inputs.py

# coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

"""
This module defines classes for reading/manipulating/writing the main sections
of FEFF input file(feff.inp), namely HEADER, ATOMS, POTENTIAL and the program
control tags.

XANES and EXAFS input files, are available, for non-spin case at this time.
"""

import re
import warnings
from operator import itemgetter

import numpy as np
from monty.io import zopen
from monty.json import MSONable
from tabulate import tabulate

from pymatgen.core.periodic_table import Element
from pymatgen.core.lattice import Lattice
from pymatgen.core.structure import Molecule, Structure
from pymatgen.io.cif import CifParser
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
from pymatgen.util.io_utils import clean_lines
from pymatgen.util.string import str_delimited

__author__ = "Alan Dozier, Kiran Mathew"
__credits__ = "Anubhav Jain, Shyue Ping Ong"
__copyright__ = "Copyright 2011, The Materials Project"
__version__ = "1.0.3"
__maintainer__ = "Alan Dozier"
__email__ = "adozier@uky.edu"
__status__ = "Beta"
__date__ = "April 7, 2013"

# **Non-exhaustive** list of valid Feff.inp tags
VALID_FEFF_TAGS = (
    "CONTROL",
    "PRINT",
    "ATOMS",
    "POTENTIALS",
    "RECIPROCAL",
    "REAL",
    "MARKER",
    "LATTICE",
    "TITLE",
    "RMULTIPLIER",
    "SGROUP",
    "COORDINATES",
    "EQUIVALENCE",
    "CIF",
    "CGRID",
    "CFAVERAGE",
    "OVERLAP",
    "EXAFS",
    "XANES",
    "ELNES",
    "EXELFS",
    "LDOS",
    "ELLIPTICITY",
    "MULTIPOLE",
    "POLARIZATION",
    "RHOZZP",
    "DANES",
    "FPRIME",
    "NRIXS",
    "XES",
    "XNCD",
    "XMCD",
    "XNCDCONTROL",
    "END",
    "KMESH",
    "PRINT",
    "EGRID",
    "DIMS",
    "AFOLP",
    "EDGE",
    "COMPTON",
    "DANES",
    "FPRIME" "MDFF",
    "HOLE",
    "COREHOLE",
    "S02",
    "CHBROAD",
    "EXCHANGE",
    "FOLP",
    "NOHOLE",
    "RGRID",
    "SCF",
    "UNFREEZEF",
    "CHSHIFT",
    "DEBYE",
    "INTERSTITIAL",
    "CHWIDTH",
    "EGAP",
    "EPS0",
    "EXTPOT",
    "ION",
    "JUMPRM",
    "EXPOT",
    "SPIN",
    "LJMAX",
    "LDEC",
    "MPSE",
    "PLASMON",
    "RPHASES",
    "RSIGMA",
    "PMBSE",
    "TDLDA",
    "FMS",
    "DEBYA",
    "OPCONS",
    "PREP",
    "RESTART",
    "SCREEN",
    "SETE",
    "STRFACTORS",
    "BANDSTRUCTURE",
    "RPATH",
    "NLEG",
    "PCRITERIA",
    "SYMMETRY",
    "SS",
    "CRITERIA",
    "IORDER",
    "NSTAR",
    "ABSOLUTE",
    "CORRECTIONS",
    "SIG2",
    "SIG3",
    "MBCONV",
    "SFCONV",
    "RCONV",
    "SELF",
    "SFSE",
    "MAGIC",
    "TARGET",
    "STRFAC",
)


class Header(MSONable):
    """
    Creates Header for the FEFF input file.

    Has the following format::

        * This feff.inp file generated by pymatgen, www.materialsproject.org
        TITLE comment:
        TITLE Source: CoO19128.cif
        TITLE Structure Summary: (Co2 O2)
        TITLE Reduced formula: CoO
        TITLE space group: P1,   space number: 1
        TITLE abc: 3.297078 3.297078 5.254213
        TITLE angles: 90.0 90.0 120.0
        TITLE sites: 4
        * 1 Co     0.666666     0.333332     0.496324
        * 2 Co     0.333333     0.666667     0.996324
        * 3 O     0.666666     0.333332     0.878676
        * 4 O     0.333333     0.666667     0.378675
    """

    def __init__(self, struct, source="", comment=""):
        """
        Args:
            struct: Structure object, See pymatgen.core.structure.Structure.
            source: User supplied identifier, i.e. for Materials Project this
                would be the material ID number
            comment: Comment for first header line
        """
        if struct.is_ordered:
            self.struct = struct
            self.source = source
            sym = SpacegroupAnalyzer(struct)
            data = sym.get_symmetry_dataset()
            self.space_number = data["number"]
            self.space_group = data["international"]
            self.comment = comment or "None given"
        else:
            raise ValueError("Structure with partial occupancies cannot be " "converted into atomic coordinates!")

