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@@ -0,0 +1,786 @@
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+import numpy
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+
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+def integrate(t,y):
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+#integrate function y (N,n) or (N,) or a scalar tabulated at t (N,) values
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+
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+#compose time and value shift arrays
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+ t0=[x for x in t]
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+ t1=[x for x in t]
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+#t0.insert(0,0)
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+ t0=t0[:-1]
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+ t1=t1[1:]
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+ t0=numpy.array(t0)
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+ t1=numpy.array(t1)
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+ try:
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+ n=y.shape[1]
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+ y0=numpy.matrix.copy(y)
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+ y1=numpy.matrix.copy(y)
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+ except IndexError:
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+ try:
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+ n=len(y)
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+ y0=numpy.outer(numpy.ones(t.shape),y)
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+ y1=numpy.outer(numpy.ones(t.shape),y)
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+ except TypeError:
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+ n=1
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+ y0=y*numpy.outer(numpy.ones(t.shape),numpy.ones(n))
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+ y1=y*numpy.outer(numpy.ones(t.shape),numpy.ones(n))
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+
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+ y0=numpy.delete(y0,-1,axis=0)
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+ y1=numpy.delete(y1,0,axis=0)
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+
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+
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+#integral (trapezoid) updates
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+#(N,n)
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+ dt=numpy.outer(t1-t0,numpy.ones(n))
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+ #print('{} {}'.format(dt.shape,(y0+y1).shape))
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+ d=0.5*dt*(y1+y0)
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+
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+#use cumsum to compute integrals
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+#(N-1,n)
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+ return numpy.cumsum(d,axis=0)
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+
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+
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+def integrateFull(t,Y,axis=1):
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+ #calculate integrals of Y along axis, assume value i of each vector along axis to be calculated at ti
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+
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+#the formula for trapezoid is
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+#2*I=y[n]*t[n]-y[0]*t[0]
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+#+[y[0]*t[1]+y[1]*t[2]+...+y[n-2]*t[n-1]]+
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+#-[y[1]*t[0]+y[2]*t[1]+...+y[n-1]*t[n-2]]=
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+#y*(t1-t0)
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+#where
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+#t0=[t[0],t[0],...,t[n-3],t[n-2]]
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+#t1=[t[1],t[2],...,t[n-1],t[n-1]]
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+ t0=numpy.concatenate((t[0:1],t[:-1]))
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+ t1=numpy.concatenate((t[1:],t[-1:]))
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+ #this works for arbitrary dimension of Y, so some Einstein magic has to be applied
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+ v='abcdef'
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+ n=len(Y.shape)
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+ einsumStr=v[:n]+','+v[axis]+'->'+v[:n]
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+ print('einsum [{}] {} {}'.format(einsumStr,Y.shape,t0.shape))
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+ T=numpy.einsum(einsumStr,numpy.ones(Y.shape),t1-t0)
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+ return 0.5*numpy.sum(Y*T,axis)
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+
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+
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+def skipRedundant(model):
