"""Module contain algorithms for (burdensome) calculations. There is no typechecking of any kind here, just focus on speed """ import math from scipy.linalg import svd,inv from scipy import dot,empty,eye,newaxis,zeros,sqrt,diag,\ apply_along_axis,mean,ones,randn,empty_like,outer,c_,\ rand,sum,cumsum,matrix def pca(a, aopt, scale='scores', mode='normal'): """ Principal Component Analysis model mode: -- fast : returns smallest dim scaled (T for n<=m, P for n>m ) -- normal : returns all model params and residuals after aopt comp -- detailed : returns all model params and all residuals """ m, n = a.shape if m*3>n: u, s, v = esvd(a) else: u, s, vt = svd(a, full_matrices=0) v = vt.T eigvals = (1./m)*s T = u*s T = T[:,:aopt] P = v[:,:aopt] if scale=='loads': tnorm = apply_along_axis(vnorm, 0, T) T = T/tnorm P = P*tnorm if mode == 'fast': return {'T':T, 'P':P} if mode=='detailed': """Detailed mode returns residual matrix for all comp. That is E, is a three-mode matrix: (amax, m, n) """ E = empty((aopt, m, n)) for ai in range(aopt): e = a - dot(T[:,:ai+1], P[:,:ai+1].T) E[ai,:,:] = e.copy() else: E = a - dot(T,P.T) return {'T':T, 'P':P, 'E':E} def pcr(a, b, aopt=2, scale='scores', mode='normal'): """Returns Principal component regression model.""" m, n = a.shape try: k, l = b.shape except: k = b.shape[0] l = 1 B = empty((aopt, n, l)) U, s, Vt = svd(a, full_matrices=True) T = U*s T = T[:,:aopt] P = Vt[:aopt,:].T Q = dot(dot(inv(dot(T.T, T)), T.T), b).T for i in range(aopt): ti = T[:,:i+1] r = dot(dot(inv(dot(ti.T,ti)), ti.T), b) B[i] = dot(P[:,:i+1], r) E = a - dot(T, P.T) F = b - dot(T, Q.T) return {'T':T, 'P':P,'Q': Q, 'B':B, 'E':E, 'F':F} def pls(a, b, aopt=2, scale='scores', mode='normal', ab=None): """Kernel pls for tall/wide matrices. Fast pls for calibration. Only inefficient for many Y-vars. """ m, n = a.shape if ab!=None: mm, l = m_shape(ab) else: k, l = m_shape(b) W = empty((n, aopt)) P = empty((n, aopt)) R = empty((n, aopt)) Q = empty((l, aopt)) T = empty((m, aopt)) B = empty((aopt, n, l)) if ab==None: ab = dot(a.T, b) for i in range(aopt): if ab.shape[1]==1: w = ab.reshape(n, l) else: u, s, vh = svd(dot(ab.T, ab)) w = dot(ab, u[:,:1]) w = w/vnorm(w) r = w.copy() if i>0: for j in range(0,i,1): r = r - dot(P[:,j].T, w)*R[:,j][:,newaxis] t = dot(a, r) tt = vnorm(t)**2 p = dot(a.T, t)/tt q = dot(r.T, ab).T/tt ab = ab - dot(p, q.T)*tt T[:,i] = t.ravel() W[:,i] = w.ravel() P[:,i] = p.ravel() R[:,i] = r.ravel() if mode=='fast' and i==aopt-1: if scale=='loads': tnorm = apply_along_axis(vnorm, 0, T) T = T/tnorm W = W*tnorm return {'T':T, 'W':W} Q[:,i] = q.ravel() B[i] = dot(R[:,:i+1], Q[:,:i+1].T) if mode=='detailed': E = empty((aopt, m, n)) F = empty((aopt, k, l)) for i in range(1, aopt+1, 1): E[i-1] = a - dot(T[:,:i], P[:,:i].T) F[i-1] = b - dot(T[:,:i], Q[:,:i].T) else: E = a - dot(T[:,:aopt], P[:,:aopt].T) F = b - dot(T[:,:aopt], Q[:,:aopt].T) if scale=='loads': tnorm = apply_along_axis(vnorm, 0, T) T = T/tnorm W = W*tnorm Q = Q*tnorm P = P*tnorm return {'B':B, 'Q':Q, 'P':P, 'T':T, 'W':W, 'R':R, 'E':E, 'F':F} def w_simpls(aat, b, aopt): """ Simpls for wide matrices. Fast pls for crossval, used in calc rmsep for wide X There is no P,W. T is normalised """ bb = b.copy() m, m = aat.shape U = empty((m, aopt)) T = empty((m, aopt)) H = empty((m, aopt)) #just like W in simpls PROJ = empty((m, aopt)) #just like R in simpls for i in range(aopt): u, s, vh = svd(dot(dot(b.T, aat), b), full_matrices=0) u = dot(b, u[:,:1]) #y-factor scores U[:,i] = u.ravel() t = dot(aat, u) t = t/vnorm(t) T[:,i] = t.ravel() h = dot(aat, t) #score-weights H[:,i] = h.ravel() PROJ[:,:i+1] = dot(T[:,:i+1], inv(dot(T[:,:i+1].T, H[:,:i+1])) ) if iY :input: X : data matrix (m, n) Y : data matrix (m, l) Z : data matrix (n, o) :output: T : X-scores W : X-weights/Z-weights P : X-loadings Q : Y-loadings U : X-Y relation L : Z-scores K : Z-loads B : Regression coefficients X->Y b0: Regression coefficient intercept evx : X-explained variance evy : Y-explained variance evz : Z-explained variance :Notes: """ if mean_ctr!=None: xctr, yctr, zctr = mean_ctr X, mnX = center(X, xctr) Y, mnY = center(Y, xctr) Z, mnZ = center(Z, zctr) varX = pow(X, 2).sum() varY = pow(Y, 2).sum() varZ = pow(Z, 2).sum() m, n = X.shape k, l = Y.shape u, o = Z.shape # initialize U = empty((k, a_max)) Q = empty((l, a_max)) T = empty((m, a_max)) W = empty((n, a_max)) P = empty((n, a_max)) K = empty((o, a_max)) L = empty((u, a_max)) var_x = empty((a_max,)) var_y = empty((a_max,)) var_z = empty((a_max,)) for a in range(a_max): if verbose: print "\n Working on comp. %s" %a u = Y[:,:1] diff = 1 MAX_ITER = 100 lim = 1e-5 niter = 0 while (diff>lim and niter=n: data = dot(data.T, data) u, s, vt = svd(data) u = dot(data, vt.T) v = vt.T for i in xrange(n): s[i] = vnorm(u[:,i]) u[:,i] = u[:,i]/s[i] else: data = dot(data, data.T) data = (data + data.T)/2.0 u, s, vt = svd(data) v = dot(u.T, data) for i in xrange(m): s[i] = vnorm(v[i,:]) v[i,:] = v[i,:]/s[i] return u, s, v.T def vnorm(x): # assume column arrays (or vectors) return math.sqrt(dot(x.T, x)) def center(a, axis): # 0 = col center, 1 = row center, 2 = double center # -1 = nothing if axis==-1: mn = zeros((a.shape[1],)) elif axis==0: mn = a.mean(0) elif axis==1: mn = a.mean(1)[:,newaxis] elif axis==2: mn = a.mean(0) + a.mean(1)[:,newaxis] - a.mean() else: raise IOError("input error: axis must be in [-1,0,1,2]") return a - mn, mn