# flake8: noqa
import logging
import math
import numpy as np

###CO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
try:
    import scipy
    import scipy.linalg
    have_scipy = True
except ImportError:
    have_scipy = False
#>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

from ase.utils import longsum

logger = logging.getLogger(__name__)

###CO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
class LinearPath:
    """Describes a linear search path of the form t -> t g
    """

    def __init__(self, dirn):
        """Initialise LinearPath object

        Args:
           dirn : search direction
        """
        self.dirn = dirn

    def step(self, alpha):
        return alpha * self.dirn



def nullspace(A, myeps=1e-10):
    """The RumPath class needs the ability to compute the null-space of
    a small matrix. This is provided here. But we now also need scipy!

    This routine was copy-pasted from
    http://stackoverflow.com/questions/5889142/python-numpy-scipy-finding-the-null-space-of-a-matrix
    How the h*** does numpy/scipy not have a null-space implemented?
    """
    u, s, vh = scipy.linalg.svd(A)
    padding = max(0, np.shape(A)[1] - np.shape(s)[0])
    null_mask = np.concatenate(((s <= myeps),
                                np.ones((padding,),dtype=bool)),
                               axis=0)
    null_space = scipy.compress(null_mask, vh, axis=0)
    return scipy.transpose(null_space)



class RumPath:
    """Describes a curved search path, taking into account information
    about (near-) rigid unit motions (RUMs).

    One can tag sub-molecules of the system, which are collections of
    particles that form a (near-)rigid unit. Let x1, ... xn be the positions
    of one such molecule, then we construct a path of the form
    xi(t) = xi(0) + (exp(K t) - I) yi + t wi + t c
    where yi = xi - <x>, c = <g> is a rigid translation, K is anti-symmetric
    so that exp(tK) yi denotes a rotation about the centre of mass, and wi
    is the remainind stretch of the molecule.

    The following variables are stored:
     * rotation_factors : array of acceleration factors
     * rigid_units : array of molecule indices
     * stretch : w
     * K : list of K matrices
     * y : list of y-vectors
    """

    def __init__(self, x_start, dirn, rigid_units, rotation_factors):
        """Initialise a `RumPath`

        Args:
          x_start : vector containing the positions in d x nAt shape
          dirn : search direction, same shape as x_start vector
          rigid_units : array of arrays of molecule indices
          rotation_factors : factor by which the rotation of each molecular
                             is accelerated; array of scalars, same length as
                             rigid_units
        """

        if not have_scipy:
            raise RuntimeError("RumPath depends on scipy, which could not be imported")

        # keep some stuff stored
        self.rotation_factors = rotation_factors
        self.rigid_units = rigid_units
        # create storage for more stuff
        self.K = []
        self.y = []
        # We need to reshape x_start and dirn since we want to apply
        # rotations to individual position vectors!
        # we will eventually store the stretch in w, X is just a reference
        # to x_start with different shape
        w = dirn.copy().reshape( [3, len(dirn)/3] )
        X = x_start.reshape( [3, len(dirn)/3] )

        for I in rigid_units: # I is a list of indices for one molecule
            # get the positions of the i-th molecule, subtract mean
            x = X[:, I]
            y = x - x.mean(0).T  # PBC?
            # same for forces >>> translation component
            g = w[:, I]
            f = g - g.mean(0).T
            # compute the system to solve for K (see accompanying note!)
            #   A = \sum_j Yj Yj'
            #   b = \sum_j Yj' fj
            A = np.zeros((3,3))
            b = np.zeros(3)
            for j in range(len(I)):
                Yj = np.array( [ [  y[1,j],     0.0, -y[2,j] ],
                                 [ -y[0,j],  y[2,j],     0.0 ],
                                 [     0.0, -y[1,j],  y[0,j] ] ] )
                A += np.dot(Yj.T, Yj)
                b += np.dot(Yj.T, f[:, j])
            # If the directions y[:,j] span all of R^3 (canonically this is true
            # when there are at least three atoms in the molecule) but if
            # not, then A is singular so we cannot solve A k = b. In this case
            # we solve Ak = b in the space orthogonal to the null-space of A.
            #   TODO:
            #      this can get unstable if A is "near-singular"! We may
            #      need to revisit this idea at some point to get something
            #      more robust
            N = nullspace(A)
            b -= np.dot(np.dot(N, N.T), b)
            A += np.dot(N, N.T)
            k = scipy.linalg.solve(A, b, sym_pos=True)
            K = np.array( [ [   0.0,  k[0], -k[2] ],
                            [ -k[0],   0.0,  k[1] ],
                            [  k[2], -k[1],   0.0 ] ] )
            # now remove the rotational component from the search direction
            # ( we actually keep the translational component as part of w,
            #   but this could be changed as well! )
            w[:, I] -=  np.dot(K, y)
            # store K and y
            self.K.append(K)
            self.y.append(y)

        # store the stretch (no need to copy here, since w is already a copy)
        self.stretch = w


    def step(self, alpha):
        """perform a step in the line-search, given a step-length alpha