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+ redundant=[r for r in model.scaled]
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+ redundant.append('total')
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+ lut=model.lut
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+ v_sorted=numpy.sort([lut[x] for x in redundant])[::-1]
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+#n=len(Q['lut'])
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+#sort by value
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+ sMap={x:lut[x] for x in lut if x not in redundant}
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+#sMap=dict(sorted(redundantMap.items(),key=lambda item:item[1]))
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+ updatedMap={list(sMap.keys())[i]:i for i in range(len(sMap))}
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+#print(sMap)
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+#print(updatedMap)
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+#return v_sorted
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+ return updatedMap
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+
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+
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+
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+def removeScaled(model,M,mode='matrix'):
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+ originalMap=model.lut
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+ updatedMap=skipRedundant(model)
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+ n=len(updatedMap)
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+#print(skip)
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+ if mode=='matrix':
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+ A=numpy.zeros((n,n))
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+ for c in updatedMap:
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+ i=updatedMap[c]
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+ i0=originalMap[c]
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+ for c1 in updatedMap:
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+ j=updatedMap[c1]
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+ j0=originalMap[c1]
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+ A[i,j]=M[i0,j0]
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+ return A
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+ if mode=='columnsOnly':
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+ A=numpy.zeros((M.shape[0],n))
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+ for c in updatedMap:
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+ i=updatedMap[c]
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+ i0=originalMap[c]
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+ A[:,i]=M[:,i0]
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+ return A
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+ if mode=='vector':
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+ v=numpy.zeros(n)
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+ for c in updatedMap:
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+ i=updatedMap[c]
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+ i0=originalMap[c]
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+ v[i]=M[i0]
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+ return v
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+ return numpy.zeros(0)
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+
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+def getSE(s1):
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+ s2=numpy.multiply(s1,s1)
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+ return numpy.sqrt(numpy.dot(s2,numpy.ones(s1.shape[2])))
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+
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+def removeImVector(v,eps):
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+ for i in range(len(v)):
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+ if numpy.abs(numpy.imag(v[i]))<eps*numpy.abs(numpy.real(v[i])):
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+ v[i]=numpy.real(v[i])
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+ return v
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+
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+def removeImMatrix(A,eps):
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+ f=A.ravel()
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+ f=removeImVector(f,eps)
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+ return f.reshape(A.shape)
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+
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+def solveMatrix(model,tmax,nt=201,t0=0,y0=numpy.array([]), sIn=numpy.array([]),method='full'):
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+ if method=='full':
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+ obj=_solveMatrix(model,tmax,nt,t0,y0,sIn)
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+ if method=='separately':
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+ obj=_solveMatrixSeparately(model,tmax,nt,t0,y0,sIn)
