
# This file is part of PyEMMA.
#
# Copyright (c) 2015, 2014 Computational Molecular Biology Group, Freie Universitaet Berlin (GER)
#
# PyEMMA is free software: you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program 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 Lesser General Public License
# along with this program.  If not, see <http://www.gnu.org/licenses/>.
from __future__ import absolute_import

import os
import unittest
from contextlib import contextmanager

from mock import patch
from pyemma.util.files import TemporaryDirectory
from logging import getLogger

import numpy as np
import pyemma.coordinates as coor
import pyemma.util.types as types


logger = getLogger('pyemma.'+'TestCluster')


@contextmanager
def temporary_env(var, value):
    old_val = os.getenv(var, None)
    os.environ[var] = str(value)
    try:
        yield
    finally:
        if old_val is not None:
            os.environ[var] = old_val
        else:
            del os.environ[var]


class TestClusterAssign(unittest.TestCase):

    @classmethod
    def setUpClass(cls):
        # generate Gaussian mixture
        means = [np.array([-3,0]),
                 np.array([-1,1]),
                 np.array([0,0]),
                 np.array([1,-1]),
                 np.array([4,2])]
        widths = [np.array([0.1,0.1]),
                  np.array([0.1,0.1]),
                  np.array([0.1,0.1]),
                  np.array([0.1,0.1]),
                  np.array([0.1,0.1])]
        # data
        cls.nsample = 1000
        cls.T = len(means)*cls.nsample
        cls.X = np.zeros((cls.T, 2))
        for i in range(len(means)):
            cls.X[i*cls.nsample:(i+1)*cls.nsample,0] = widths[i][0] * np.random.randn() + means[i][0]
            cls.X[i*cls.nsample:(i+1)*cls.nsample,1] = widths[i][1] * np.random.randn() + means[i][1]
        # try assigning actual centers:
        cls.centers = np.array([[-3, 0],
                                [-1, 1],
                                [0, 0],
                                [1, -1],
                                [4, 2]])
        cls.centers_big = cls.X[np.random.choice(cls.nsample, 100)]
        # assignment
        cls.ass = coor.assign_to_centers(data=cls.X, centers=cls.centers, return_dtrajs=False, n_jobs=1)

    def test_chunksize(self):
        assert types.is_int(self.ass.chunksize)

    def test_clustercenters(self):
        c = self.ass
        assert c.clustercenters.shape[0] == self.centers.shape[0]
        assert c.clustercenters.shape[1] == 2

    def test_data_producer(self):
        c = self.ass
        assert c.data_producer is not None

    def test_describe(self):
        c = self.ass
        desc = c.describe()
        assert types.is_string(desc) or types.is_list_of_string(desc)

    def test_dimension(self):
        c = self.ass
        assert types.is_int(c.dimension())
        assert c.dimension() == 1

    def test_dtrajs(self):
        c = self.ass
        assert len(c.dtrajs) == 1
        assert c.dtrajs[0].dtype == c.output_type()
        assert len(c.dtrajs[0]) == self.T
        # assignment in this case should be perfect
        for i in range(self.T):
            assert c.dtrajs[0][i] == int(i / self.nsample)

    def test_return_dtrajs(self):
        dtrajs = coor.assign_to_centers(data=self.X, centers=self.centers)
        for dtraj in dtrajs:
            assert types.is_int_vector(dtraj)

    def test_get_output(self):
        c = self.ass
        O = c.get_output()
        assert types.is_list(O)
        assert len(O) == 1
        assert types.is_int_matrix(O[0])
        assert O[0].shape[0] == self.T
        assert O[0].shape[1] == 1

    def test_in_memory(self):
        c = self.ass
        assert isinstance(c.in_memory, bool)

    def test_iterator(self):
        c = self.ass
        for itraj, chunk in c:
            assert types.is_int(itraj)
            assert types.is_int_matrix(chunk)
            assert chunk.shape[0] <= c.chunksize or c.chunksize == 0
            assert chunk.shape[1] == c.dimension()

    def test_map(self):
        c = self.ass
        Y = c.transform(self.X)
        assert Y.shape[0] == self.T
        assert Y.shape[1] == 1
        # test if consistent with get_output
        assert np.allclose(Y, c.get_output()[0])

    def test_n_frames_total(self):
        c = self.ass
        c.n_frames_total() == self.T

    def test_number_of_trajectories(self):
        c = self.ass
        c.number_of_trajectories() == 1

    def test_output_type(self):
        c = self.ass
        assert c.output_type() == np.int32

    def test_save_dtrajs(self):
        c = self.ass
        prefix = "test"
        extension = ".dtraj"
        with TemporaryDirectory() as outdir:
            c.save_dtrajs(trajfiles=None, prefix=prefix, output_dir=outdir, extension=extension)

            names = ["%s_%i%s" % (prefix, i, extension)
                     for i in range(c.data_producer.number_of_trajectories())]
            names = [os.path.join(outdir, n) for n in names]

