Update core.py

src/xtal2txt/core.py

@@ -229,126 +229,8 @@ def get_robocrys_rep(self):
         condensed_structure = condenser.condense_structure(self.structure)
         return describer.describe(condensed_structure)
 
-
-    def get_space_group(self):
-        """
-        Getting the space group symbol and number of the crystal structure.
-
-        Returns: 
-            symbol: str
-                Symbol of the space group.
-            number: int
-                The integer number between 0 and 230 for the specified crystal structure.
-        """
-
-        symbol = self.structure.get_space_group_info()[0]
-        number = self.structure.get_space_group_info()[1]
-
-        return symbol, number
-
-
-    def get_wyckoff_positions(self):
-        """
-        Getting wyckoff positions of the elements in the unit cell as the combination of...
-        number and letter.
-
-        Returns: 
-            ouput: str
-                A multi-line string that contain elements of the unit cell along with their...
-                wyckoff position in each line.
-                Hint: At the end of the string, there is an additional newline character.
-        """
-
-        spacegroup_analyzer = SpacegroupAnalyzer(self.structure)
-        wyckoff_sites = spacegroup_analyzer.get_symmetry_dataset()
-        element_symbols = [site.specie.element.symbol for site in self.structure.sites]
-
-        data = []
-
-        for i in range(len(wyckoff_sites["wyckoffs"])):
-            sub_data = element_symbols[i], wyckoff_sites["wyckoffs"][i], wyckoff_sites["equivalent_atoms"][i]
-            data.append(sub_data)
-
-        a = dict(Counter(data))
-
-        output = ""
-        for i, j in a.items():
-            output += str(i[0]) + " " +  str(j) + str(i[1]) + "\n"
-
-        return output
-
     def get_wycryst():
-        """
-        Obtaining the wyckoff representation for crystal structures that include:
-            chemcial formula
-            space group number
-            elements of the unit cell with their wyckoff positions.
-
-        Returns:
-            output: str
-                A multi-line string, which contain mentioned properties of the crystal...
-                structure in each separate line.
-        """
-        output = ""
-        chemical_formula = self.structure.composition.formula
-        output += chemical_formula
-        output += "\n" + str(self.get_space_group()[1])
-        output += "\n" + self.get_wyckoff_positions()
-
-        return output
-
-    def wyckoff_decoder(self): 
-        """
-        Generating a pymatgen object from the output of the get_wyckoff_rep() method by using...
-        pyxtal package. In this method, all data are extracted from the multi-line string of the...
-        mentioned method.
-        In pyxtal package, a 3D crystal is produced by specifying the dimensions, elements,...
-        composition of elements, space group, and sites as wyckoff positions of the elements.
-
-        Returns: 
-            pmg_struc: pymatgen.core.structure.Structure
-        """
-
-        # Always dimensions is 3.
-        dimensions = 3
-
-        a, b, c, alpha, beta, gamma = self.get_parameters()
-
-        wyckoff_str = self.get_wyckoff_rep()
-        entities = wyckoff_str.split("\n")[:-1]
-        elements = entities[0]
-        spg = int(entities[1])
-        wyckoff_sites = entities[2:]
-        elements = elements.split(" ")
-
-        atoms = []
-        composition = []
-        for el in elements:
-            atom = el.rstrip('0123456789')
-            number = el[len(atom):]
-            atoms.append(atom)
-            composition.append(int(number))
-
-        sites = []
-        for atom in atoms:
-            sub_site = []
-            for site in wyckoff_sites:
-                if atom in site:
-                    sub_site.append(site.split()[1])
-
-            sites.append(sub_site)
-
-        xtal_struc = pyxtal()
-        xtal_struc.from_random(dimensions,
-                            spg,
-                            atoms,
-                            composition,
-                            sites=sites,
-                            )
-
-        pmg_struc = xtal_struc.to_pymatgen()
-
-        return pmg_struc
+        pass
 
     def get_all_text_reps():
         pass