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+
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+ return obj['t'],obj['sol'],obj['se'],obj['s1']
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+
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+def _solveMatrix(model,tmax,nt=201,t0=0,y0=numpy.array([]), sIn=numpy.array([])):
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+ t=numpy.linspace(0,tmax-t0,nt)
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+
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+#solve system Q at time points t for initial values y0
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+#SS is gradient of system nxn matrix M with respect to m parameters p
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+ SS=model.fSS(0)
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+#large (M+1)*N by (M+1)*N matrix
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+ m=len(model.lutSE)
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+ A=removeScaled(model,model.M(0))
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+#adjusted n where only non-terminal(scaled) compartments are counted
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+ n=A.shape[0]
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+ SM=numpy.zeros(((m+1)*n,(m+1)*n))
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+ for k in range(m):
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+#A is on diagonal
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+ SM[k*n:(k+1)*n,k*n:(k+1)*n]=A
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+#on the far right, gradient matrix SS sits
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+ SM[k*n:(k+1)*n,-n:]=removeScaled(model,SS[k])
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+#for original solutions, matrix A is used
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+ SM[-n:,-n:]=A
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+#matrix SM is now of full rank and can be diagonalized
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+#print('{}/{}'.format(numpy.linalg.matrix_rank(SM),(m+1)*n))
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+
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+#RHS
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+#SU has shape mxn
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+#we have to remove scaled columns
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+#Add plain rhs
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+ SU=removeScaled(model,model.Su(0),mode='columnsOnly').flatten()
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+ u=removeScaled(model,model.u(0),mode='vector')
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+ print('{} {}'.format(SU.shape,u.shape))
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+ SU=numpy.concatenate((SU,u))
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+ print(SU.shape)
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+#diagonalize matrix
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+ lam,P=numpy.linalg.eig(SM)
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+#no effect down to eps=1e-2
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+ #eps=1e-4
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+ #print(f'Using eps={eps}')
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+ #lam=removeImVector(lam,eps)
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+ #P=removeImMatrix(P,eps)
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+ P1=numpy.linalg.inv(P)
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+ #P1=removeImMatrix(P1,eps)
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+ D=numpy.diag(lam)
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+
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+#verify
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+#print(numpy.max(P @ D @ P1-M))
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+
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+#shift input to diagonal system
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+ v=P1 @ SU
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+ #also no effect
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+ #maxV=numpy.max(numpy.abs(v))
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+ #v=v*(numpy.abs(v)>eps*maxV)
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+ #v=removeImVector(v,eps)
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+
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+ #print(f'v={v}')
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+ #print(f'lam={lam}')
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+
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+#set initial values if missing
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+ if not y0.size:
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+ y0p=numpy.zeros(n)
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+ else:
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+#should move this to diagonal space
