def optmizestringcg(X, Y, E, S, h):
#the string is optimized by cg method
S1, S_new = [], []
n = len(S)
dx = list(range(n))
dy = list(range(n))
inter = xalglib.spline2dbuildbicubicv(X, len(X), Y, len(Y), E, 1)
#steep descent step
for i in range(n):
Ener, dx[i], dy[i], dxy = xalglib.spline2ddiff(inter, S[i][0], S[i][1])
S1.append([S[i][0] - h * dx[i], S[i][1] - h * dy[i]])
#orthogonal step
for i in range(n):
Ener, Dx, Dy, Dxy = xalglib.spline2ddiff(inter, S1[i][0], S1[i][1])
a = Dx * dx[i] + Dy * dy[i]
b = dx[i]**2 + dy[i]**2
lamda = a / b
D1x = Dx - lamda * dx[i]
D1y = Dy - lamda * dy[i]
S_new.append([S1[i][0] - h * D1x, S1[i][1] - h * D1y])
return S_new
def optmizestringsd(X, Y, E, S, h):
#the string is optimized by sd method
S_new = []
inter = xalglib.spline2dbuildbicubicv(X, len(X), Y, len(Y), E, 1)
for coor in S:
Ener, dx, dy, dxy = xalglib.spline2ddiff(inter, coor[0], coor[1])
S_new.append([coor[0] - h * dx, coor[1] - h * dy])
return S_new
def printresult(FILE, S, X, Y, E):
#print all the relative results
inter = xalglib.spline2dbuildbicubicv(X, len(X), Y, len(Y), E, 1)
for coor in S:
E_new = xalglib.spline2dcalcv(inter, coor[0], coor[1])
string = str(coor[0]) + " " + str(coor[1]) + " " + str(
E_new[0]) + "\n"
FILE.write(string)
def OptimizeString(X,Y,E,S,h): S_new = [] N_x = len(X) N_y = len(Y) inter = xalglib.spline2dbuildbicubicv(X, N_x, Y, N_y, E, 1) for coor in S: Ener, dx, dy, dxy = xalglib.spline2ddiff(inter, coor[0], coor[1]) # dx = dE/dx, dy = dE/dy S_new.append([coor[0]-h*dx, coor[1]-h*dy]) return S_new
def PrintResult(File, S, X, Y, E):
S_new = []
N_x = len(X)
N_y = len(Y)
inter = xalglib.spline2dbuildbicubicv(X, N_x, Y, N_y, E, 1)
for coor in S:
Ener = xalglib.spline2dcalcv(inter, coor[0], coor[1])
string = str(coor[0]) + " " + str(coor[1]) + " " + str(
Ener[0]) + "\n"
File.write(string)
def build_2d_bicubic_spline(self, x, m, y, n, z, d):
self.bicubicv2d = xalglib.spline2dbuildbicubicv(x, m, y, n, z, d)