# Path: acpype/params.py
# MAXTIME = 3 * 3600
# TLEAP_TEMPLATE = """
# verbosity 1
# source %(leapAmberFile)s
# source %(leapGaffFile)s
# mods = loadamberparams %(acBase)s.frcmod
# %(res)s = loadmol2 %(acMol2FileName)s
# check %(res)s
# saveamberparm %(res)s %(acBase)s.prmtop %(acBase)s.inpcrd
# saveoff %(res)s %(acBase)s.lib
# quit
# """


from typing import List
from acpype.params import Pi

    def __str__(self):
        return "<AtomType=%s>" % self.atomTypeName

    def __repr__(self):
        return "<AtomType=%s>" % self.atomTypeName


class Atom:
    r"""
    Atom Object Definition

    Charges in *prmtop* file are divided by ``18.2223`` to be converted
    in units of the electron charge.

    To convert ``ACOEF`` and ``BCOEF`` to ``r0`` (Å) and ``epsilon`` (ε: kcal/mol), as seen
    in ``gaff.dat`` for example, for a same atom type (``i = j``):

    .. math::
        r_0 &= 1/2 * (2 * A_{coef}/B_{coef})^{1/6} \\
        \epsilon &= 1/(4 * A_{coef}) * B_{coef}^2

    To convert ``r0`` and ``epsilon`` to ``ACOEF`` and ``BCOEF``:

    .. math::
        A_{coef} &= \sqrt{\epsilon_i * \epsilon_j} * (r_{0i} + r_{0j})^{12} \\
        B_{coef} &= 2 * \sqrt{\epsilon_i * \epsilon_j} * (r_{0i} + r_{0j})^6 \\
                          &= 2 * A_{coef}/(r_{0i} + r_{0j})^6

    where index ``i`` and ``j`` for atom types.

# Path: acpype/params.py
# MAXTIME = 3 * 3600
# TLEAP_TEMPLATE = """
# verbosity 1
# source %(leapAmberFile)s
# source %(leapGaffFile)s
# mods = loadamberparams %(acBase)s.frcmod
# %(res)s = loadmol2 %(acMol2FileName)s
# check %(res)s
# saveamberparm %(res)s %(acBase)s.prmtop %(acBase)s.inpcrd
# saveoff %(res)s %(acBase)s.lib
# quit
# """


# Path: acpype/mol.py
from typing import List
from acpype.params import Pi


    def __str__(self):
        return "<AtomType=%s>" % self.atomTypeName

    def __repr__(self):
        return "<AtomType=%s>" % self.atomTypeName


class Atom:
    r"""
    Atom Object Definition

    Charges in *prmtop* file are divided by ``18.2223`` to be converted
    in units of the electron charge.

    To convert ``ACOEF`` and ``BCOEF`` to ``r0`` (Å) and ``epsilon`` (ε: kcal/mol), as seen
    in ``gaff.dat`` for example, for a same atom type (``i = j``):

    .. math::
        r_0 &= 1/2 * (2 * A_{coef}/B_{coef})^{1/6} \\
        \epsilon &= 1/(4 * A_{coef}) * B_{coef}^2

    To convert ``r0`` and ``epsilon`` to ``ACOEF`` and ``BCOEF``:

    .. math::
        A_{coef} &= \sqrt{\epsilon_i * \epsilon_j} * (r_{0i} + r_{0j})^{12} \\
        B_{coef} &= 2 * \sqrt{\epsilon_i * \epsilon_j} * (r_{0i} + r_{0j})^6 \\
                          &= 2 * A_{coef}/(r_{0i} + r_{0j})^6

    where index ``i`` and ``j`` for atom types.

    Coordinates are given in Å and masses in Atomic Mass Unit.