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+ y0p=removeScaled(model,y0,mode='vector')
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+
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+ if not sIn.size:
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+ s0=numpy.zeros(n*m)
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+ else:
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+#sIn is n by m matrix, so transpose before reshaping
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+ s0=numpy.transpose(sIn)
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+ s0=removeScaled(model,s0,mode='columnsOnly')
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+ s0=s0.flatten()
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+ print('s0 {} y0p {}'.format(s0.shape,y0p.shape))
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+ S0=numpy.concatenate((s0,y0p))
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+ S0= P1 @ S0
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+
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+#present results as a (n*(m+1) x N array)
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+#n number of variables/compartments
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+#N number of time points
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+ W=numpy.outer(lam,t)
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+ tE=numpy.ones(t.shape)
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+ V0=numpy.outer(S0,tE)
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+ V=numpy.outer(v/lam,tE)
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+ y1=(V0+V)*numpy.exp(W)-V
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+
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+#convert back to true system
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+ y=P @ y1
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+
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+#reinsert scaled into array
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+#start with y of shape (m+1)*n by N where N is number of time-points and n are only non-scaled compartments
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+#should end up with y of shape (m+1)*n by N, where n is now number of ALL compartments
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+ originalMap=model.lut
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+ updatedMap=skipRedundant(model)
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+ n0=len(originalMap)
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+ n=len(updatedMap)
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+ N=y.shape[1]
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+ sOut=numpy.zeros((N,n0,m+1))
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+ for k in range(m+1):
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+ for c in updatedMap:
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+ i=updatedMap[c]
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+ i0=originalMap[c]
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+ sOut[:,i0,k]=y[k*n+i,:]
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+
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+#print('Shape: {}, n={} N={} m={}'.format(yout.shape,n0,N,m))
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+#equivalent of Sout (N,n,m)
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+#return numpy.transpose(yout).reshape(N,n0,m+1)
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+ sOut=calculateScaled(model,t,sOut,sIn,y0)
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+ sol=sOut[:,:,-1]
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+ s1=sOut[:,:,:-1]
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+ se=getSE(s1)
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+ return {'t':t+t0,'sol':sol,'se':se,'s1':s1,'P':P,'D':D,'SM':SM}
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+
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+
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+
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+
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+def calculateScaled(model,t,sOut,sIn=numpy.zeros(0),y0=numpy.zeros(0)):
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+
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+#update sOut w/ calculated scaled values
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+#sIn,yIn are initial values
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+#sIn is of shape (n,m)
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+#yIn is (n,)
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+#sOut is (N,n,m+1)
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+ lutSE=model.lutSE
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+ lut=model.lut
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+
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+#if reading a model, keep the read lut
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+#lutSE=Q['lutSE']
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+#lut=Q['lut']
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+