    @staticmethod
    def from_cif_file(cif_file, source="", comment=""):
        """
        Static method to create Header object from cif_file

        Args:
            cif_file: cif_file path and name
            source: User supplied identifier, i.e. for Materials Project this
                would be the material ID number
            comment: User comment that goes in header

        Returns:
            Header Object
        """
        r = CifParser(cif_file)
        structure = r.get_structures()[0]
        return Header(structure, source, comment)

    @property
    def structure_symmetry(self):
        """
        Returns space number and space group

        Returns:
            Space number and space group list
        """
        return self.space_group, self.space_number

    @property
    def formula(self):
        """
        Formula of structure
        """
        return self.struct.composition.formula

    @staticmethod
    def from_file(filename):
        """
        Returns Header object from file
        """
        hs = Header.header_string_from_file(filename)
        return Header.from_string(hs)

    @staticmethod
    def header_string_from_file(filename="feff.inp"):
        """
        Reads Header string from either a HEADER file or feff.inp file
        Will also read a header from a non-pymatgen generated feff.inp file

        Args:
            filename: File name containing the Header data.

        Returns:
            Reads header string.
        """
        with zopen(filename, "r") as fobject:
            f = fobject.readlines()
            feff_header_str = []
            ln = 0

            # Checks to see if generated by pymatgen
            try:
                feffpmg = f[0].find("pymatgen")
                if feffpmg == -1:
                    feffpmg = False
            except IndexError:
                feffpmg = False

            # Reads pymatgen generated header or feff.inp file
            if feffpmg:
                nsites = int(f[8].split()[2])
                for line in f:
                    ln += 1
                    if ln <= nsites + 9:
                        feff_header_str.append(line)
            else:
                # Reads header from header from feff.inp file from unknown
                # source
                end = 0
                for line in f:
                    if (line[0] == "*" or line[0] == "T") and end == 0:
                        feff_header_str.append(line.replace("\r", ""))
                    else:
                        end = 1

        return "".join(feff_header_str)

    @staticmethod
    def from_string(header_str):
        """
        Reads Header string and returns Header object if header was
        generated by pymatgen.
        Note: Checks to see if generated by pymatgen, if not it is impossible
            to generate structure object so it is not possible to generate
            header object and routine ends

        Args:
            header_str: pymatgen generated feff.inp header

        Returns:
            Structure object.
        """
        lines = tuple(clean_lines(header_str.split("\n"), False))
        comment1 = lines[0]
        feffpmg = comment1.find("pymatgen")
        if feffpmg == -1:
            feffpmg = False
        if feffpmg:
            comment2 = " ".join(lines[1].split()[2:])

            source = " ".join(lines[2].split()[2:])
            basis_vec = lines[6].split(":")[-1].split()
            # a, b, c
            a = float(basis_vec[0])
            b = float(basis_vec[1])
            c = float(basis_vec[2])
            lengths = [a, b, c]
            # alpha, beta, gamma
            basis_ang = lines[7].split(":")[-1].split()
            alpha = float(basis_ang[0])
            beta = float(basis_ang[1])
            gamma = float(basis_ang[2])
            angles = [alpha, beta, gamma]

            lattice = Lattice.from_parameters(*lengths, *angles)

            natoms = int(lines[8].split(":")[-1].split()[0])

            atomic_symbols = []
            for i in range(9, 9 + natoms):
                atomic_symbols.append(lines[i].split()[2])

