Write readable output

pyproject.toml

@@ -13,6 +13,7 @@ rdkit = "^2023.3.3"
 pandas = "^2.1.4"
 pyarrow = "^14.0.1"
 scipy = "^1.11.4"
+jinja2 = "^3.1.2"
 
 [tool.poetry.group.dev.dependencies]
 rich = "^13.6.0"

src/deemian/chem/interaction_utility.py

@@ -7,9 +7,17 @@
 
 def generate_pair_info(query_result, s1_df, s2_df, conformation, interaction_type):
     pair_info_df = pd.DataFrame()
+
+    conf = f"conf_{conformation}"
     for i, s2_list in enumerate(query_result):
-        s1 = s1_df.iloc[[i]].reset_index()
-        s2 = s2_df.iloc[s2_list].reset_index()
+        columns = ["atom_id", "chain_id", "atom_symbol", "atom_name", "residue_number", "residue_name", conf]
+
+        s1 = s1_df.iloc[[i]].reset_index()[columns]
+        s1.rename(columns={conf: "coord"}, inplace=True)
+
+        s2 = s2_df.iloc[s2_list].reset_index()[columns]
+        s2.rename(columns={conf: "coord"}, inplace=True)
+
         s2["atom_id_1"] = s1.iloc[0].atom_id
         pair = s1.merge(s2, left_on="atom_id", right_on="atom_id_1", suffixes=("_s1", "_s2")).drop(
             columns=["atom_id_1"]
@@ -18,9 +26,7 @@ def generate_pair_info(query_result, s1_df, s2_df, conformation, interaction_typ
 
     pair_info_df.reset_index(drop=True, inplace=True)
 
-    conf_1 = f"conf_{conformation}_s1"
-    conf_2 = f"conf_{conformation}_s2"
-    pair_info_df["distance"] = (pair_info_df[conf_1] - pair_info_df[conf_2]).map(dist)
+    pair_info_df["distance"] = (pair_info_df["coord_s1"] - pair_info_df["coord_s2"]).map(dist)
     pair_info_df["conformation"] = conformation
     pair_info_df["interaction_type"] = interaction_type
 

src/deemian/chem/interactions.py

@@ -1,4 +1,4 @@
-from dataclasses import dataclass
+from dataclasses import dataclass, field
 
 import pandas as pd
 from rdkit.Chem import AllChem as Chem
@@ -14,8 +14,7 @@ class InteractionData:
     subject_1_df: pd.DataFrame
     subject_2_df: pd.DataFrame
     conformation: list
-    electrostatic_s1_as_cation: pd.DataFrame = None
-    electrostatic_s1_as_anion: pd.DataFrame = None
+    dataframe: pd.DataFrame = field(default_factory=lambda: pd.DataFrame())
 
     def calculate_electrostatic(self, positive: bool, negative: bool):
         cation_mode = "all_cation" if positive else "apparent_cation"
@@ -38,26 +37,27 @@ def calculate_electrostatic(self, positive: bool, negative: bool):
             conformation_column = "conf_" + str(conf_num)
 
             if (not cation_1_df.empty) and (not anion_2_df.empty):
-                print(cation_1_df.empty, anion_2_df.empty)
                 cation_1_tree = KDTree(cation_1_df[conformation_column].to_list())
                 anion_2_tree = KDTree(anion_2_df[conformation_column].to_list())
 
                 s1_as_cation = cation_1_tree.query_ball_tree(anion_2_tree, 4.5)
 
-                self.electrostatic_s1_as_cation = generate_pair_info(
+                pair_info_df = generate_pair_info(
                     s1_as_cation, cation_1_df, anion_2_df, conf_num, "electrostatic_cation"
                 )
-            else:
-                self.electrostatic_s1_as_cation = pd.DataFrame()
+
+                if not pair_info_df.empty:
+                    self.dataframe = pd.concat([self.dataframe, pair_info_df])
 
             if (not cation_2_df.empty) and (not anion_1_df.empty):
                 cation_2_tree = KDTree(cation_2_df[conformation_column].to_list())
                 anion_1_tree = KDTree(anion_1_df[conformation_column].to_list())
 
                 s1_as_anion = anion_1_tree.query_ball_tree(cation_2_tree, 4.5)
 
-                self.electrostatic_s1_as_anion = generate_pair_info(
+                pair_info_df = generate_pair_info(
                     s1_as_anion, anion_1_df, cation_2_df, conf_num, "electrostatic_anion"
                 )
-            else:
-                self.electrostatic_s1_as_anion = pd.DataFrame()
+
+                if not pair_info_df.empty:
+                    self.dataframe = pd.concat([self.dataframe, pair_info_df])

src/deemian/engine/builder.py

@@ -8,6 +8,7 @@
 from deemian.chem.reader import mol_to_dataframe
 from deemian.chem.selection import mol_dataframe_selection
 from deemian.chem.utility import dataframe_to_pdb_block
+from deemian.writer.readable import generate_report, write_readable
 