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+ m=len(lutSE)
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+ n=len(lut)
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+ N=len(t)
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+
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+ if not sIn.size:
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+ sIn=numpy.zeros((n,m))
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+
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+ if not y0.size:
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+ y0=numpy.zeros(n)
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+
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+ #add column for initial values
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+ sIn=numpy.c_[sIn,y0]
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+
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+
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+#reshape to n*(m+1) by N
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+ y=numpy.zeros((n*(m+1),N))
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+
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+ for k in range(m+1):
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+ for i in range(n):
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+ y[n*k+i,:]=sOut[:,i,k]
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+
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+#full version of SM
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+
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+ SS=model.fSS(0)
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+ A=model.M(0)
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+ SM=numpy.zeros(((m+1)*n,(m+1)*n))
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+ for k in range(m):
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+#A is on diagonal
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+ SM[k*n:(k+1)*n,k*n:(k+1)*n]=A
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+#on the far right, gradient matrix SS sits
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+ SM[k*n:(k+1)*n,-n:]=model.SS[k]
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+
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+ SM[-n:,-n:]=A
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+
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+#full version of RHS
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+ SU=model.Su(0).flatten()
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+ u=model.u(0)
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+#n*(m+1) by N
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+ SU=numpy.outer(numpy.concatenate((SU,u)),numpy.ones(t.shape))
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+
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+#integral, n*(m+1) by N
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+ fI=integrate(t,y)
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+ fU=integrate(t,SU)
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+
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+#apply couplings
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+ fI= SM @ fI
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+
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+#update values; scale compartments to total exposure
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+ iT=lut['total']
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+ fTotal=y0[iT]+fU[m*n+iT,:]
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+ for k in range(m+1):
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+ for c in model.scaled:
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+ i=lut[c]
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+#sOut[1:,i,k]=fI[k*n+i,:]+fU[k*n+i,:]
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+ sOut[1:,i,k]=(sIn[i,k]*y0[iT]+fI[k*n+i,:]+fU[k*n+i,:])/fTotal
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+ sOut[0,i,k]=sIn[i,k]
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+#set total for solution only
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+ sOut[1:,iT,-1]=fTotal
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+ sOut[0,iT,-1]=y0[iT]
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+ return sOut
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+
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+def _solveMatrixSeparately(model,tmax,nt=201,t0=0,y0=numpy.array([]), sIn=numpy.array([])):
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+#sIn (n,m)
|
|
|
|
+#y0 (n,)
|
|
|
|
+ t=numpy.linspace(0,tmax-t0,nt)
|
|
|
|
+ n=len(model.lut)
|
|
|
|
+ m=len(model.lutSE)
|
|
|
|
+ N=len(t)
|
|
|
|
+
|
|
|
|
+ if not y0.size:
|
|
|
|
+ y0=numpy.zeros(n)
|
|
|
|
+
|
|
|
|
+ iT=model.lut['total']
|
|
|
|
+ u0=y0[iT]
|
|
|
|
+ solver=solveUnitObj(model,t,u0)
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+ if not sIn.size:
|
|
|
|
+ sIn=numpy.zeros([n,m])
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+ sOut=numpy.zeros([N,n,m+1])
|
|
|
|
+#y is (N,n)
|
|
|
|