        Args:
          alpha : step-length

        Returns:
          s : update for positions
        """
        # translation and stretch
        s = alpha * self.stretch
        # loop through rigid_units
        for (I, K, y, rf) in zip(self.rigid_units, self.K, self.y,
                                 self.rotation_factors):
            # with matrix exponentials:
            #      s[:, I] += expm(K * alpha * rf) * p.y - p.y
            # third-order taylor approximation:
            #      I + t K + 1/2 t^2 K^2 + 1/6 t^3 K^3 - I
            #                            = t K (I + 1/2 t K (I + 1/3 t K))
            aK = alpha * rf * K
            s[:, I] += np.dot(aK, y + 0.5 * np.dot(aK, y + 1/3. * np.dot( aK, y )) )

        return s.ravel()
#>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>



class LineSearchArmijo:

    def __init__(self, func, c1=0.1, tol=1e-14):
        """Initialise the linesearch with set parameters and functions.

        Args:
            func: the function we are trying to minimise (energy), which should
                take an array of positions for its argument
            c1: parameter for the sufficient decrease condition in (0.0 0.5)
            tol: tolerance for evaluating equality

        """

        self.tol = tol
        self.func = func

        if not (0 < c1 < 0.5):
            logger.error("c1 outside of allowed interval (0, 0.5). Replacing with "
                         "default value.")
            print("Warning: C1 outside of allowed interval. Replacing with "
                  "default value.")
            c1 = 0.1

        self.c1 = c1


        ###CO : added rigid_units and rotation_factors
    def run(self, x_start, dirn, a_max=None, a_min=None, a1=None, 
            func_start=None, func_old=None, func_prime_start=None,
            rigid_units=None, rotation_factors=None, maxstep=None):

        """Perform a backtracking / quadratic-interpolation linesearch
            to find an appropriate step length with Armijo condition.
        NOTE THIS LINESEARCH DOES NOT IMPOSE WOLFE CONDITIONS!

        The idea is to do backtracking via quadratic interpolation, stabilised
        by putting a lower bound on the decrease at each linesearch step.
        To ensure BFGS-behaviour, whenever "reasonable" we take 1.0 as the
        starting step.

        Since Armijo does not guarantee convergence of BFGS, the outer
        BFGS algorithm must restart when the current search direction
        ceases to be a descent direction.

        Args:
            x_start: vector containing the position to begin the linesearch
                from (ie the current location of the optimisation)
            dirn: vector pointing in the direction to search in (pk in [NW]).
                Note that this does not have to be a unit vector, but the
                function will return a value scaled with respect to dirn.
            a_max: an upper bound on the maximum step length allowed. Default is 2.0.
            a_min: a lower bound on the minimum step length allowed. Default is 1e-10.
                A RuntimeError is raised if this bound is violated 
                during the line search.
            a1: the initial guess for an acceptable step length. If no value is
                given, this will be set automatically, using quadratic
                interpolation using func_old, or "rounded" to 1.0 if the
                initial guess lies near 1.0. (specifically for LBFGS)
            func_start: the value of func at the start of the linesearch, ie
                phi(0). Passing this information avoids potentially expensive
                re-calculations
            func_prime_start: the value of func_prime at the start of the
                linesearch (this will be dotted with dirn to find phi_prime(0))
            func_old: the value of func_start at the previous step taken in
                the optimisation (this will be used to calculate the initial
                guess for the step length if it is not provided)
            rigid_units, rotationfactors : see documentation of RumPath, if it is
                unclear what these parameters are, then leave them at None
            maxstep: maximum allowed displacement in Angstrom. Default is 0.2.

        Returns:
            A tuple: (step, func_val, no_update)

            step: the final chosen step length, representing the number of
                multiples of the direction vector to move
            func_val: the value of func after taking this step, ie phi(step)
            no_update: true if the linesearch has not performed any updates of
                phi or alpha, due to errors or immediate convergence

        Raises:
            ValueError for problems with arguments
            RuntimeError for problems encountered during iteration
        """

        a1 = self.handle_args(x_start, dirn, a_max, a_min, a1, func_start, 
                              func_old, func_prime_start, maxstep)

        # DEBUG
        logger.debug("a1(auto) = ", a1)

        if abs(a1 - 1.0) <= 0.5:
            a1 = 1.0

        logger.debug("-----------NEW LINESEARCH STARTED---------")

        a_final = None
        phi_a_final = None
        num_iter = 0

        ###CO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        # create a search-path
        if rigid_units is None:
            # standard linear search-path
            logger.debug("-----using LinearPath-----")
            path = LinearPath(dirn)
        else:
            logger.debug("-----using RumPath------")
            # if rigid_units != None, but rotation_factors == None, then
            # raise an error.
            if rotation_factors == None:
                raise RuntimeError('RumPath cannot be created since rotation_factors == None')
            path = RumPath(x_start, dirn, rigid_units, rotation_factors)
        #>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>


        while(True):

            logger.debug("-----------NEW ITERATION OF LINESEARCH----------")
            logger.debug("Number of linesearch iterations: %d", num_iter)
            logger.debug("a1 = %e", a1)

