print the hierarchy of a compound (#1097)

* replaced bondgraph with networkx

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* misc fix for docs

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* use more particles in residue map testing to ensure actually faster

* reduced number of children and grandchildren in test_nested_compound

* commented out silica_interface test

* added in print hierarchy functionality

* changed duplicate checking to also look at names of child compoudns and names of the particles contained by the given compound

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* added more tests for print hierarchy

* commented out test silica interface test

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* small edits to tests

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* added in test for missed lines

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* Update mbuild/compound.py

marking argument as optional

Co-authored-by: Co Quach <43968221+daico007@users.noreply.github.com>

* Update mbuild/compound.py

marking argument as optional

Co-authored-by: Co Quach <43968221+daico007@users.noreply.github.com>

* Update mbuild/compound.py

marking argument as optional

Co-authored-by: Co Quach <43968221+daico007@users.noreply.github.com>

* addressed PR comments

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* addressed minor docs formatting

* added in treelib to environment-docs.yml file

* tried to fix readthedocs issue unrelated to these changes

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---------

Co-authored-by: Christopher Iacovella <cri@MB22.local>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Co Quach <43968221+daico007@users.noreply.github.com>
Co-authored-by: Co Quach <daico007@gmail.com>
Co-authored-by: Christopher Iacovella <cri@MB22.hsd1.or.comcast.net>

Author: 5 people

docs/environment-docs.yml

@@ -15,6 +15,7 @@ dependencies:
   - ele
   - sphinx_rtd_theme
   - widgetsnbextension
+  - treelib
   - pip:
     - sphinxcontrib-svg2pdfconverter[CairoSVG]
     - cairosvg

environment-dev-win.yml

@@ -28,3 +28,4 @@ dependencies:
   - python<3.10
   - rdkit>=2021
   - scipy
+  - treelib

environment-dev.yml

@@ -30,3 +30,4 @@ dependencies:
   - python<3.10
   - rdkit>=2021
   - scipy
+  - treelib

environment.yml

@@ -10,3 +10,4 @@ dependencies:
   - python<3.10
   - rdkit>=2021
   - scipy
+  - treelib

mbuild/compound.py

@@ -15,6 +15,7 @@
 import numpy as np
 from ele.element import Element, element_from_name, element_from_symbol
 from ele.exceptions import ElementError
+from treelib import Tree
 
 from mbuild import conversion
 from mbuild.bond_graph import BondGraph
@@ -278,6 +279,156 @@ def _contains_only_ports(self):
                 return False
         return True
 