+ #y=solveUnit(model,t,y0,u0,model.u(0))
|
|
|
|
+ y=solver.solve(y0,model.u(0))
|
|
|
|
+ sOut[:,:,-1]=y
|
|
|
|
+#(N,n,1)
|
|
|
|
+ y1=numpy.expand_dims(y,axis=2)
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+#SS (m,n,n)
|
|
|
|
+ SS=model.fSS(0)
|
|
|
|
+#SU (m,n)
|
|
|
|
+ SU=model.Su(0) #m by n
|
|
|
|
+#u (n0,)
|
|
|
|
+ u=model.u(0)
|
|
|
|
+ for p in model.lutSE:
|
|
|
|
+ k=model.lutSE[p]
|
|
|
|
+#SS[k] is (n,n)
|
|
|
|
+#y is (N,n)
|
|
|
|
+#rhs is (N,n)=(n,n) @ (N,n,1)
|
|
|
|
+ rhs=(SS[k] @ y1).squeeze()
|
|
|
|
+#yIn is (n,)
|
|
|
|
+ yIn=sIn[:,k]
|
|
|
|
+#return in (N,n)
|
|
|
|
+# sOut[:,:,k]=solveUnit(model,t,yIn,u0,u,rhs)
|
|
|
|
+ #sOut[:,:,k]=solver.solve(sIn[:,k],SU[k],rhs)
|
|
|
|
+ sOut[:,:,k]=solver.solveS(SS[k],y1,y0,u=u,z0=sIn[:,k],r=SU[k])
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+# break
|
|
|
|
+
|
|
|
|
+ sol=sOut[:,:,-1]
|
|
|
|
+ s1=sOut[:,:,:-1]
|
|
|
|
+ se=getSE(s1)
|
|
|
|
+ return {'t':t+t0,'sol':sol,'se':se,'s1':s1}
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+class solveUnitObj:
|
|
|
|
+
|
|
|
|
+ def __init__(self,model,t,u0):
|
|
|
|
+
|
|
|
|
+ self.model=model
|
|
|
|
+ self.t=t
|
|
|
|
+ self.u0=u0
|
|
|
|
+#some dimensions
|
|
|
|
+ self.originalMap=model.lut
|
|
|
|
+ self.updatedMap=skipRedundant(model)
|
|
|
|
+ self.n0=len(self.originalMap)
|
|
|
|
+ self.n=len(self.updatedMap)
|
|
|
|
+
|
|
|
|
+ self.N=len(t)
|
|
|
|
+
|
|
|
|
+ self.A=removeScaled(model,model.M(0))
|
|
|
|
+
|
|
|
|
+#diagonalize matrix
|
|
|
|
+ self.lam,self.P=numpy.linalg.eig(self.A)
|
|
|
|
+ self.P1=numpy.linalg.inv(self.P)
|
|
|
|
+ D=numpy.diag(self.lam)
|
|
|
|
+ self.D1=numpy.diag(1/self.lam)
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+#next are all (N,n,n)
|
|
|
|
+ self.tE=numpy.ones(t.shape)
|
|
|
|
+ E=numpy.einsum('a,bc',self.tE,numpy.eye(self.n))
|
|
|
|
+ QT=numpy.einsum('a,bc',t,numpy.eye(self.n))
|
|
|
|
+ QTL=numpy.einsum('a,bc',t,D)
|
|
|
|
+ self.W=E*numpy.exp(QTL)
|
|
|
|
+ invL=numpy.einsum('a,bc',self.tE,self.D1)
|
|
|
|
+ self.Q=(self.W-E)*invL
|
|
|
|
+
|
|
|
|
+#we have exp(lam*(t-t')) as Green's function
|
|
|
|
+#construct matrix W1 (N,N,n,n) where the last part is diag(lam)
|
|
|
|
+#W[i,j,k,l]=delta(k,l)*exp(lam_k*(t_i-t'_j))
|
|
|
|
+#delta(i,j) is Kronecker's delta
|
|
|
|
+ T=numpy.outer(t,self.tE)-numpy.outer(self.tE,t)
|
|
|
|
+ T1=numpy.einsum('ab,cd',T,numpy.eye(self.n))
|
|
|
|
+ F=numpy.einsum('ab,cd',T>=0,numpy.eye(self.n))
|
|
|
|
+ L1=numpy.einsum('ab,cd',numpy.ones(T.shape),D)
|
|
|
|
+ self.W1=numpy.zeros(F.shape,dtype='complex')
|
|
|
|
+ self.W1[F>0]=numpy.exp(L1[F>0]*T1[F>0])
|
|
|
|
+
|
|
|
|
+#a matrix with lam_i in rows LR(i,j)=lam(i)
|
|
|
|
+#(N,n,n)
|
|
|
|
+ LR=numpy.einsum('a,b,c',self.tE,self.lam,numpy.ones(self.n))
|
|
|
|
+ LRT=numpy.einsum('a,b,c',t,self.lam,numpy.ones(self.n))
|
|
|
|
+#a matrix with lam_i in columns LC(i,j)=lam(j)
|
|
|
|
+#(N,n,n)
|
|
|
|
+ LC=numpy.einsum('a,b,c',self.tE,numpy.ones(self.n),self.lam)
|
|
|
|
+ LCT=numpy.einsum('a,b,c',t,numpy.ones(self.n),self.lam)
|
|
|
|
+
|
|
|
|
+#a matrix with exp(lam_i) in rows DR(i,j)=exp(lam(i))
|
|
|
|
+#(N,n,n)
|
|
|
|
+ DR=numpy.exp(LRT)
|
|
|
|
+#a matrix with exp(lam_j) in columns DC(i,j)=exp(lam(j))
|
|
|
|
+#(N,n,n)
|
|
|
|
+ DC=numpy.exp(LCT)
|
|
|
|
+
|
|
|
|
+#a diagonal matrix with t*exp(D*t) on diagonal
|
|
|
|
+#(N,n,n)
|
|
|
|
+ self.H=numpy.zeros(self.W.shape,dtype='complex')
|
|
|
|
+ self.H[E>0]=QT[E>0]*numpy.exp(QTL[E>0])
|
|
|
|
+#off diagonal is exp(lam(j))-exp(lam(i))/(lam(j)-lam(i))
|
|
|
|
+ self.H[E==0]=(DC[E==0]-DR[E==0])/(LC[E==0]-LR[E==0])
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+#
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+ def solve(self,y0=numpy.zeros(0),u=numpy.zeros(0),rhs=numpy.zeros(0)):
|
|
|
|
+
|
|
|
|
+#solve system Q at time points t for initial values y0
|
|
|
|
+#u is the time independent nohomogeneous part
|
|
|
|
+#rhs is tabulated non-homogeneous part (N,n)
|
|
|
|
+#u0 is initial accumulated xenobiote
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+#use Green function theorem, since impulse response is simple
|
|
|
|
+#yGREEN=exp(lam*(t-t0)
|
|
|
|
+
|
|
|
|
+#matrix solution works for reduced space where all
|
|
|
|
+#non-trivial components are reduced
|
|
|
|
+
|
|
|
|
+#typical variables are denoted with trailing p (for prime)
|
|
|
|
+#and have a smaller size (fewer compartments) than
|
|
|
|
+#full variables
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+#get the matrix and remove trivial components
|
|
|
|
+#remove trivial components from non-homogeneous parts
|
|
|
|
+ if not u.size:
|
|
|
|
+ u=numpy.zeros(self.n0)
|
|
|
|
+
|
|
|
|
+ up=removeScaled(self.model,u,mode='vector')
|
|
|
|
+
|
|
|
|
+#remove trivial components from initial values
|
|
|
|
+ if not y0.size:
|
|
|
|
+ y0=numpy.zeros(u.shape)
|
|
|
|
+ y0p=removeScaled(self.model,y0,mode='vector')
|
|
|
|
+
|
|
|
|
+#overload w/ rhs
|
|
|
|
+#RHS has a time component
|
|
|
|
+#typically of shape n by N
|
|
|
|
+ if rhs.size:
|
|
|
|
+#to N by n shape
|
|
|
|
+# rhs=rhs.transpose()
|
|
|
|
+#remove trivial components
|
|
|
|
+ rhsp=removeScaled(self.model,rhs,mode='columnsOnly')
