Source code for iodata.inputs.common

# IODATA is an input and output module for quantum chemistry.
# Copyright (C) 2011-2019 The IODATA Development Team
#
# This file is part of IODATA.
#
# IODATA is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 3
# of the License, or (at your option) any later version.
#
# IODATA is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>
# --
"""Utilities for writing input files."""

from collections.abc import Callable
from typing import TextIO

import attrs
import numpy as np

from ..iodata import IOData

__all__ = ("write_input_base",)




def write_input_base(
    fh: TextIO, data: IOData, template: str, atom_line: Callable, user_fields: dict
):
    """Generate a dictionary with fields to replace in the template."""
    # Convert IOData instance to dict for formatting.
    fields = attrs.asdict(data, recurse=False)
    # Set general defaults.
    fields["title"] = data.title if data.title is not None else "Input Generated by IOData"
    # Convert spin polarization to multiplicity.
    fields["spinmult"] = int(abs(np.round(data.spinpol))) + 1 if data.spinpol is not None else 1
    fields["charge"] = int(data.charge) if data.charge is not None else 0
    # User- or format-specific fields have priority.
    fields.update(user_fields)
    # Generate geometry.
    geometry = [atom_line(data, iatom) for iatom in range(data.natom)]
    fields["geometry"] = "\n".join(geometry)
    print(template.format(**fields), file=fh)