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Imports: pi, Float64, zeros
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Calculate the ri function components. Calculated: Dipolar J(w) components. CSA J(w) components. Pre-calculated: Rex constant components. Dipolar constant components. CSA constant components. |
Calculate the ri function components. Calculated: Dipolar J(w) components. CSA J(w) components. Rex constant components. Pre-calculated: Dipolar constant components. CSA constant components. |
Calculate the ri function components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA J(w) components. Pre-calculated: Rex constant components. CSA constant components. |
Calculate the ri function components. Calculated: Dipolar J(w) components. CSA constant components. CSA J(w) components. Pre-calculated: Rex constant components. Dipolar constant components. |
Calculate the ri function components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA constant components. CSA J(w) components. Pre-calculated: Rex constant components. |
Calculate the ri function components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA J(w) components. Rex constant components. Pre-calculated: CSA constant components. |
Calculate the ri function components. Calculated: Dipolar J(w) components. CSA constant components. CSA J(w) components. Rex constant components. Pre-calculated: Dipolar constant components. |
Calculate the ri function components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA constant components. CSA J(w) components. Rex constant components. Pre-calculated: None. |
Calculate the dri gradient components. Calculated: Dipolar J(w) components. CSA J(w) components. Pre-calculated: Rex constant components. Dipolar constant components. CSA constant components. |
Calculate the dri gradient components. Calculated: Dipolar J(w) components. CSA J(w) components. Rex constant components. Pre-calculated: Dipolar constant components. CSA constant components. |
Calculate the dri gradient components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA J(w) components. Pre-calculated: Rex constant components. CSA constant components. |
Calculate the dri gradient components. Calculated: Dipolar J(w) components. CSA constant components. CSA J(w) components. Pre-calculated: Rex constant components. Dipolar constant components. |
Calculate the dri gradient components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA constant components. CSA J(w) components. Pre-calculated: Rex constant components. |
Calculate the dri gradient components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA J(w) components. Rex constant components. Pre-calculated: CSA constant components. |
Calculate the dri gradient components. Calculated: Dipolar J(w) components. CSA constant components. CSA J(w) components. Rex constant components. Pre-calculated: Dipolar constant components. |
Calculate the dri gradient components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA constant components. CSA J(w) components. Rex constant components. Pre-calculated: None. |
Calculate the d2ri Hessian components. Calculated: Dipolar J(w) components. CSA J(w) components. Pre-calculated: Rex constant components. Dipolar constant components. CSA constant components. |
Calculate the d2ri Hessian components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA J(w) components. Pre-calculated: Rex constant components. CSA constant components. |
Calculate the d2ri Hessian components. Calculated: Dipolar J(w) components. CSA constant components. CSA J(w) components. Pre-calculated: Rex constant components. Dipolar constant components. |
Calculate the d2ri Hessian components. Calculated: Dipolar constant components. Dipolar J(w) components. CSA constant components. CSA J(w) components. Pre-calculated: Rex constant components. |
Calculate the fixed component of the dipolar constant. / mu0 \ 2 dip_const_fixed = | ---- | . (gH.gN.h_bar)**2 \ 4.pi / |
Calculate the fixed component of the CSA constants. wN**2 csa_const_fixed = ----- 3 |
Calculate the dipolar constant. Dipolar constant ~~~~~~~~~~~~~~~~ 1 / mu0 \ 2 (gH.gN.h_bar)**2 dip_const_func = - . | ---- | . ---------------- 4 \ 4.pi / <r**6> |
Calculate the derivative of the dipolar constant. Dipolar constant gradient ~~~~~~~~~~~~~~~~~~~~~~~~~ 3 / mu0 \ 2 (gH.gN.h_bar)**2 dip_const_grad = - - . | ---- | . ---------------- 2 \ 4.pi / <r**7> |
Calculate the second derivative of the dipolar constant. Dipolar constant Hessian ~~~~~~~~~~~~~~~~~~~~~~~~ 21 / mu0 \ 2 (gH.gN.h_bar)**2 dip_const_hess = -- . | ---- | . ---------------- 2 \ 4.pi / <r**8> |
Calculate the CSA constant. CSA constant ~~~~~~~~~~~~ (wN.csa)**2 csa_const_func = ----------- 3 |
Calculate the derivative of the CSA constant. CSA constant gradient ~~~~~~~~~~~~~~~~~~~~~ 2.wN**2.csa csa_const_grad = ----------- 3 |
Calculate the second derivative of the CSA constant. CSA constant Hessian ~~~~~~~~~~~~~~~~~~~~ 2.wN**2 csa_const_hess = ------- 3 |
Calculate the Rex value. Rex constant ~~~~~~~~~~~~ rex_const_func = rhoex * wH**2 |
Calculate the Rex gradient. Rex gradient ~~~~~~~~~~~~ rex_const_grad = wH**2 |
Calculate the R1 dipolar constant components. dip_const_func / 2 dip_const_grad / 2 dip_const_hess / 2 |
Calculate the R1 CSA constant components. csa_const_func csa_const_grad csa_const_hess |
Calculate the R2 CSA constant. components csa_const_func / 6 csa_const_grad / 6 csa_const_hess / 6 |
Calculate the R1 dipolar J(w) components. dip_Jw_R1_func = J(wH-wN) + 3J(wN) + 6J(wH+wN) dJ(wH-wN) dJ(wN) dJ(wH+wN) dip_Jw_R1_grad = --------- + 3 . ------ + 6 . --------- dJw dJw dJw d2J(wH-wN) d2J(wN) d2J(wH+wN) dip_Jw_R1_hess = ---------- + 3 . --------- + 6 . ---------- dJwi.dJwj dJwi.dJwj dJwi.dJwj |
Calculate the R2 dipolar J(w) components. dip_Jw_R2_func = 4J(0) + J(wH-wN) + 3J(wN) + 6J(wH) + 6J(wH+wN) dJ(0) dJ(wH-wN) dJ(wN) dJ(wH) dJ(wH+wN) dip_Jw_R2_grad = 4 . ----- + --------- + 3 . ------ + 6 . ------ + 6 . --------- dJw dJw dJw dJw dJw d2J(0) d2J(wH-wN) d2J(wN) d2J(wH) d2J(wH+wN) dip_Jw_R2_hess = 4 . --------- + ---------- + 3 . --------- + 6 . --------- + 6 . ---------- dJwi.dJwj dJwi.dJwj dJwi.dJwj dJwi.dJwj dJwi.dJwj |
Calculate the sigma_noe dipolar J(w) components. dip_Jw_sigma_noe_func = 6J(wH+wN) - J(wH-wN) dJ(wH+wN) dJ(wH-wN) dip_Jw_sigma_noe_grad = 6 . --------- - --------- dJw dJw d2J(wH+wN) d2J(wH-wN) dip_Jw_sigma_noe_hess = 6 . ---------- - ---------- dJwi.dJwj dJwi.dJwj |
Calculate the R1 CSA J(w) components. csa_Jw_R1_func = J(wN) dJ(wN) csa_Jw_R1_grad = ------ dJw d2J(wN) csa_Jw_R1_hess = --------- dJwi.dJwj |
Calculate the R1 CSA J(w) components. csa_Jw_R2_func = 4J(0) + 3J(wN) dJ(0) dJ(wN) csa_Jw_R2_grad = 4 . ----- + 3 . ------ dJw dJw d2J(0) d2J(wN) csa_Jw_R2_hess = 4 . --------- + 3 . --------- dJwi.dJwj dJwi.dJwj |
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