|
|
|
|
+#to (N,n,1)
|
|
|
|
+ rhsp=numpy.expand_dims(rhsp,axis=2)
|
|
|
|
+ else:
|
|
|
|
+ rhsp=numpy.zeros(0)
|
|
|
|
+ #print(numpy.linalg.matrix_rank(A))
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+#(n,n) @ (N,n,n) @ (n,n) @ (n,)
|
|
|
|
+#y1 is (N,n)
|
|
|
|
+#sum works for (N,n)+(n,)
|
|
|
|
+ #print(up)
|
|
|
|
+ #print(P1 @ up)
|
|
|
|
+ #print( (W-E)*invL @ P1 @ up)
|
|
|
|
+ y= self.P @ self.W @ self.P1 @ y0p + self.P @ self.Q @ self.P1 @ up
|
|
|
|
+
|
|
|
|
+ if rhsp.size:
|
|
|
|
+
|
|
|
|
+#time dependent component
|
|
|
|
+#(a,b,c,e)=(a,b,c,d) @ (b,d,e)
|
|
|
|
+#(N,N,n,1)=(n,n) @ (N,N,n,n) @ (n,n) @ (N,n,1)
|
|
|
|
+#Y1 is (N,N,n,1)
|
|
|
|
+ Y1=numpy.real(self.P @ self.W1 @ self.P1 @ rhsp)
|
|
|
|
+#to apply Green's theorem, integral along axis=1 should be performed
|
|
|
|
+#(N,n,1)
|
|
|
|
+
|
|
|
|
+ Y2=integrateFull(self.t,Y1,axis=1)
|
|
|
|
+#to remove last dimension, squeeze at the end
|
|
|
|
+#(N,n), same as y1
|
|
|
|
+ y+=Y2.squeeze()
|
|
|
|
+
|
|
|
|
+#back to original system, add trivial compartments
|
|
|
|
+ yOut=numpy.zeros((self.N,self.n0))
|
|
|
|
+
|
|
|
|
+ for c in self.updatedMap:
|
|
|
|
+ i=self.updatedMap[c]
|
|
|
|
+ i0=self.originalMap[c]
|
|
|
|
+ yOut[:,i0]=y[:,i]
|
|
|
|
+
|
|
|
|
+ #return yOut
|
|
|
|
+#here we need full sized y0,u,rhs, so make sure they are not overwritten by reduced versions
|
|
|
|
+ return getScaled(self.model,self.t,yOut,self.u0,y0,u,rhs)
|
|
|
|
+
|
|
|
|
+ def solveS(self,S,y,y0=numpy.zeros(0),u=numpy.zeros(0),\
|
|
|
|
+ z0=numpy.zeros(0),r=numpy.zeros(0)):
|
|
|
|
+
|
|
|
|
+#solve gradient system (S) at time points t
|
|
|
|
+#y (N,n,1) is solution of the system
|
|
|
|
+#y0 (n,) initial values of solution
|
|
|
|
+#u (n,)is the non-homogenous (but constant) part of equation
|
|
|
|
+#z0 (n,)initial values of gradients
|
|
|
|
+#r (n,) is the time independent gradient of nonhomogenous part
|
|
|
|
+
|
|
|
|
+#use Green function theorem, since impulse response is simple
|
|
|
|
+#yGREEN=exp(lam*(t-t0) and integrate it for exponentail solutions
|
|
|
|
+
|
|
|
|
+#matrix solution works for reduced space where all
|
|
|
|
+#non-trivial components are reduced
|
|
|
|
+
|
|
|
|
+#typical variables are denoted with trailing p (for prime)
|
|
|
|
+#and have a smaller size (fewer compartments) than
|
|
|
|
+#full variables
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+#get the matrix and remove trivial components
|
|
|
|
+
|
|
|
|
+#remove trivial components from initial values
|
|
|
|
+ if not y0.size:
|
|
|
|
+ y0=numpy.zeros(self.n0)
|
|
|
|
+ y0p=removeScaled(self.model,y0,mode='vector')
|
|
|
|
+
|
|
|
|
+#remove trivial components from non-homogenuous part of base equation
|
|
|
|
+ if not u.size:
|
|
|
|
+ u=numpy.zeros(y0.shape)
|
|
|
|
+ up=removeScaled(self.model,u,mode='vector')
|
|
|
|
+
|
|
|
|
+#remove trivial components from gradient of non-homogenous part
|
|
|
|
+ if not r.size:
|
|
|
|
+ r=numpy.zeros(self.n0)
|
|
|
|
+ rp=removeScaled(self.model,r,mode='vector')
|
|
|
|
+
|
|
|
|
+#remove trivial components from initial values of gradient
|
|
|
|
+ if not z0.size:
|
|
|
|
+ z0=numpy.zeros(r.shape)
|
|
|
|
+ z0p=removeScaled(self.model,z0,mode='vector')
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+ Sp=removeScaled(self.model,S)
|
|
|
|
+#Spp is nearly diagonal in (n,n)
|
|
|
|
+ Spp=self.P1 @ Sp @ self.P
|
|
|
|
+#converted to time space for H multiplication
|
|
|
|
+#(N,n,n)
|
|
|
|
+ HS= numpy.einsum('a,bc',self.tE,Spp) * self.H
|
|
|
|
+
|
|
|
|
+#z=P @ W @ P1 @ z0 + P @ Q @ P1 r +
|
|
|
|
+# + P @ (S * H) @ P1 @ y0 + P @ (S * H) @ D1 @ P1 @ u +P @ S @ Q @ D1 @ P1 @ u
|
|
|
|
+#(n,n) @ (N,n,n) @ (n,n) @ (n,)
|
|
|
|
+#y1 is (N,n)
|
|
|
|
+#sum works for (N,n)+(n,)
|
|
|
|
+
|
|
|
|
+ z1 = self.P @ self.W @ self.P1 @ z0p
|
|
|
|
+ z2 = self.P @ self.Q @ self.P1 @ rp
|
|
|
|
+
|
|
|
|
+#intermediate variable for speed-up
|
|
|
|
+#(n,n) @ (n,n) @(n,)
|
|
|
|
+ _f=self.D1 @ self.P1 @ up
|
|
|
|
+
|
|
|
|
+ #combine above for speed-up
|
|
|
|
+#(n,n) @ (N,n,n) @ ( (n,n) @ (n,) + (n,) )
|
|
|
|
+ z3 = self.P @ HS @ (self.P1 @ y0p + _f)
|
|
|
|
+#(n,n) @ (n,n) @ (N,n,n) @ (n,)
|
|
|
|
+ z4 = self.P @ self.Q @ Spp @ _f
|
|
|
|
+
|
|
|
|
+ z=z1+z2+(z3-z4)
|
|
|
|
+
|
|
|
|
+#back to original system, add trivial compartments
|
|
|
|
+ sOut=numpy.zeros((self.N,self.n0))
|
|
|
|
+
|
|
|
|
+ for c in self.updatedMap:
|
|
|
|
+ i=self.updatedMap[c]
|
|
|
|
+ i0=self.originalMap[c]
|
|
|
|
+ sOut[:,i0]=z[:,i]
|
|
|
|
+
|
|
|
|
+ #return yOut
|
|
|
|
+#here we need full sized y0,u,rhs, so make sure they are not overwritten by reduced versions
|
|
|
|
+ #y = self.P @ self. W @ self.P1 @ y + self.P @ self.Q @ self.P1 @ u
|
|
|
|
+ #(N,n0) = (n0,n0) @ (N,n0,1)
|
|
|
|
+ rhs = (S @ y).squeeze()
|
|
|
|
+ return getScaled(self.model,self.t,sOut,self.u0,z0,r,rhs)
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+def solveUnit(model,t,y0=numpy.zeros(0),u0=0,u=numpy.zeros(0),rhs=numpy.zeros(0)):
|
|
|
|
+#solve system Q at time points t for initial values y0
|
|
|
|
+#u is the time independent nohomogeneous part
|
|
|
|
+#rhs is tabulated non-homogeneous part (N,n)
|
|
|
|
