Source code for schrodinger

"""
This is the top level package for all Schrodinger modules.

The main modules of interest are `schrodinger.structure` and the ones in
the `schrodinger.structutils` package.

The Python Module Overview included with the Schrodinger distribution gives
an expository introduction to the Schrodinger Python API. It is available
at `https://www.schrodinger.com/pythonapi <https://www.schrodinger.com/pythonapi>`_.

If you have questions about the API, please contact us at
`https://www.schrodinger.com/supportcenter <https://www.schrodinger.com/supportcenter>`_.

"""
# Copyright Schrodinger, LLC. All rights reserved.

import os
import sys

from sitecustomize import in_dev_env  # noqa: F401

# support for 'from schrodinger import *'

__all__ = [
    "application", "infra", "job", "structure", "maestro", "project", "protein",
    "ui", "utils", "structutils"
]

_maestro = None
__version__ = int("77128")


def version_at_least(v):
    """
    Check that the Schrodinger python version is at least the value 'v'.
    NOTE: Deprecated in favor of get_mmshare_version()
    """
    if v > __version__:
        raise Exception(
            "Schrodinger python version %d is required, but version %d is present."
            % (v, __version__))


def version_at_most(v):
    """
    Check that the Schrodinger python version does not exceed 'v'.
    NOTE: Deprecated in favor of get_mmshare_version()
    """
    import warnings
    if v < __version__:
        warnings.warn("This code is untested with Schrodinger python version "
                      "%d. You may want to check for an updated script." %
                      __version__)


def version_compatible(minimum, maximum):
    """
    Check that the version is between minimum and maximum values.
    NOTE: Deprecated in favor of get_mmshare_version()

    If the current Schrodinger python version is less than the minimum, an
    Exception will be raised. If the current version is greater than the
    maximum, a warning will be issued.

    """
    version_at_least(minimum)
    version_at_most(maximum)


def get_release_name() -> str:
    """
    Return descriptive text name of the current release.
    """
    # This function is really only useful inside of toplevel.py - if you are
    # looking for this information, please use schrodinger.infra.mm functions
    # mmfile_get_relase_name() and mmfile_appdata_release_dir()
    # This line is automatically replaced at build time.

    return "2022-2"


def get_mmshare_version() -> int:
    """
    Return the mmshare version as a 5 digit integer.
    """
    # Must import the mm module here to avoid test failure:
    from schrodinger.infra import mm
    return mm.mmfile_get_product_version('mmshare')


def get_maestro():
    """
    Get either schrodinger.maestro.maestro or an object that allows scripts to
    avoid running maestro dependent-code, and print reasonable errors if that
    code is run outside of maestro.

    :return: schrodinger.maestro.maestro or _DummyMaestroModule
    """
    global _maestro
    # Use global so that we can call this function without penality when the
    # import error fails (and we aren't persistently trying to re-import)
    # from profiling on bolt
    if _maestro is None:
        try:
            from schrodinger.maestro import maestro as _maestro
        except ImportError:
            _maestro = _DummyMaestroModule()
    return _maestro


class _DummyMaestroModule(object):
    """
    Used to replace schrodinger.maestro.maestro when running outside of Maestro.
    Casts to bool return False to allow portions of scripts to be protected by
    "if maestro:" Raises an explanatory error if the calling module tries to
    access any attribute.
    """

    def __bool__(self):
        return False

    def __getattr__(self, attr):
        msg = ("Cannot access schrodinger.maestro.maestro.%s outside of "
               "Maestro" % attr)
        raise MaestroNotAvailableError(msg)

    def _is_coroutine(self):
        """
        Since we override all __getattr__ functions, this function needs to be
        defined so isinstance checks work on this object.
        """
        return False

    def __func__(self):
        """
        Since we override all __getattr__ functions, this function needs to be
        defined so isinstance checks work on this object.
        """
        return super().__func__()


class MaestroNotAvailableError(ImportError):
    """
    Error class to indicate that Maestro is not available and there was an
    attempt to use it.
    """


def get_mpl_backend_name() -> str:
    """
    Get the matplotlib backend name to use with for drawing plots.
    """

    if sys.platform.startswith("linux") and "DISPLAY" not in os.environ:
        return "Agg"
    elif "SCHRODINGER_JOBID" in os.environ:
        return "Agg"
    else:
        return "Qt5Agg"