| |
|
|
| import numpy as np |
| import logging |
|
|
| class MolNode: |
| def __init__(self, mol, init_value, parent=None, is_known=False, |
| zero_known_value=True): |
| self.mol = mol |
| self.pred_value = init_value |
| self.value = init_value |
| self.succ_value = np.inf |
| self.parent = parent |
|
|
| self.id = -1 |
| if self.parent is None: |
| self.depth = 0 |
| else: |
| self.depth = self.parent.depth |
|
|
| self.is_known = is_known |
| self.children = [] |
| self.succ = is_known |
| self.open = True |
| if is_known: |
| self.open = False |
| if zero_known_value: |
| self.value = 0 |
| self.succ_value = self.value |
|
|
| if parent is not None: |
| parent.children.append(self) |
|
|
| def v_self(self): |
| """ |
| :return: V_self(self | subtree) |
| """ |
| return self.value |
|
|
| def v_target(self): |
| """ |
| :return: V_target(self | whole tree) |
| """ |
| if self.parent is None: |
| return self.value |
| else: |
| return self.parent.v_target() |
|
|
| def init_values(self, no_child=False): |
| assert self.open and (no_child or self.children) |
|
|
| new_value = np.inf |
| self.succ = False |
| for reaction in self.children: |
| new_value = np.min((new_value, reaction.v_self())) |
| self.succ |= reaction.succ |
|
|
| v_delta = new_value - self.value |
| self.value = new_value |
|
|
| if self.succ: |
| for reaction in self.children: |
| self.succ_value = np.min((self.succ_value, |
| reaction.succ_value)) |
|
|
| self.open = False |
|
|
| return v_delta |
|
|
| def backup(self, succ): |
| assert not self.is_known |
|
|
| new_value = np.inf |
| for reaction in self.children: |
| new_value = np.min((new_value, reaction.v_self())) |
| new_succ = self.succ | succ |
| updated = (self.value != new_value) or (self.succ != new_succ) |
|
|
| new_succ_value = np.inf |
| if new_succ: |
| for reaction in self.children: |
| new_succ_value = np.min((new_succ_value, reaction.succ_value)) |
| updated = updated or (self.succ_value != new_succ_value) |
|
|
| v_delta = new_value - self.value |
| self.value = new_value |
| self.succ = new_succ |
| self.succ_value = new_succ_value |
|
|
| if updated and self.parent: |
| return self.parent.backup(v_delta, from_mol=self.mol) |
|
|
| def serialize(self): |
| text = '%d | %s' % (self.id, self.mol) |
| return text |
|
|
| def get_ancestors(self): |
| if self.parent is None: |
| return {self.mol} |
|
|
| ancestors = self.parent.parent.get_ancestors() |
| ancestors.add(self.mol) |
| return ancestors |