            ###CO replaced: func_a1 = self.func(x_start + a1 * self.dirn)
            func_a1 = self.func(x_start + path.step(a1))
            phi_a1 = func_a1
            # compute sufficient decrease (Armijo) condition
            suff_dec = (phi_a1 <= self.func_start+self.c1*a1*self.phi_prime_start)

            # DEBUG
            # print("c1*a1*phi_prime_start = ", self.c1*a1*self.phi_prime_start,
            #       " | phi_a1 - phi_0 = ", phi_a1 - self.func_start)
            logger.info("a1 = %.3f, suff_dec = %r", a1, suff_dec)
            if a1 < self.a_min:
                raise RuntimeError('a1 < a_min, giving up')
            if self.phi_prime_start > 0.0:
                raise RuntimeError("self.phi_prime_start > 0.0")

            # check sufficient decrease (Armijo condition)
            if suff_dec:
                a_final = a1
                phi_a_final = phi_a1
                logger.debug("Linesearch returned a = %e, phi_a = %e",
                             a_final, phi_a_final)
                logger.debug("-----------LINESEARCH COMPLETE-----------")
                return a_final, phi_a_final, num_iter==0

            # we don't have sufficient decrease, so we need to compute a
            # new trial step-length
            at = -  ((self.phi_prime_start * a1) /
                     (2*((phi_a1 - self.func_start)/a1 - self.phi_prime_start)))
            logger.debug("quadratic_min: initial at = %e", at)

            # because a1 does not satisfy Armijo it follows that at must
            # lie between 0 and a1. In fact, more strongly,
            #     at \leq (2 (1-c1))^{-1} a1, which is a back-tracking condition
            # therefore, we should now only check that at has not become too small,
            # in which case it is likely that nonlinearity has played a big role
            # here, so we take an ultra-conservative backtracking step
            a1 = max( at, a1 / 10.0 )
            if a1 > at:
                logger.debug("at (%e) < a1/10: revert to backtracking a1/10", at)

        # (end of while(True) line-search loop)
    # (end of run())



    def handle_args(self, x_start, dirn, a_max, a_min, a1, func_start, func_old,
                    func_prime_start, maxstep):

        """Verify passed parameters and set appropriate attributes accordingly.

        A suitable value for the initial step-length guess will be either
        verified or calculated, stored in the attribute self.a_start, and
        returned.

        Args:
            The args should be identical to those of self.run().

        Returns:
            The suitable initial step-length guess a_start

        Raises:
            ValueError for problems with arguments

        """

        self.a_max = a_max
        self.a_min = a_min
        self.x_start = x_start
        self.dirn = dirn
        self.func_old = func_old
        self.func_start = func_start
        self.func_prime_start = func_prime_start

        if a_max is None:
            a_max = 2.0

        if a_max < self.tol:
            logger.warning("a_max too small relative to tol. Reverting to "
                           "default value a_max = 2.0 (twice the <ideal> step).")
            a_max = 2.0    # THIS ASSUMES NEWTON/BFGS TYPE BEHAVIOUR!

        if self.a_min is None:
            self.a_min = 1e-10

        if func_start is None:
            logger.debug("Setting func_start")
            self.func_start = self.func(x_start)

        self.phi_prime_start = longsum(self.func_prime_start * self.dirn)
        if self.phi_prime_start >= 0:
            logger.error("Passed direction which is not downhill. Aborting...")
            raise ValueError("Direction is not downhill.")
        elif math.isinf(self.phi_prime_start):
            logger.error("Passed func_prime_start and dirn which are too big. "
                         "Aborting...")
            raise ValueError("func_prime_start and dirn are too big.")

        if a1 is None:
            if func_old is not None:
                # Interpolating a quadratic to func and func_old - see NW
                # equation 3.60
                a1 = 2*(self.func_start - self.func_old)/self.phi_prime_start
                logger.debug("Interpolated quadratic, obtained a1 = %e", a1)
        if a1 is None or a1 > a_max:
            logger.debug("a1 greater than a_max. Reverting to default value "
                           "a1 = 1.0")
            a1 = 1.0
        if a1 is None or a1 < self.tol:
            logger.debug("a1 is None or a1 < self.tol. Reverting to default value "
                           "a1 = 1.0")
            a1 = 1.0
        if a1 is None or a1 < self.a_min:
            logger.debug("a1 is None or a1 < a_min. Reverting to default value "
                           "a1 = 1.0")
            a1 = 1.0

        if maxstep is None:
            maxstep = 0.2
        logger.debug("maxstep = %e", maxstep)
        
        r = np.reshape(dirn, (-1, 3))
        steplengths = ((a1*r)**2).sum(1)**0.5
        maxsteplength = np.max(steplengths)
        if maxsteplength >= maxstep:
            a1 *= maxstep / maxsteplength
            logger.debug("Rescaled a1 to fulfill maxstep criterion")

        self.a_start = a1

        logger.debug("phi_start = %e, phi_prime_start = %e", self.func_start,
                     self.phi_prime_start)
        logger.debug("func_start = %s, self.func_old = %s", self.func_start,
                     self.func_old)
        logger.debug("a1 = %e, a_max = %e, a_min = %e", a1, a_max, self.a_min)

        return a1