+#u0 is initial accumulated xenobiote
|
|
|
|
+
|
|
|
|
+#use Green function theorem, since impulse response is simple
|
|
|
|
+#yGREEN=exp(lam*(t-t0)
|
|
|
|
+
|
|
|
|
+#some dimensions
|
|
|
|
+ originalMap=model.lut
|
|
|
|
+ updatedMap=skipRedundant(model)
|
|
|
|
+ n0=len(originalMap)
|
|
|
|
+ n=len(updatedMap)
|
|
|
|
+ N=len(t)
|
|
|
|
+
|
|
|
|
+#matrix solution works for reduced space where all
|
|
|
|
+#non-trivial components are reduced
|
|
|
|
+
|
|
|
|
+#typical variables are denoted with trailing p (for prime)
|
|
|
|
+#and have a smaller size (fewer compartments) than
|
|
|
|
+#full variables
|
|
|
|
+
|
|
|
|
+#get the matrix and remove trivial components
|
|
|
|
+ A=removeScaled(model,model.M(0))
|
|
|
|
+#remove trivial components from non-homogeneous parts
|
|
|
|
+ if not u.size:
|
|
|
|
+ u=numpy.zeros(n0)
|
|
|
|
+
|
|
|
|
+ up=removeScaled(model,u,mode='vector')
|
|
|
|
+
|
|
|
|
+#remove trivial components from initial values
|
|
|
|
+ if not y0.size:
|
|
|
|
+ y0=numpy.zeros(u.shape)
|
|
|
|
+ y0p=removeScaled(model,y0,mode='vector')
|
|
|
|
+
|
|
|
|
+#overload w/ rhs
|
|
|
|
+#RHS has a time component
|
|
|
|
+#typically of shape n by N
|
|
|
|
+ if rhs.size:
|
|
|
|
+#to N by n shape
|
|
|
|
+# rhs=rhs.transpose()
|
|
|
|
+#remove trivial components
|
|
|
|
+ rhsp=removeScaled(model,rhs,mode='columnsOnly')
|
|
|
|
+#to (N,n,1)
|
|
|
|
+ rhsp=numpy.expand_dims(rhsp,axis=2)
|
|
|
|
+ else:
|
|
|
|
+ rhsp=numpy.zeros(0)
|
|
|
|
+ #print(numpy.linalg.matrix_rank(A))
|
|
|
|
+
|
|
|
|
+#diagonalize matrix
|
|
|
|
+ lam,P=numpy.linalg.eig(A)
|
|
|
|
+ P1=numpy.linalg.inv(P)
|
|
|
|
+ D=numpy.diag(lam)
|
|
|
|
+
|
|
|
|
+#next are all (N,n,n)
|
|
|
|
+ W=numpy.exp(numpy.einsum('a,bc',t,numpy.diag(lam)))
|
|
|
|
+ tE=numpy.ones(t.shape)
|
|
|
|
+ invL=numpy.einsum('a,bc',tE,numpy.diag(1/lam))
|
|
|
|
+ E=numpy.ones(W.shape)
|
|
|
|
+
|
|
|
|
+#(n,n) @ (N,n,n) @ (n,n) @ (n,)
|
|
|
|
+#y1 is (N,n)
|
|
|
|
+#sum works for (N,n)+(n,)
|
|
|
|
+ #print(up)
|
|
|
|
+ #print(P1 @ up)
|
|
|
|
+ #print( (W-E)*invL @ P1 @ up)
|
|
|
|
+ y= y0p + P @ ((W-E)*invL) @ P1 @ up
|
|
|
|
+
|
|
|
|
+ if rhsp.size:
|
|
|
|
+
|
|
|
|
+#time dependent component
|
|
|
|
+#t-t'
|
|
|
|
+#we have exp(lam*(t-t')) as Green's function
|
|
|
|
+#construct matrix (N,N,n,n) where the last part is diag(lam)
|
|
|
|
+#W[i,j,k,l]=delta(k,l)*exp(lam_k*(t_i-t'_j))
|
|
|
|
+#delta(i,j) is Kronecker's delta
|
|
|
|
+ T=numpy.outer(t,tE)-numpy.outer(tE,t)
|
|
|
|
+ T1=numpy.einsum('ab,cd',T,numpy.eye(n))
|
|
|
|
+ F=numpy.einsum('ab,cd',T>=0,numpy.eye(n))
|
|
|
|
+ L1=numpy.einsum('ab,cd',numpy.ones(T.shape),numpy.diag(lam))
|
|
|
|
+ W1=numpy.zeros(F.shape,dtype='complex')
|
|
|
|
+ W1[F>0]=numpy.exp(L1[F>0]*T1[F>0])
|
|
|
|
+#(a,b,c,e)=(a,b,c,d) @ (b,d,e)
|
|
|
|
+#(N,N,n,1)=(n,n) @ (N,N,n,n) @ (n,n) @ (N,n,1)
|
|
|
|
+#Y1 is (N,N,n,1)
|
|
|
|
+ Y1=P @ W1 @ P1 @ rhsp
|
|
|
|
+#to apply Green's theorem, integral along axis=1 should be performed
|
|
|
|
+#(N,n,1)
|
|
|
|
+
|
|
|
|
+ Y2=integrateFull(t,Y1,axis=1)
|
|
|
|
+#to remove last dimension, squeeze at the end
|
|
|
|
+#(N,n), same as y1
|
|
|
|
+ y+=Y2.squeeze()
|
|
|
|
+
|
|
|
|
+#back to original system, add trivial compartments
|
|
|
|
+ yOut=numpy.zeros((N,n0))
|
|
|
|
+
|
|
|
|
+ for c in updatedMap:
|
|
|
|
+ i=updatedMap[c]
|
|
|
|
+ i0=originalMap[c]
|
|
|
|
+ yOut[:,i0]=y[:,i]
|
|
|
|
+
|
|
|
|
+#here we need full sized y0,u,rhs, so make sure they are not overwritten by reduced versions
|
|
|
|
+ return getScaled(model,t,yOut,u0,y0,u,rhs)
|
|
|
|
+
|
|
|
|
+def getTotal(model,t,u0=0):
|
|
|
|
+ u=model.u(0)
|
|
|
|
+ iT=model.lut['total']
|
|
|
|
+ U=u[iT]
|
|
|
|
+#*numpy.ones(t.shape)
|
|
|
|
+ fU=numpy.zeros(t.shape)
|
|
|
|
+ fU[1:]=u0+integrate(t,U).squeeze()
|
|
|
|
+ fU[0]=u0
|
|
|
|
+ return fU
|
|
|
|
+
|
|
|
|
+
|
|
|
|
+def getScaled(model,t,y,u0=0,y0=numpy.zeros(0),u=numpy.zeros(0),rhs=numpy.zeros(0)):
|
|
|
|
+#update y with scaled containers, which were excluded from direct calculation to make M of full rank
|
|
|
|
+#u has shape (n,)
|
|
|
|
+#rhs has shape (N,n)
|
|
|
|
+#y is (N,n)
|
|
|
|
+ M=model.M(0)
|
|
|
|
+
|
|
|
|
+#integrate input
|
|
|
|
+#(N-1,n)
|
|
|
|
+ fI=integrate(t,y)
|
|
|
|
+
|
|
|
|
+#assemble non-homogenous part of equation
|
|
|
|
+ if not rhs.size:
|
|
|
|
+ rhs=numpy.zeros(y.shape[1])
|
|
|
|
+ if u.size:
|
|
|
|
+#rhs is either (n,) or (N,n) so adding (n,) should work
|
|
|
|
+ rhs+=u
|
|
|
|
+
|
|
|
|
+#(N-1,n) even if rhs is (n,)
|
|
|
|
+ fU=integrate(t,rhs)
|
|
|
|
+
|
|
|
|
+#apply coupling
|
|
|
|
+#(N-1,n)
|
|
|
|
+ fI=(M @ numpy.expand_dims(fI,axis=2)).squeeze()
|
|
|
|
+
|
|
|
|
+#find initial values
|
|
|
|
+#(n,)
|
|
|
|
+ if not y0.size:
|
|
|
|
+ y0=numpy.zeros(u.shape)
|
|
|
|
+
|
|
|
|
+#get starting value for fTotal
|
|
|
|
+#(N-1,)
|
|
|
|
+ fTotal=getTotal(model,t,u0)
|
|
|
|
+
|
|
|
|
+#update solutions with scaled compartments
|
|
|
|
+ for c in model.scaled:
|
|
|
|
+ i=model.lut[c]
|
|
|
|
+ y[1:,i]=(u0*y0[i]+fI[:,i]+fU[:,i])/fTotal[1:]
|
|
|
|
+ y[0,i]=y0[i]
|
|
|
|
+
|
|
|
|
+ iT=model.lut['total']
|
|
|
|
+ y[:,iT]=fTotal
|
|
|
|
+
|
|
|
|
+#(N,n)
|
|
|
|
+
|
|
|
|
+ return y
|
|
|
|
+
|