            # read the atomic coordinates
            coords = []
            for i in range(natoms):
                toks = lines[i + 9].split()
                coords.append([float(s) for s in toks[3:]])

            struct = Structure(lattice, atomic_symbols, coords, False, False, False)

            h = Header(struct, source, comment2)

            return h

        raise ValueError("Header not generated by pymatgen, cannot return header object")

    def __str__(self):
        """
        String representation of Header.
        """

        def to_s(x):
            return "%0.6f" % x

        output = [
            "* This FEFF.inp file generated by pymatgen",
            "".join(["TITLE comment: ", self.comment]),
            "".join(["TITLE Source:  ", self.source]),
            "TITLE Structure Summary:  {}".format(self.struct.composition.formula),
            "TITLE Reduced formula:  {}".format(self.struct.composition.reduced_formula),
            "TITLE space group: ({}), space number:  ({})".format(self.space_group, self.space_number),
            "TITLE abc:{}".format(" ".join([to_s(i).rjust(10) for i in self.struct.lattice.abc])),
            "TITLE angles:{}".format(" ".join([to_s(i).rjust(10) for i in self.struct.lattice.angles])),
            "TITLE sites: {}".format(self.struct.num_sites),
        ]
        for i, site in enumerate(self.struct):
            output.append(
                " ".join(
                    [
                        "*",
                        str(i + 1),
                        site.species_string,
                        " ".join([to_s(j).rjust(12) for j in site.frac_coords]),
                    ]
                )
            )
        return "\n".join(output)

    def write_file(self, filename="HEADER"):
        """
        Writes Header into filename on disk.

        Args:
            filename: Filename and path for file to be written to disk
        """
        with open(filename, "w") as f:
            f.write(str(self) + "\n")


class Atoms(MSONable):
    """
    Atomic cluster centered around the absorbing atom.
    """

    def __init__(self, struct, absorbing_atom, radius):
        """
        Args:
            struct (Structure): input structure
            absorbing_atom (str/int): Symbol for absorbing atom or site index
            radius (float): radius of the atom cluster in Angstroms.
        """
        if struct.is_ordered:
            self.struct = struct
            self.pot_dict = get_atom_map(struct)
        else:
            raise ValueError("Structure with partial occupancies cannot be " "converted into atomic coordinates!")

        self.absorbing_atom, self.center_index = get_absorbing_atom_symbol_index(absorbing_atom, struct)
        self.radius = radius
        self._cluster = self._set_cluster()

    def _set_cluster(self):
        """
        Compute and set the cluster of atoms as a Molecule object. The siteato
        coordinates are translated such that the absorbing atom(aka central
        atom) is at the origin.

        Returns:
            Molecule
        """
        center = self.struct[self.center_index].coords
        sphere = self.struct.get_neighbors(self.struct[self.center_index], self.radius)

        symbols = [self.absorbing_atom]
        coords = [[0, 0, 0]]
        for i, site_dist in enumerate(sphere):
            site_symbol = re.sub(r"[^aA-zZ]+", "", site_dist[0].species_string)
            symbols.append(site_symbol)
            coords.append(site_dist[0].coords - center)
        return Molecule(symbols, coords)

    @property
    def cluster(self):
        """
        Returns the atomic cluster as a Molecule object.
        """
        return self._cluster

    @staticmethod
    def atoms_string_from_file(filename):
        """
        Reads atomic shells from file such as feff.inp or ATOMS file
        The lines are arranged as follows:

        x y z   ipot    Atom Symbol   Distance   Number

        with distance being the shell radius and ipot an integer identifying
        the potential used.

        Args:
            filename: File name containing atomic coord data.

        Returns:
            Atoms string.
        """
        with zopen(filename, "rt") as fobject:
            f = fobject.readlines()
            coords = 0
            atoms_str = []

            for line in f:
                if coords == 0:
                    find_atoms = line.find("ATOMS")
                    if find_atoms >= 0:
                        coords = 1
                if coords == 1 and "END" not in line:
                    atoms_str.append(line.replace("\r", ""))

        return "".join(atoms_str)

    @staticmethod
    def cluster_from_file(filename):
        """
        Parse the feff input file and return the atomic cluster as a Molecule
        object.

        Args:
            filename (str): path the feff input file

        Returns:
            Molecule: the atomic cluster as Molecule object. The absorbing atom
                is the one at the origin.
        """
        atoms_string = Atoms.atoms_string_from_file(filename)
        line_list = [l.split() for l in atoms_string.splitlines()[3:]]
        coords = []
        symbols = []
        for l in line_list:
            if l:
                coords.append([float(i) for i in l[:3]])
                symbols.append(l[4])
        return Molecule(symbols, coords)

    def get_lines(self):
        """
        Returns a list of string representations of the atomic configuration
        information(x, y, z, ipot, atom_symbol, distance, id).

