Interactions API

nanome/_internal/enums.py

@@ -53,6 +53,7 @@ class Commands(CommandEnum):
     bonds_add_done = auto()
     dssp_add_done = auto()
     complex_updated = auto()
+    workspace_updated = auto()
     selection_changed = auto()
     compute_hbonds_done = auto()
 
@@ -93,6 +94,10 @@ class Commands(CommandEnum):
     set_shape_result = auto()
     delete_shape_result = auto()
 
+    # Interactions
+    create_interactions_result = auto()
+    get_interactions_response = auto()
+
     # Other
     add_volume_done = auto()
     load_file_done = auto()
@@ -174,6 +179,12 @@ class Messages(CommandEnum):
     set_shape = auto()
     delete_shape = auto()
 
+    # Interactions
+    create_interactions = auto()
+    get_interactions = auto()
+    delete_interactions = auto()
+    interactions_calc_done = auto()
+
     # Other
     add_volume = auto()
     open_url = auto()
@@ -201,6 +212,7 @@ class IntegrationCommands(CommandEnum):
     import_file = auto()
     export_smiles = auto()
     import_smiles = auto()
+    run_interactions = auto()
 
 
 class Permissions(CommandEnum):

nanome/_internal/network/plugin_network.py

@@ -23,7 +23,7 @@ def __init__(self, plugin, session_id, queue_in, queue_out, serializer, plugin_i
         self._serializer._plugin_id = plugin_id
         self._plugin_id = plugin_id
         self._command_id = 0
-        self.__version_table = version_table
+        self._version_table = version_table
 
         CachedImageField.session = session_id
         PluginNetwork._instance = self
@@ -62,7 +62,7 @@ def send_connect(cls, code, arg):
 
     @classmethod
     def send(cls, code, arg, expects_response):
-        return cls.__send(code, cls._instance.__version_table, arg, expects_response)
+        return cls.__send(code, cls._instance._version_table, arg, expects_response)
 
     @classmethod
     def __send(cls, code, version_table, arg, expects_response):
@@ -100,7 +100,7 @@ def _receive(self):
                 return False
 
             received_object, command_hash, request_id = self._serializer.deserialize_command(
-                payload, self.__version_table)
+                payload, self._version_table)
             if received_object == None and command_hash == None and request_id == None:
                 return True  # Happens if deserialize_command returns None, an error message is already displayed in that case
 

nanome/api/__init__.py

@@ -9,3 +9,4 @@
 from . import shapes
 from . import macro
 from . import user
+from . import interactions

nanome/api/integration/integration.py

@@ -15,6 +15,7 @@ def __init__(self):
         self.import_file = None
         self.export_smiles = None
         self.import_smiles = None
+        self.run_interactions = None
 
     def _call(self, name, request):
         callback = getattr(self, name, None)

nanome/api/integration/messages.py

@@ -198,6 +198,20 @@ def deserialize(self, version, context):
         return strings
 
 
+class RunInteractionsSerializer(TypeSerializer):
+    def version(self):
+        return 0
+
+    def name(self):
+        return "RunInteractions"
+
+    def serialize(self, version, value, context):
+        pass
+
+    def deserialize(self, version, context):
+        return
+
+
 class RemoveHydrogenSerializer(TypeSerializer):
     def __init__(self):
         self.array_serializer = ArrayField()
@@ -299,7 +313,8 @@ class IntegrationSerializer(TypeSerializer):
         Hashes.IntegrationHashes[IntegrationCommands.import_file]: ImportFileSerializer(),
         Hashes.IntegrationHashes[IntegrationCommands.generate_molecule_image]: GenerateMoleculeImageSerializer(),
         Hashes.IntegrationHashes[IntegrationCommands.export_smiles]: ExportSmilesSerializer(),
-        Hashes.IntegrationHashes[IntegrationCommands.import_smiles]: ImportSmilesSerializer()
+        Hashes.IntegrationHashes[IntegrationCommands.import_smiles]: ImportSmilesSerializer(),
+        Hashes.IntegrationHashes[IntegrationCommands.run_interactions]: RunInteractionsSerializer()
     }
 
     def version(self):

