Commit 4a564531 by Pieter van Velde

### git error

parents 00c9671c 091ba0a1
 import numpy as np <<<<<<< HEAD def add_bead(pos, n, T_dim): phi = np.linspace(0, 2*np.pi - (2/n)*np.pi, n) E = np.zeros(n) ... ... @@ -18,11 +19,49 @@ def add_bead(pos, n, T_dim): r = np.sqrt(rx**2 + ry**2) r[r==0] = np.nan E[i] = np.sum(4*((1/r)**12 - (1/r)**6)) ======= def add_bead(pos, n, T_dim, j, w_jl, w_l): # Standard phi, KAN NAAR MAIN.PY phi_0 = np.linspace(0, 2 * np.pi - (2 / n) * np.pi, n) # Calculate energy of different angles. phi = phi_0 + (1 - 2 * np.random.rand(n)) * np.pi / n pos_new = np.zeros([n, 2]) pos_new[:, 0] = pos[j - 1, 0] + np.cos(phi) pos_new[:, 1] = pos[j - 1, 1] + np.sin(phi) rx = np.zeros([n, j]) ry = np.zeros([n, j]) for i in range(n): rx[i, :] = pos_new[i, 0] - pos[0:j, 0] ry[i, :] = pos_new[i, 1] - pos[0:j, 1] print('rx = ', rx) r = np.sqrt(rx ** 2 + ry ** 2) r[r == 0] = np.nan E = np.sum(4 * ((1 / r) ** 12 - (1 / r) ** 6), axis=1) print('E = ', E) # for i in range(n): # phi = phi_0 + (1 - 2 * np.random.rand(n)) * np.pi / n # pos_new = np.zeros(2) # pos_new[0] = pos[j - 1, 0] + np.cos(phi[i]) # pos_new[1] = pos[j - 1, 1] + np.sin(phi[i]) # rx = pos_new[0] - pos[0:j, 0] # ry = pos_new[1] - pos[0:j, 1] # r = np.sqrt(rx ** 2 + ry ** 2) # r[r == 0] = np.nan # E[i] = np.sum(4 * ((1 / r) ** 12 - (1 / r) ** 6)) # print('E = ', E) w = np.exp(-E / T_dim) #if w == NaN: #print('w = ', w) w[np.isnan(w)] = 0 >>>>>>> 091ba0a1b4fdbe4d384f668da66d4166c26ff066 w = np.exp(-E/T_dim) w[np.isnan(w)]=0 w_tot = np.sum(w) <<<<<<< HEAD P = w/w_tot ... ... @@ -31,5 +70,22 @@ def add_bead(pos, n, T_dim): pos = np.r_[pos, new] ======= if w_tot == 0: print('Help, I have nowhere to go') print('w_tot = ', w_tot) sys.exit() P = w / w_tot print('p = ', P) final_phi = np.random.choice(phi, p=P) pos[j] = np.array([[pos[j - 1, 0] + np.cos(final_phi), pos[j - 1, 1] + np.sin(final_phi)]]) w_idx = np.where(phi == final_phi) print('w_idx = ', w_idx[0]) w_jl = w_jl * w[w_idx[0]] w_l = w_l * w_tot >>>>>>> 091ba0a1b4fdbe4d384f668da66d4166c26ff066 return pos \ No newline at end of file
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