        Returns:
            list: list of strings, sorted by the distance from the absorbing
                atom.
        """
        lines = [
            [
                "{:f}".format(self._cluster[0].x),
                "{:f}".format(self._cluster[0].y),
                "{:f}".format(self._cluster[0].z),
                0,
                self.absorbing_atom,
                "0.0",
                0,
            ]
        ]
        for i, site in enumerate(self._cluster[1:]):
            site_symbol = re.sub(r"[^aA-zZ]+", "", site.species_string)
            ipot = self.pot_dict[site_symbol]
            lines.append(
                [
                    "{:f}".format(site.x),
                    "{:f}".format(site.y),
                    "{:f}".format(site.z),
                    ipot,
                    site_symbol,
                    "{:f}".format(self._cluster.get_distance(0, i + 1)),
                    i + 1,
                ]
            )

        return sorted(lines, key=itemgetter(5))

    def __str__(self):
        """
        String representation of Atoms file.
        """
        lines_sorted = self.get_lines()
        # TODO: remove the formatting and update the unittests
        lines_formatted = str(
            tabulate(
                lines_sorted,
                headers=["*       x", "y", "z", "ipot", "Atom", "Distance", "Number"],
            )
        )
        atom_list = lines_formatted.replace("--", "**")
        return "".join(["ATOMS\n", atom_list, "\nEND\n"])

    def write_file(self, filename="ATOMS"):
        """
        Write Atoms list to file.

        Args:
           filename: path for file to be written
        """
        with zopen(filename, "wt") as f:
            f.write(str(self) + "\n")


class Tags(dict):
    """
    FEFF control parameters.
    """

    def __init__(self, params=None):
        """
        Args:
            params: A set of input parameters as a dictionary.
        """
        super().__init__()
        if params:
            self.update(params)

    def __setitem__(self, key, val):
        """
        Add parameter-val pair.  Warns if parameter is not in list of valid
        Feff tags. Also cleans the parameter and val by stripping leading and
        trailing white spaces.

        Arg:
            key: dict key value
            value: value associated with key in dictionary
        """
        if key.strip().upper() not in VALID_FEFF_TAGS:
            warnings.warn(key.strip() + " not in VALID_FEFF_TAGS list")
        super().__setitem__(
            key.strip(),
            Tags.proc_val(key.strip(), val.strip()) if isinstance(val, str) else val,
        )

    def as_dict(self):
        """
        Dict representation.

        Returns:
            Dictionary of parameters from fefftags object
        """
        tags_dict = dict(self)
        tags_dict["@module"] = self.__class__.__module__
        tags_dict["@class"] = self.__class__.__name__
        return tags_dict

    @staticmethod
    def from_dict(d):
        """
        Creates Tags object from a dictionary.

        Args:
            d: Dict of feff parameters and values.

        Returns:
            Tags object
        """
        i = Tags()
        for k, v in d.items():
            if k not in ("@module", "@class"):
                i[k] = v
        return i

    def get_string(self, sort_keys=False, pretty=False):
        """
        Returns a string representation of the Tags.  The reason why this
        method is different from the __str__ method is to provide options
        for pretty printing.

        Args:
            sort_keys: Set to True to sort the Feff parameters alphabetically.
                Defaults to False.
            pretty: Set to True for pretty aligned output. Defaults to False.

        Returns:
            String representation of Tags.
        """
        keys = self.keys()
        if sort_keys:
            keys = sorted(keys)
        lines = []
        for k in keys:
            if isinstance(self[k], dict):
                if k in ["ELNES", "EXELFS"]:
                    lines.append([k, self._stringify_val(self[k]["ENERGY"])])
                    beam_energy = self._stringify_val(self[k]["BEAM_ENERGY"])
                    beam_energy_list = beam_energy.split()
                    if int(beam_energy_list[1]) == 0:  # aver=0, specific beam direction
                        lines.append([beam_energy])
                        lines.append([self._stringify_val(self[k]["BEAM_DIRECTION"])])
                    else:
                        # no cross terms for orientation averaged spectrum
                        beam_energy_list[2] = str(0)
                        lines.append([self._stringify_val(beam_energy_list)])
                    lines.append([self._stringify_val(self[k]["ANGLES"])])
                    lines.append([self._stringify_val(self[k]["MESH"])])
                    lines.append([self._stringify_val(self[k]["POSITION"])])
            else:
                lines.append([k, self._stringify_val(self[k])])
        if pretty:
            return tabulate(lines)

        return str_delimited(lines, None, " ")