nanome/api/interactions/__init__.py

@@ -0,0 +1,19 @@
+from . import *
+from nanome._internal.enums import Commands, Messages
+from nanome.util import simple_callbacks
+from .interaction import Interaction  # noqa: F401
+from . import serializers, messages  # noqa: F401
+
+
+registered_commands = [
+    (Commands.create_interactions_result, messages.CreateInteractions(), simple_callbacks.simple_callback_arg_unpack),
+    (Commands.get_interactions_response, messages.GetInteractions(), simple_callbacks.simple_callback_arg),
+]
+
+
+registered_messages = [
+    (Messages.create_interactions, messages.CreateInteractions()),
+    (Messages.get_interactions, messages.GetInteractions()),
+    (Messages.delete_interactions, messages.DeleteInteractions()),
+    (Messages.interactions_calc_done, messages.InteractionsCalcDone()),
+]

nanome/api/interactions/interaction.py

@@ -0,0 +1,142 @@
+import nanome
+from nanome.util import enums
+from nanome._internal.network import PluginNetwork
+from nanome._internal.enums import Messages
+
+
+class Interaction(object):
+    """
+    | Class representing a chemical interaction.
+
+    :param kind: Enumerator representing the kind of interaction to create
+    :type kind: :class:`~nanome.util.enums.InteractionType`
+    :param atom1_idx: Array of integers representing the indices of atoms in group 1
+    :type atom1_idx: List[int]
+    :param atom2_idx: Array of integers representing the indices of atoms in group 2
+    :type atom2_idx: List[int]
+    :param atom1_conf: Optional conformation for all atoms in group 1
+    :type atom1_conf: int
+    :param atom2_conf: Optional conformation for all atoms in group 2
+    :type atom2_conf: int
+    """
+
+    def __init__(self, kind=None, atom1_idx_arr=None, atom2_idx_arr=None, atom1_conf=None, atom2_conf=None, visible=True):
+        self.index = -1
+        self.kind = kind
+        self.atom1_idx_arr = atom1_idx_arr
+        self.atom2_idx_arr = atom2_idx_arr
+        self.atom1_conformation = atom1_conf
+        self.atom2_conformation = atom2_conf
+        self.visible = visible
+
+    def upload(self, done_callback=None):
+        """
+        | Upload the interaction to the Nanome App
+        """
+        return self._upload(done_callback)
+
+    @classmethod
+    def upload_multiple(cls, interactions, done_callback=None):
+        """
+        | Upload multiple interactions to the Nanome App
+        """
+        return cls._upload_multiple(interactions, done_callback)
+
+    def destroy(self):
+        """
+        | Remove the interaction from the Nanome App and destroy it.
+        """
+        return self._destroy()
+
+    @classmethod
+    def destroy_multiple(cls, interactions):
+        """
+        | Remove multiple interactions from the Nanome App and destroy them.
+        """
+        return cls._destroy_multiple(interactions)
+
+    @classmethod
+    def get(cls, done_callback=None, complexes_idx=None, molecules_idx=None, chains_idx=None,
+            residues_idx=None, atom_idx=None, type_filter=None):
+        """
+        | Get interactions from Nanome App
+        | If no structure index is given, all interactions in workspace will be returned
+        | If any combination of indices is given, all interactions for these sturctures will be returned
+
+        :param done_callback: Callback called with the list of interactions received from Nanome
+        :type done_callback: Callable[List[:class:`~nanome.api.interaction`]]
+        :param ***_idx: Index or array of indices for a structure type
+        :type ***_idx: int or List[int]
+        :param type_filter: Filter to return only one type of interaction
+        :type type_filter: :class:`~nanome.util.enums.InteractionKind`
+        """
+        args = (
+            complexes_idx if isinstance(complexes_idx, list) else [complexes_idx] if isinstance(complexes_idx, int) else [],
+            molecules_idx if isinstance(molecules_idx, list) else [molecules_idx] if isinstance(molecules_idx, int) else [],
+            chains_idx if isinstance(chains_idx, list) else [chains_idx] if isinstance(chains_idx, int) else [],
+            residues_idx if isinstance(residues_idx, list) else [residues_idx] if isinstance(residues_idx, int) else [],
+            atom_idx if isinstance(atom_idx, list) else [atom_idx] if isinstance(atom_idx, int) else [],
+            type_filter if type_filter is not None else enums.InteractionKind.All
+        )
+        return cls._get_interactions(args, done_callback)
+
+    def _upload(self, done_callback=None):
+
+        def set_callback(line_index):
+            self.index = line_index
+            if done_callback is not None:
+                done_callback(line_index)
+
+        id = PluginNetwork._instance.send(Messages.create_interactions, [self], True)
+        result = nanome.PluginInstance._save_callback(id, set_callback if done_callback else None)
+        is_async_plugin = nanome.PluginInstance._instance.is_async
+        if done_callback is None and is_async_plugin:
+            result.real_set_result = result.set_result
+            result.set_result = lambda line_index: set_callback(line_index)
+            def done_callback(line_index): return result.real_set_result(line_index)
+        return result
+
+    @classmethod
+    def _upload_multiple(cls, interactions, done_callback=None):
+
+        def set_callback(indices):
+            if type(indices) is int:
+                indices = [indices]
+            for index, interaction in zip(indices, interactions):
+                interaction.index = index
+            if done_callback is not None:
+                done_callback(indices)
+
+        id = PluginNetwork._instance.send(Messages.create_interactions, interactions, True)
+        result = nanome.PluginInstance._save_callback(id, set_callback if done_callback else None)
+        if done_callback is None and nanome.PluginInstance._instance.is_async:
+            result.real_set_result = result.set_result
+            result.set_result = lambda indices: set_callback(indices)
+            def done_callback(indices): return result.real_set_result(indices)
+        return result
+
+    def _destroy(self):
+        PluginNetwork._instance.send(Messages.delete_interactions, [self.index], False)
+
+    @classmethod
+    def _destroy_multiple(cls, interactions):
+        indices = [x.index for x in interactions]
+        PluginNetwork._instance.send(Messages.delete_interactions, indices, False)
+
+    @classmethod
+    def _get_interactions(cls, args, done_callback):
+        def set_callback(interactions=None):
+            interactions = interactions or []
+            done_callback(interactions)
+
+        id = PluginNetwork._instance.send(Messages.get_interactions, args, True)
+        fut = nanome.PluginInstance._save_callback(id, set_callback if done_callback else None)
+        if done_callback is None and nanome.PluginInstance._instance.is_async:
+            fut.real_set_result = fut.set_result
+            fut.set_result = lambda interaction_list: set_callback(interaction_list)
+            def done_callback(interaction_lines): return fut.real_set_result(interaction_lines)
+        return fut
+
+    @classmethod
+    def signal_calculation_done(cls):
+        PluginNetwork._instance.send(Messages.interactions_calc_done, None, False)

