "opening_angle",
            0.0,
            DialogFieldInfo("Default Viewer", (1, 1), fields.faulty.MeasureEntry(
                measure="Angle",
                label_text="Camera opening angle",
                attribute_name="opening_angle",
                low=0.0,
                low_inclusive=True,
                high=0.5*numpy.pi,
                high_inclusive=False,
                show_popup=False,
            )),
        )
        config.register_setting(
            "window_size",
            25*angstrom,
            DialogFieldInfo("Default Viewer", (1, 2), fields.faulty.Length(
                label_text="Window size",
                attribute_name="window_size",
                low=0.0,
                low_inclusive=False,
            )),
        )
        config.register_setting(
            "window_depth",
            200.0*angstrom,
            DialogFieldInfo("Default Viewer", (1, 3), fields.faulty.Length(
                label_text="Window depth",
                attribute_name="window_depth",
                low=0.0,
                low_inclusive=False,
            )),
        )

        self.reset()

    def reset(self):
        config = context.application.configuration
        self.rotation_center = Translation()
        self.rotation = Rotation()
        self.eye = Translation()
        self.eye.t[2] = config.viewer_distance
        self.opening_angle = config.opening_angle
        self.window_size = config.window_size
        self.window_depth = config.window_depth

    def get_znear(self):
        if self.opening_angle > 0.0:
            return 0.5*self.window_size/numpy.tan(0.5*self.opening_angle)
        else:
            return 0.0
    znear = property(get_znear)

    # coordinate transformations

    def eye_to_camera(self, vector_e):
        tmp = numpy.ones(2, float)
        znear = self.znear
        if znear > 0:
            return -vector_e[:2]/vector_e[2]/self.window_size*znear
        else:
            return vector_e[:2]/self.window_size

    def camera_window_to_eye(self, vector_c):
        tmp = numpy.zeros(3, float)
        tmp[:2] = vector_c*self.window_size
        znear = self.znear
        if znear > 0:
            tmp[2] = -self.znear
        else:
            tmp[2] = -self.window_size/3.0
        return tmp

    def model_to_eye(self, vector_m):
        scene = context.application.scene
        tmp = scene.model_center.vector_apply_inverse(vector_m)
        tmp = self.rotation_center.vector_apply_inverse(tmp)
        tmp = self.rotation.vector_apply_inverse(tmp)
        tmp[2] -= self.znear
        tmp = self.eye.vector_apply_inverse(tmp)
        return tmp

    def eye_to_model(self, vector_e):
        scene = context.application.scene
        tmp = self.eye.vector_apply(vector_e)
        tmp[2] += self.znear
        tmp = self.rotation.vector_apply(tmp)
        tmp = self.rotation_center.vector_apply(tmp)
        tmp = scene.model_center.vector_apply(tmp)
        return tmp

    def model_to_camera(self, vector_m):
        return self.eye_to_camera(self.model_to_eye(vector_m))

    def camera_window_to_model(self, vector_c):
        return self.eye_to_model(self.camera_window_to_eye(vector_c))

    def object_to_depth(self, gl_object):
        result = -self.model_to_eye(gl_object.get_absolute_frame().t)[2]
        return result

    def object_to_camera(self, gl_object):
        return self.eye_to_camera(self.model_to_eye(gl_object.get_absolute_frame().t))

    def object_to_eye(self, gl_object):
        return self.model_to_eye(gl_object.get_absolute_frame().t)

    def object_eye_rotation(self, gl_object):
        """
            Returns a matrix that consists of the x, y and z axes of the
            eye frame in the coordinates of the parent frame of the given
            object.
        """
        if hasattr(gl_object, "parent") and \
           isinstance(gl_object.parent, GLTransformationMixin):
            parent_matrix = gl_object.parent.get_absolute_frame().r
        else:
            parent_matrix = numpy.identity(3, float)
        result = numpy.dot(self.rotation.r.transpose(), parent_matrix).transpose()
        return result

    def depth_to_scale(self, depth):
        """ transforms a depth into a scale (au/camcoords)"""
        znear = self.znear
        if znear > 0:
            return depth/znear*self.window_size
        else:
            return self.window_size

    def vector_in_plane(self, r, p_m):
        """Returns a vector at camera position r in a plane (through p, orthogonal to viewing direction)

        Arguments
            r  --  a two-dimensional vector in camera coordinates
            p_m  --  a three-dimensional vector in model coordinates

        Returns
            rp  --  a three-dimensional vector in model coordinates that lies
                    at the intersection of a plane and a line. The plane is
                    orthogonal to the viewing direction and goes through the
                    point p. The line connects the eye (eye_m below) with the
                    point r (r_m below) in the camera window.
        """

        eye_m = self.eye_to_model(numpy.zeros(3, float))
        r_m = self.camera_window_to_model(r)
        center_m = self.camera_window_to_model(numpy.zeros(2, float))

        normal = (eye_m - center_m)
        normal /= numpy.linalg.norm(normal)

        if self.znear > 0:
            # the line is defined as r = eye_m + d*t, where t = -infinity ... infinity
            d =  eye_m - r_m

            # t at the intersection:
            t = -numpy.dot(eye_m - p_m, normal)/numpy.dot(d, normal)

            return eye_m + d*t
        else:
            # the line is defined as r = r_m + d*t, where t = -infinity ... infinity
            d = normal

            # t at the intersection:
            t = -numpy.dot(r_m - p_m, normal)/numpy.dot(d, normal)

            return r_m + d*t