cctbx.examples.structure_factor_derivatives module

class cctbx.examples.structure_factor_derivatives.curvatures(uu, uw)

Bases: object

class cctbx.examples.structure_factor_derivatives.gradients(xyz, u, w, fp, fdp)

Bases: parameters

cctbx.examples.structure_factor_derivatives.pack_gradients(grads)

cctbx.examples.structure_factor_derivatives.pack_parameters(params)

class cctbx.examples.structure_factor_derivatives.parameters(xyz, u, w, fp, fdp)

Bases: object

as_g_alpha(hkl, d_star_sq)

as_list()

class cctbx.examples.structure_factor_derivatives.structure_factor(hkl, d_star_sq, params)

Bases: object

as_exp_i_sum()

d2_g_alpha_d_params()

Mathematica:

alpha = 2 Pi {h,k,l}.{x,y,z} g = w Exp[-2 Pi^2 u dss] D[alpha,x,x]; D[alpha,x,y]; D[alpha,x,z]; D[g,x,u]; D[g,x,w]” D[alpha,y,x]; D[alpha,y,y]; D[alpha,y,z]; D[g,y,u]; D[g,y,w]” D[alpha,z,x]; D[alpha,z,y]; D[alpha,z,z]; D[g,z,u]; D[g,z,w]” D[alpha,u,x]; D[alpha,u,y]; D[alpha,u,z]; D[g,u,u]; D[g,u,w]” D[alpha,w,x]; D[alpha,w,y]; D[alpha,w,z]; D[g,w,u]; D[g,w,w]”

This curvature matrix is symmetric. All D[alpha, x|y|z, x|y|z|u|w] are 0.

D[g,u,u] = (4 dss^2 Pi^4) w Exp[-2 Pi^2 u dss] D[g,u,w] = (-2 dss Pi^2) Exp[-2 Pi^2 u dss] D[g,w,w] = 0

d2_target_d_params(target)

Combined application of chain rule and product rule. d_target_d_.. matrix:

aa ag a’ a” ga gg g’ g” ‘a ‘g ‘’ ‘” “a “g “’ “”

Block in resulting matrix:

xx xy xz xu xw x’ x” yx yy yz yu yw y’ y” zx zy zz zu zw z’ z” ux uy uz uu uw ‘’ ‘” wx wy wz wu ww “’ “” ‘x ‘y ‘z ‘u ‘w ‘’ ‘” “x “y “z “u “w “’ “”

d_g_alpha_d_params()

Mathematica: alpha = 2 Pi {h,k,l}.{x,y,z} g = w Exp[-2 Pi^2 u dss] D[alpha,x]; D[alpha,y]; D[alpha,z]; D[g,u]; D[g,w]”

d_target_d_params(target)

f()