    @staticmethod
    def _stringify_val(val):
        """
        Convert the given value to string.
        """
        if isinstance(val, list):
            return " ".join([str(i) for i in val])

        return str(val)

    def __str__(self):
        return self.get_string()

    def write_file(self, filename="PARAMETERS"):
        """
        Write Tags to a Feff parameter tag file.

        Args:
            filename: filename and path to write to.
        """
        with zopen(filename, "wt") as f:
            f.write(self.__str__() + "\n")

    @staticmethod
    def from_file(filename="feff.inp"):
        """
        Creates a Feff_tag dictionary from a PARAMETER or feff.inp file.

        Args:
            filename: Filename for either PARAMETER or feff.inp file

        Returns:
            Feff_tag object
        """
        with zopen(filename, "rt") as f:
            lines = list(clean_lines(f.readlines()))
        params = {}
        eels_params = []
        ieels = -1
        ieels_max = -1
        for i, line in enumerate(lines):
            m = re.match(r"([A-Z]+\d*\d*)\s*(.*)", line)
            if m:
                key = m.group(1).strip()
                val = m.group(2).strip()
                val = Tags.proc_val(key, val)
                if key not in ("ATOMS", "POTENTIALS", "END", "TITLE"):
                    if key in ["ELNES", "EXELFS"]:
                        ieels = i
                        ieels_max = ieels + 5
                    else:
                        params[key] = val
            if ieels >= 0:
                if ieels <= i <= ieels_max:
                    if i == ieels + 1:
                        if int(line.split()[1]) == 1:
                            ieels_max -= 1
                    eels_params.append(line)

        if eels_params:
            if len(eels_params) == 6:
                eels_keys = [
                    "BEAM_ENERGY",
                    "BEAM_DIRECTION",
                    "ANGLES",
                    "MESH",
                    "POSITION",
                ]
            else:
                eels_keys = ["BEAM_ENERGY", "ANGLES", "MESH", "POSITION"]
            eels_dict = {"ENERGY": Tags._stringify_val(eels_params[0].split()[1:])}
            for k, v in zip(eels_keys, eels_params[1:]):
                eels_dict[k] = str(v)
            params[str(eels_params[0].split()[0])] = eels_dict

        return Tags(params)

    @staticmethod
    def proc_val(key, val):
        """
        Static helper method to convert Feff parameters to proper types, e.g.
        integers, floats, lists, etc.

        Args:
            key: Feff parameter key
            val: Actual value of Feff parameter.
        """

        list_type_keys = list(VALID_FEFF_TAGS)
        del list_type_keys[list_type_keys.index("ELNES")]
        del list_type_keys[list_type_keys.index("EXELFS")]
        boolean_type_keys = ()
        float_type_keys = ("S02", "EXAFS", "RPATH")

        def smart_int_or_float(numstr):
            if numstr.find(".") != -1 or numstr.lower().find("e") != -1:
                return float(numstr)
            return int(numstr)

        try:
            if key.lower() == "cif":
                m = re.search(r"\w+.cif", val)
                return m.group(0)

            if key in list_type_keys:
                output = list()
                toks = re.split(r"\s+", val)

                for tok in toks:
                    m = re.match(r"(\d+)\*([\d\.\-\+]+)", tok)
                    if m:
                        output.extend([smart_int_or_float(m.group(2))] * int(m.group(1)))
                    else:
                        output.append(smart_int_or_float(tok))
                return output
            if key in boolean_type_keys:
                m = re.search(r"^\W+([TtFf])", val)
                if m:
                    return m.group(1) in ["T", "t"]
                raise ValueError(key + " should be a boolean type!")

            if key in float_type_keys:
                return float(val)

        except ValueError:
            return val.capitalize()

        return val.capitalize()

    def diff(self, other):
        """
        Diff function.  Compares two PARAMETER files and indicates which
        parameters are the same and which are not. Useful for checking whether
        two runs were done using the same parameters.