+    def print_hierarchy(self, print_full=False, index=None, show_tree=True):
+        """Print the hierarchy of the Compound.
+
+        Parameters
+        ----------
+        print_full: bool, optional, default=False
+            The full hierarchy will be printed, rather than condensing
+            compounds with identical topologies.
+            Topologies are considered identical if they have the same name,
+            contain the number and names of children,
+            contain the same number and names of particles,
+            and the same number of bonds.
+        index: int, optional, default=None
+            Print the branch of the first level of the hiearchy
+            corresponding to the value specified by index.
+            This only applies when print_full is True.
+        show_tree: bool, optional, default=True
+            If False, do not print the tree to the screen.
+
+        Returns
+        -------
+        tree, treelib.tree.Tree, hierarchy of the compound as a tree
+
+        """
+        tree = Tree()
+
+        # loop through the hierarchy saving the data to an array hh
+        if print_full:
+            hh = [h for h in self._get_hierarchy()]
+        else:
+            hh = [h for h in self._get_hierarchy_nodup()]
+
+        # if our compound does not have any children we need to call n_direct_bonds instead of n_bonds
+        if len(self.children) == 0:
+            n_bonds = self.n_direct_bonds
+        else:
+            n_bonds = self.n_bonds
+
+        # add the top level compound to create the top level of the tree
+        # note that node identifiers passed as the second argument
+        # correspond to the compound id
+        tree.create_node(
+            f"{self.name}, {self.n_particles} particles, {n_bonds} bonds, {len(self.children)} children",
+            f"{id(self)}",
+        )
+
+        # if index is specified, ensure we are not selecting an index out of range
+        if not index is None:
+            if index >= len(self.children):
+                raise MBuildError(
+                    f"Index {index} out of range. The number of first level nodes in the tree is {len(self.children)}."
+                )
+
+        count = -1
+
+        for h in hh:
+            if len(h["comp"].children) == 0:
+                n_bonds = h["comp"].n_direct_bonds
+            else:
+                n_bonds = h["comp"].n_bonds
+            if h["level"] == 0:
+                count = count + 1
+            if print_full:
+                if index is None:
+                    tree.create_node(
+                        f"[{h['comp'].name}]: {h['comp'].n_particles} particles, {n_bonds} bonds, {len(h['comp'].children)} children",
+                        f"{h['comp_id']}",
+                        f"{h['parent_id']}",
+                    )
+                elif count == index:
+                    tree.create_node(
+                        f"[{h['comp'].name}]: {h['comp'].n_particles} particles, {n_bonds} bonds, {len(h['comp'].children)} children",
+                        f"{h['comp_id']}",
+                        f"{h['parent_id']}",
+                    )
+            else:
+                tree.create_node(
+                    f"[{h['comp'].name} x {h['n_dup']}], {h['comp'].n_particles} particles, {n_bonds} bonds, {len(h['comp'].children)} children",
+                    f"{h['comp_id']}",
+                    f"{h['parent_id']}",
+                )
+        if show_tree:
+            tree.show()
+        return tree
+
+    def _get_hierarchy(self, level=0):
+        """Return an array of dictionaries corresponding to hierarchy of the compound, recursively."""
+        if not self.children:
+            return
+        for child in self.children:
+            yield {
+                "level": level,
+                "parent_id": id(self),
+                "comp_id": id(child),
+                "comp": child,
+            }
+            for subchild in child._get_hierarchy(level + 1):
+                yield subchild
+
+    def _get_hierarchy_nodup(self, level=0):
+        """Return an array of dictionaries corresponding to hierarchy of the compound, recursively.
+
+        This routine will identify any duplicate compounds at a given level, including the number of
+        duplicates for each compound. Compounds are considered to be identical if the name,
+        number of children, and number of particles are the same at the same level.
+        """
+        if not self.children:
+            return
+
+        duplicates = {}
+        for child in self.children:
+            part_string = "".join([part.name for part in child.particles()])
+            child_string = "".join([child.name for child in child.children])
+
+            if len(child.children) == 0:
+                n_bonds = child.n_direct_bonds
+            else:
+                n_bonds = child.n_bonds
+
+            identifier = f"{child.name}_{len(child.children)}_{child_string}_{child.n_particles}_{part_string}_{n_bonds}"
+
+            if not identifier in duplicates:
+                duplicates[identifier] = [1, True]
+            else:
+                duplicates[identifier][0] += 1
+
+        for child in self.children:
+            part_string = "".join([part.name for part in child.particles()])
+            child_string = "".join([child.name for child in child.children])
+
+            if len(child.children) == 0:
+                n_bonds = child.n_direct_bonds
+            else:
+                n_bonds = child.n_bonds
+
+            identifier = f"{child.name}_{len(child.children)}_{child_string}_{child.n_particles}_{part_string}_{n_bonds}"
+
+            if duplicates[identifier][1]:
+                yield {
+                    "level": level,
+                    "parent_id": id(self),
+                    "comp_id": id(child),
+                    "comp": child,
+                    "n_dup": duplicates[identifier][0],
+                }
+
+                for subchild in child._get_hierarchy_nodup(level + 1):
+                    yield subchild
+                duplicates[identifier][1] = False
+
     def ancestors(self):
         """Generate all ancestors of the Compound recursively.
 

mbuild/tests/test_compound.py

@@ -138,6 +138,137 @@ def test_direct_bonds_cloning(self, ethane):
         for p1, p2 in zip(ethane.particles(), ethane_clone.particles()):
             assert p1.n_direct_bonds == p2.n_direct_bonds
 