nanome/api/interactions/messages.py

@@ -0,0 +1,76 @@
+import logging
+from nanome._internal import serializer_fields
+from . import serializers
+
+logger = logging.getLogger(__name__)
+
+
+class CreateInteractions(serializer_fields.TypeSerializer):
+    def __init__(self):
+        self._interaction = serializers.InteractionSerializer()
+        self._interaction_array = serializer_fields.ArrayField()
+        self._interaction_array.set_type(self._interaction)
+
+    def version(self):
+        return 1
+
+    def name(self):
+        return "CreateInteractions"
+
+    def serialize(self, version, value, context):
+        context.write_using_serializer(self._interaction_array, value)
+
+    def deserialize(self, version, context):
+        return context.read_long_array()
+
+
+class DeleteInteractions(serializer_fields.TypeSerializer):
+    def version(self):
+        return 1
+
+    def name(self):
+        return "DeleteInteractions"
+
+    def serialize(self, version, value, context):
+        context.write_long_array(value)
+
+    def deserialize(self, version, context):
+        raise NotImplementedError()
+
+
+class GetInteractions(serializer_fields.TypeSerializer):
+    def __init__(self):
+        self._interaction = serializers.InteractionSerializer()
+        self._interaction_array = serializer_fields.ArrayField()
+        self._interaction_array.set_type(self._interaction)
+
+    def version(self):
+        return 1
+
+    def name(self):
+        return "GetInteractions"
+
+    def serialize(self, version, value, context):
+        context.write_long_array(value[0])
+        context.write_long_array(value[1])
+        context.write_long_array(value[2])
+        context.write_long_array(value[3])
+        context.write_long_array(value[4])
+        context.write_byte(int(value[5]))
+
+    def deserialize(self, version, context):
+        return context.read_using_serializer(self._interaction_array)
+
+
+class InteractionsCalcDone(serializer_fields.TypeSerializer):
+    def version(self):
+        return 0
+
+    def name(self):
+        return "InteractionsCalcDone"
+
+    def serialize(self, version, value, context):
+        pass
+
+    def deserialize(self, version, context):
+        raise NotImplementedError()