        Args:
            other: The other PARAMETER dictionary to compare to.

        Returns:
            Dict of the format {"Same" : parameters_that_are_the_same,
            "Different": parameters_that_are_different} Note that the
            parameters are return as full dictionaries of values.
        """
        similar_param = {}
        different_param = {}
        for k1, v1 in self.items():
            if k1 not in other:
                different_param[k1] = {"FEFF_TAGS1": v1, "FEFF_TAGS2": "Default"}
            elif v1 != other[k1]:
                different_param[k1] = {"FEFF_TAGS1": v1, "FEFF_TAGS2": other[k1]}
            else:
                similar_param[k1] = v1
        for k2, v2 in other.items():
            if k2 not in similar_param and k2 not in different_param:
                if k2 not in self:
                    different_param[k2] = {"FEFF_TAGS1": "Default", "FEFF_TAGS2": v2}
        return {"Same": similar_param, "Different": different_param}

    def __add__(self, other):
        """
        Add all the values of another Tags object to this object
        Facilitates the use of "standard" Tags
        """
        params = dict(self)
        for k, v in other.items():
            if k in self and v != self[k]:
                raise ValueError("Tags have conflicting values!")
            params[k] = v
        return Tags(params)


class Potential(MSONable):
    """
    FEFF atomic potential.
    """

    def __init__(self, struct, absorbing_atom):
        """
        Args:
            struct (Structure): Structure object.
            absorbing_atom (str/int): Absorbing atom symbol or site index
        """
        if struct.is_ordered:
            self.struct = struct
            self.pot_dict = get_atom_map(struct)
        else:
            raise ValueError("Structure with partial occupancies cannot be " "converted into atomic coordinates!")

        self.absorbing_atom, _ = get_absorbing_atom_symbol_index(absorbing_atom, struct)

    @staticmethod
    def pot_string_from_file(filename="feff.inp"):
        """
        Reads Potential parameters from a feff.inp or FEFFPOT file.
        The lines are arranged as follows:

          ipot   Z   element   lmax1   lmax2   stoichometry   spinph

        Args:
            filename: file name containing potential data.

        Returns:
            FEFFPOT string.
        """
        with zopen(filename, "rt") as f_object:
            f = f_object.readlines()
            ln = -1
            pot_str = ["POTENTIALS\n"]
            pot_tag = -1
            pot_data = 0
            pot_data_over = 1

            sep_line_pattern = [
                re.compile("ipot.*Z.*tag.*lmax1.*lmax2.*spinph"),
                re.compile("^[*]+.*[*]+$"),
            ]

            for line in f:
                if pot_data_over == 1:
                    ln += 1
                    if pot_tag == -1:
                        pot_tag = line.find("POTENTIALS")
                        ln = 0
                    if pot_tag >= 0 and ln > 0 and pot_data_over > 0:
                        try:
                            if len(sep_line_pattern[0].findall(line)) > 0 or len(sep_line_pattern[1].findall(line)) > 0:
                                pot_str.append(line)
                            elif int(line.split()[0]) == pot_data:
                                pot_data += 1
                                pot_str.append(line.replace("\r", ""))
                        except (ValueError, IndexError):
                            if pot_data > 0:
                                pot_data_over = 0

        return "".join(pot_str).rstrip("\n")

    @staticmethod
    def pot_dict_from_string(pot_data):
        """
        Creates atomic symbol/potential number dictionary
        forward and reverse

        Arg:
            pot_data: potential data in string format

        Returns:
            forward and reverse atom symbol and potential number dictionaries.
        """

        pot_dict = {}
        pot_dict_reverse = {}
        begin = 0
        ln = -1

        for line in pot_data.split("\n"):
            try:
                if begin == 0 and line.split()[0] == "0":
                    begin += 1
                    ln = 0
                if begin == 1:
                    ln += 1
                if ln > 0:
                    atom = line.split()[2]
                    index = int(line.split()[0])
                    pot_dict[atom] = index
                    pot_dict_reverse[index] = atom
            except (ValueError, IndexError):
                pass
        return pot_dict, pot_dict_reverse

    def __str__(self):
        """
        Returns a string representation of potential parameters to be used in
        the feff.inp file,
        determined from structure object.