+    def test_hierarchy(self, ethane):
+        # first check the hierarchy returned where we don't print duplicates
+        ethane_hierarchy = ethane._get_hierarchy_nodup()
+        eh = [t for t in ethane_hierarchy]
+        assert len(eh) == 3
+        assert eh[0]["level"] == 0
+        assert eh[0]["parent_id"] == id(ethane)
+        assert eh[0]["comp_id"] == id(ethane.children[0])
+        assert eh[0]["comp"] == ethane.children[0]
+
+        assert eh[0]["n_dup"] == 2
+        assert eh[1]["level"] == 1
+        assert eh[1]["parent_id"] == id(ethane.children[0])
+        assert eh[1]["comp_id"] == id(ethane.children[0].children[0])
+        assert eh[1]["comp"] == ethane.children[0].children[0]
+        assert eh[1]["n_dup"] == 1
+
+        assert eh[2]["level"] == 1
+        assert eh[2]["parent_id"] == id(ethane.children[0])
+        assert eh[2]["comp_id"] == id(ethane.children[0].children[1])
+        assert eh[2]["comp"] == ethane.children[0].children[1]
+        assert eh[2]["n_dup"] == 3
+
+        # now check the hierarchy returned with duplicates
+        ethane_hierarchy_full = ethane._get_hierarchy()
+        ehf = [t for t in ethane_hierarchy_full]
+        assert ehf[0]["level"] == 0
+        assert ehf[1]["level"] == 1
+        assert ehf[2]["level"] == 1
+        assert ehf[3]["level"] == 1
+        assert ehf[4]["level"] == 1
+        assert ehf[5]["level"] == 0
+        assert ehf[6]["level"] == 1
+        assert ehf[7]["level"] == 1
+        assert ehf[8]["level"] == 1
+        assert ehf[9]["level"] == 1
+
+        assert len(ehf) == 10
+        assert ehf[0]["parent_id"] == id(ethane)
+        assert ehf[0]["comp_id"] == id(ethane.children[0])
+        assert ehf[0]["comp"] == ethane.children[0]
+        assert ehf[1]["parent_id"] == id(ethane.children[0])
+        assert ehf[1]["comp_id"] == id(ethane.children[0].children[0])
+        assert ehf[1]["comp"] == ethane.children[0].children[0]
+        assert ehf[2]["parent_id"] == id(ethane.children[0])
+        assert ehf[2]["comp_id"] == id(ethane.children[0].children[1])
+        assert ehf[2]["comp"] == ethane.children[0].children[1]
+        assert ehf[3]["parent_id"] == id(ethane.children[0])
+        assert ehf[3]["comp_id"] == id(ethane.children[0].children[2])
+        assert ehf[3]["comp"] == ethane.children[0].children[2]
+        assert ehf[4]["parent_id"] == id(ethane.children[0])
+        assert ehf[4]["comp_id"] == id(ethane.children[0].children[3])
+        assert ehf[4]["comp"] == ethane.children[0].children[3]
+        assert ehf[5]["parent_id"] == id(ethane)
+        assert ehf[5]["comp_id"] == id(ethane.children[1])
+        assert ehf[5]["comp"] == ethane.children[1]
+        assert ehf[6]["parent_id"] == id(ethane.children[1])
+        assert ehf[6]["comp_id"] == id(ethane.children[1].children[0])
+        assert ehf[6]["comp"] == ethane.children[1].children[0]
+        assert ehf[7]["parent_id"] == id(ethane.children[1])
+        assert ehf[7]["comp_id"] == id(ethane.children[1].children[1])
+        assert ehf[7]["comp"] == ethane.children[1].children[1]
+        assert ehf[8]["parent_id"] == id(ethane.children[1])
+        assert ehf[8]["comp_id"] == id(ethane.children[1].children[2])
+        assert ehf[8]["comp"] == ethane.children[1].children[2]
+        assert ehf[9]["parent_id"] == id(ethane.children[1])
+        assert ehf[9]["comp_id"] == id(ethane.children[1].children[3])
+        assert ehf[9]["comp"] == ethane.children[1].children[3]
+
+        # examine the tree output from print_hierarchy
+        ethane_tree = ethane.print_hierarchy()
+        assert ethane_tree.depth() == 2
+        tree_json = ethane_tree.to_json(with_data=False)
+        assert (
+            tree_json
+            == '{"Ethane, 8 particles, 7 bonds, 2 children": {"children": [{"[CH3 x 2], 4 particles, 3 bonds, 4 children": {"children": ["[C x 1], 1 particles, 4 bonds, 0 children", "[H x 3], 1 particles, 1 bonds, 0 children"]}}]}}'
+        )
+
+        ethane_tree_full = ethane.print_hierarchy(print_full=True)
+        assert ethane_tree_full.depth() == 2
+        tree_json_full = ethane_tree_full.to_json(with_data=False)
+        assert (
+            tree_json_full
+            == '{"Ethane, 8 particles, 7 bonds, 2 children": {"children": [{"[CH3]: 4 particles, 3 bonds, 4 children": {"children": ["[C]: 1 particles, 4 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children"]}}, {"[CH3]: 4 particles, 3 bonds, 4 children": {"children": ["[C]: 1 particles, 4 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children"]}}]}}'
+        )
+
+        ethane_tree_full_index = ethane.print_hierarchy(
+            print_full=True, index=0
+        )
+        assert ethane_tree_full_index.depth() == 2
+        tree_json_full_index = ethane_tree_full_index.to_json(with_data=False)
+        assert (
+            tree_json_full_index
+            == '{"Ethane, 8 particles, 7 bonds, 2 children": {"children": [{"[CH3]: 4 particles, 3 bonds, 4 children": {"children": ["[C]: 1 particles, 4 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children", "[H]: 1 particles, 1 bonds, 0 children"]}}]}}'
+        )
+
+        system = mb.Compound()
+        system.add(mb.clone(ethane))
+        system.add(mb.clone(ethane))
+
+        system_hierarchy = system._get_hierarchy_nodup()
+
+        sh_array = [t for t in system_hierarchy]
+        assert len(sh_array) == 4
+
+        # let us change the name to ensure that it doens't see it as a duplicate
+        system.children[0].name = "Ethane_new_name"
+        system_hierarchy = system._get_hierarchy_nodup()
+
+        sh_array = [t for t in system_hierarchy]
+        assert len(sh_array) == 8
+
+        # make sure we throw an error if we try to index out of range
+        with pytest.raises(MBuildError):
+            system.print_hierarchy(print_full=True, index=10)
+        temp_particle = mb.Compound(name="C", element="C")
+        temp_tree = temp_particle.print_hierarchy()
+        assert temp_tree.depth() == 0
+
+    def test_show_hierarchy(self, capsys):
+        # test that the output written to the screen is correct
+        temp_particle = mb.Compound(name="C", element="C")
+        temp_particle.print_hierarchy()
+
+        captured = capsys.readouterr()
+        assert captured.out.strip() == "C, 1 particles, 0 bonds, 0 children"
+
+        temp_particle.print_hierarchy(show_tree=False)
+        captured = capsys.readouterr()
+        assert captured.out.strip() == ""
+
     def test_load_protein(self):
         # Testing the loading function with complicated protein,
         # The protein file is taken from RCSB protein data bank