            # check files with given patterns are there
            for f in names:
                os.stat(f)

    def test_trajectory_length(self):
        c = self.ass
        assert c.trajectory_length(0) == self.T
        with self.assertRaises(IndexError):
            c.trajectory_length(1)

    def test_trajectory_lengths(self):
        c = self.ass
        assert len(c.trajectory_lengths()) == 1
        assert c.trajectory_lengths()[0] == c.trajectory_length(0)

    def test_wrong_centers_argument(self):
        dim = 3
        data = np.empty((100,dim))
        centers = np.empty((5, dim+1))

        with self.assertRaises(ValueError):
            c = coor.assign_to_centers(data, centers)

    def test_wrong_centers_argument2(self):
        dim = 3
        data = np.empty((100, dim))
        centers = np.empty(1)

        with self.assertRaises(ValueError):
            c = coor.assign_to_centers(data, centers)

    def test_threads_env_num_threads_fixed(self):
        desired_n_jobs = 2
        with temporary_env('PYEMMA_NJOBS', 0):
            assert os.environ['PYEMMA_NJOBS'] == '0'
            res = coor.assign_to_centers(self.X, self.centers_big, n_jobs=desired_n_jobs, return_dtrajs=False)
            self.assertEqual(res.n_jobs, desired_n_jobs)

    def test_threads_env_num_threads_fixed_def_arg(self):
        """ tests that if no njobs arg is given (None) we fall back to OMP_NUM_THREADS """
        desired_n_jobs = 3
        with temporary_env('PYEMMA_NJOBS', desired_n_jobs):
            assert os.environ['PYEMMA_NJOBS'] == str(desired_n_jobs)
            # note: we want another job number here, but it will be ignored!
            res = coor.assign_to_centers(self.X, self.centers_big, n_jobs=None, return_dtrajs=False)
            self.assertEqual(res.n_jobs, desired_n_jobs)

    def test_threads_omp_env_arg_borked(self):
        """ if the env var can not be interpreted as int, fall back to one thread. """
        expected = 3
        def fake_cpu_count(*args, **kw):
            return expected
        with patch('psutil.cpu_count', fake_cpu_count), temporary_env('PYEMMA_NJOBS', 'this is not right'):
            res = coor.assign_to_centers(self.X, self.centers_big, n_jobs=None, return_dtrajs=False)
            self.assertEqual(res.n_jobs, expected)

    def test_threads_cpu_count_def_arg(self):
        expected = int(os.getenv('PYEMMA_NJOBS', 3))
        def fake_cpu_count(*args, **kw):
            return expected
        with patch('psutil.cpu_count', fake_cpu_count):
            res = coor.assign_to_centers(self.X, self.centers_big, return_dtrajs=False)
        self.assertEqual(res.n_jobs, expected)

    def test_assignment_multithread(self):
        # re-do assignment with multiple threads and compare results
        chunksize = 1000

        assignment_mp = coor.assign_to_centers(self.X, self.centers_big, n_jobs=2, chunksize=chunksize)
        assignment_sp = coor.assign_to_centers(self.X, self.centers_big, n_jobs=1, chunksize=chunksize)

        np.testing.assert_equal(assignment_mp, assignment_sp)

    def test_assignment_multithread_minrsmd(self):
        # re-do assignment with multiple threads and compare results
        import pyemma.datasets as data
        d = data.get_bpti_test_data()
        reader = coor.source(d['trajs'], top=d['top'])

        N_centers = 9
        centers = np.asarray((reader.ra_itraj_jagged[0, [0, 1, 7]],
                              reader.ra_itraj_jagged[1, [32, 1, 23]],
                              reader.ra_itraj_jagged[2, [17, 8, 15]])
                             ).reshape((N_centers, -1))
        chunksize = 1000

        assignment_mp = coor.assign_to_centers(reader, centers, n_jobs=2, chunksize=chunksize, metric='minRMSD')
        assignment_sp = coor.assign_to_centers(reader, centers, n_jobs=1, chunksize=chunksize, metric='minRMSD')

        np.testing.assert_equal(assignment_mp, assignment_sp)

    def test_min_rmsd(self):
        import pyemma.datasets as data
        d = data.get_bpti_test_data()
        reader = coor.source(d['trajs'], top=d['top'])

        N_centers = 9
        centers = np.asarray((reader.ra_itraj_jagged[0, [0, 1, 7]],
                              reader.ra_itraj_jagged[1, [32, 1, 23]],
                              reader.ra_itraj_jagged[2, [17, 8, 15]])
                             ).reshape((N_centers, -1))
        dtraj = coor.assign_to_centers(reader, centers=centers, metric='minRMSD', return_dtrajs=True)

        num_assigned_states = len(np.unique(np.concatenate(dtraj)))
        self.assertEqual(num_assigned_states, N_centers,
                         "assigned states=%s out of %s possible ones."
                         % (num_assigned_states, N_centers))


if __name__ == "__main__":
    unittest.main()