                The lines are arranged as follows:

          ipot   Z   element   lmax1   lmax2   stoichiometry   spinph

        Returns:
            String representation of Atomic Coordinate Shells.
        """
        central_element = Element(self.absorbing_atom)
        ipotrow = [[0, central_element.Z, central_element.symbol, -1, -1, 0.0001, 0]]
        for el, amt in self.struct.composition.items():
            ipot = self.pot_dict[el.symbol]
            ipotrow.append([ipot, el.Z, el.symbol, -1, -1, amt, 0])
        ipot_sorted = sorted(ipotrow, key=itemgetter(0))
        ipotrow = str(
            tabulate(
                ipot_sorted,
                headers=[
                    "*ipot",
                    "Z",
                    "tag",
                    "lmax1",
                    "lmax2",
                    "xnatph(stoichometry)",
                    "spinph",
                ],
            )
        )
        ipotlist = ipotrow.replace("--", "**")
        ipotlist = "".join(["POTENTIALS\n", ipotlist])

        return ipotlist

    def write_file(self, filename="POTENTIALS"):
        """
        Write to file.

        Args:
            filename: filename and path to write potential file to.
        """
        with zopen(filename, "wt") as f:
            f.write(str(self) + "\n")


class Paths(MSONable):
    """
    Set FEFF scattering paths('paths.dat' file used by the 'genfmt' module).
    """

    def __init__(self, atoms, paths, degeneracies=None):
        """
        Args:
            atoms (Atoms): Atoms object
            paths (list(list)): list of paths. Each path is a list of atom indices in the atomic
                cluster(the molecular cluster created by Atoms class).
                e.g. [[0, 1, 2], [5, 9, 4, 1]] -> 2 paths: one with 3 legs and the other with 4 legs.
            degeneracies (list): list of degeneracies, one for each path. Set to 1 if not specified.
        """
        self.atoms = atoms
        self.paths = paths
        self.degeneracies = degeneracies or [1] * len(paths)
        assert len(self.degeneracies) == len(self.paths)

    def __str__(self):
        lines = ["PATH", "---------------"]
        # max possible, to avoid name collision count down from max value.
        path_index = 9999
        for i, legs in enumerate(self.paths):
            lines.append("{} {} {}".format(path_index, len(legs), self.degeneracies[i]))
            lines.append("x y z ipot label")
            for l in legs:
                coords = self.atoms.cluster[l].coords.tolist()
                tmp = "{:.6f} {:.6f} {:.6f}".format(*tuple(coords))
                element = str(self.atoms.cluster[l].specie.name)
                # the potential index for the absorbing atom(the one at the cluster origin) is 0
                potential = 0 if np.linalg.norm(coords) <= 1e-6 else self.atoms.pot_dict[element]
                tmp = "{} {} {}".format(tmp, potential, element)
                lines.append(tmp)
            path_index -= 1
        return "\n".join(lines)

    def write_file(self, filename="paths.dat"):
        """
        Write paths.dat.
        """
        with zopen(filename, "wt") as f:
            f.write(str(self) + "\n")


class FeffParserError(Exception):
    """
    Exception class for Structure.
    Raised when the structure has problems, e.g., atoms that are too close.
    """


def get_atom_map(structure):
    """
    Returns a dict that maps each atomic symbol to a unique integer starting
    from 1.

    Args:
        structure (Structure)

    Returns:
        dict
    """
    syms = [site.specie.symbol for site in structure]
    unique_pot_atoms = []
    [unique_pot_atoms.append(i) for i in syms if not unique_pot_atoms.count(i)]
    atom_map = {}
    for i, atom in enumerate(unique_pot_atoms):
        atom_map[atom] = i + 1
    return atom_map


def get_absorbing_atom_symbol_index(absorbing_atom, structure):
    """
    Return the absorbing atom symboll and site index in the given structure.

    Args:
        absorbing_atom (str/int): symbol or site index
        structure (Structure)

    Returns:
        str, int: symbol and site index
    """
    if isinstance(absorbing_atom, str):
        return absorbing_atom, structure.indices_from_symbol(absorbing_atom)[0]
    if isinstance(absorbing_atom, int):
        return str(structure[absorbing_atom].specie), absorbing_atom
    raise ValueError("absorbing_atom must be either specie symbol or site index")