 
 @dataclass
@@ -29,6 +30,7 @@ class Measurement:
     ionizable: dict = field(default_factory=lambda: {"positive": False, "negative": False})
     interacting_subjects: dict = field(default_factory=lambda: {})
     conformation: list = field(default_factory=lambda: [])
+    calculation_results: dict = field(default_factory=lambda: {})
 
     def conformation_range(self, start, end):
         self.conformation = list(range(int(start), int(end) + 1))
@@ -46,7 +48,6 @@ class DeemianData:
     molecule: dict[str, Molecule] = field(default_factory=lambda: {})
     selection: dict[str, Selection] = field(default_factory=lambda: {})
     measurement: dict[str, Measurement] = field(default_factory=lambda: defaultdict(Measurement))
-    interaction_details: dict = field(default_factory=lambda: {})
     readable_output: dict = field(default_factory=lambda: {})
 
     def add_molecule(self, name):
@@ -82,8 +83,8 @@ def calculate_interactions(self, id):
             subject_1, subject_2 = measurement.interacting_subjects[pair]
             subject_1 = self.selection[subject_1]
             subject_2 = self.selection[subject_2]
-            subject_1_mol = self.molecule[subject_1.mol_parent]
-            subject_2_mol = self.molecule[subject_2.mol_parent]
+            subject_1_mol = self.molecule[subject_1.mol_parent].rdkit_mol
+            subject_2_mol = self.molecule[subject_2.mol_parent].rdkit_mol
             subject_1_df = subject_1.mol_dataframe
             subject_2_df = subject_2.mol_dataframe
             conformation = measurement.conformation
@@ -97,10 +98,13 @@ def calculate_interactions(self, id):
             if ("electrostatic" in interaction_type) or ("all" in interaction_type):
                 interaction_data.calculate_electrostatic(**measurement.ionizable)
 
-            self.interaction_details[pair] = interaction_data
+            measurement.calculation_results[pair] = interaction_data
 
-    def write_readable_output(self, out_file: str, presentation_id: str):
-        return (out_file, presentation_id)
+    def write_readable_output(self, presentation_id: str, out_file: str, form):
+        measurement = self.measurement[presentation_id]
+
+        report = generate_report(measurement, form)
+        write_readable(report, out_file)
 
     def write_deemian_data(self, out_file: str, presentation_id: str):
         return (out_file, presentation_id)

src/deemian/engine/director.py

@@ -45,8 +45,8 @@ def director(steps: Tree, data: DeemianData):
             presentation_id = instructions.pop(0).value
 
             for inst in instructions:
-                if inst.type == "readable_output":
-                    data.write_readable_output(inst.out_file, presentation_id)
+                if inst.type == "interaction_output":
+                    data.write_readable_output(presentation_id, inst.out_file, inst.format)
 
                 elif inst.type == "deemian_data":
                     data.write_deemian_data(inst.out_file, presentation_id)

src/deemian/engine/grammar.lark

@@ -16,8 +16,10 @@ measurement_instruction: "interactions" INTERACTION("," INTERACTION)*
                        | "conformation" INTEGER("," INTEGER)*                             -> conformation
                        | "conformation" INTEGER "to" INTEGER                              -> conformation_range
 
-presentation_instruction: RESULTS("," RESULTS)* FILE_NAME -> readable_output
-                        | "deemiandata" FILE_NAME         -> deemian_data
+presentation_instruction: "interactions" INTERACTION_FORMAT? FILE_NAME -> interaction_output
+                        | "IPA" FILE_NAME                             -> ipa_output
+                        | "bitstring" FILE_NAME                       -> bitstring_output
+                        | "deemiandata" FILE_NAME                     -> deemian_data
 
 combine_selection: LOGIC~1..2 (keyvalue | MACRO)
 selection: keyvalue | MACRO
@@ -32,8 +34,13 @@ LOGIC: ("AND"|"and"|"OR"|"or"|"NOT"|"not")
 BOOLEAN: ("TRUE"|"true"|"FALSE"|"false")
 INTERACTION: ("nonpolar"|"electrostatic"|"hydrogen_bond"|"pi"|"all")
 PREPOSITION: ("ON"|"on"|"IN"|"in"|"BETWEEN"|"between"|"AND"|"and")
-RESULTS: ("interactions"|"IPA"|"bitstring")
 CHARGE: ("positive"|"negative")
+INTERACTION_FORMAT.1: ("detailed_conf_first"
+                  | "detailed_type_first"
+                  | "clustered_conf_first"
+                  | "clustered_type_first"
+                  | "summarized_conf_first"
+                  | "summarized_type_first")
 FILE_NAME: /[0-9a-zA-Z_.\-]+/
 IDENTIFIER: /[0-9a-zA-Z_.\-]+/
 INTEGER: /[0-9]+/