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Imports: sqrt
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Diffusional correlation times. The correlation time is: t0 = tm. |
Partial derivatives of the diffusional correlation times. The tm partial derivatives are: dt0 --- = 1. dtm |
Diffusional correlation times. The equations for the parameters {Diso, Da} are: t-1 = (6Diso - 2Da)**-1, t0 = (6Diso - Da)**-1, t1 = (6Diso + 2Da)**-1, The diffusion parameter set in data.diff_params is {tm, Da, theta, phi}. |
Diffusional correlation time gradients. tm partial derivativesThe equations are: dt-1 dDiso ---- = -6 ----- (6Diso - 2Da)**-2, dtm dtm dt0 dDiso --- = -6 ----- (6Diso - Da)**-2, dtm dtm dt1 dDiso --- = -6 ----- (6Diso + 2Da)**-2. dtm dtm As: dDiso ----- = -1/6 * tm**-2, dtm the equations simplify to: dt-1 ---- = tm**-2 (6Diso - 2Da)**-2, dtm dt0 --- = tm**-2 (6Diso - Da)**-2, dtm dt1 --- = tm**-2 (6Diso + 2Da)**-2. dtm Da partial derivativesThe equations are: dt-1 ---- = 2(6Diso - 2Da)**-2, dDa dt0 --- = (6Diso - Da)**-2, dDa dt1 --- = -2(6Diso + 2Da)**-2. dDa The diffusion parameter set in data.diff_params is {tm, Da, theta, phi}. |
Diffusional correlation time Hessians. tm-tm partial derivativesThe equations are: d2t-1 / dDiso \ 2 d2Diso ----- = 72 | ----- | (6Diso - 2Da)**-3 - 6 ------ (6Diso - 2Da)**-2, dtm2 \ dtm / dtm2 d2t0 / dDiso \ 2 d2Diso ---- = 72 | ----- | (6Diso - Da)**-3 - 6 ------ (6Diso - Da)**-2, dtm2 \ dtm / dtm2 d2t1 / dDiso \ 2 d2Diso ---- = 72 | ----- | (6Diso + 2Da)**-3 - 6 ------ (6Diso + 2Da)**-2. dtm2 \ dtm / dtm2 As: d2Diso ------ = 1/3 * tm**-3, dtm2 and: dDiso ----- = -1/6 * tm**-2, dtm the equations simplify to: d2t-1 ----- = 2tm**-4 (6Diso - 2Da)**-3 - 2tm**-3 (6Diso - 2Da)**-2, dtm2 d2t0 ---- = 2tm**-4 (6Diso - Da)**-3 - 2tm**-3 (6Diso - Da)**-2, dtm2 d2t1 ---- = 2tm**-4 (6Diso + 2Da)**-3 - 2tm**-3 (6Diso + 2Da)**-2. dtm2 tm-Da partial derivativesThe equations are: d2t-1 dDiso ------- = -24 ----- (6Diso - 2Da)**-3, dtm.dDa dtm d2t0 dDiso ------- = -12 ----- (6Diso - Da)**-3, dtm.dDa dtm d2t1 dDiso ------- = 24 ----- (6Diso + 2Da)**-3. dtm.dDa dtm As: dDiso ----- = -1/6 * tm**-2, dtm the equations simplify to: d2t-1 ------- = 4tm**-2 (6Diso - 2Da)**-3, dtm.dDa d2t0 ------- = 2tm**-2 (6Diso - Da)**-3, dtm.dDa d2t1 ------- = -4tm**-2 (6Diso + 2Da)**-3. dtm.dDa Da-Da partial derivativesThe equations are: d2t-1 ----- = 8 (6Diso - 2Da)**-3, dDa2 d2t0 ---- = 2 (6Diso - Da)**-3, dDa2 d2t1 ---- = 8 (6Diso + 2Da)**-3. dDa2 The diffusion parameter set in data.diff_params is {tm, Da, theta, phi}. |
Diffusional correlation times. The equations for the parameters {Diso, Da, Dr} are: t-2 = (6Diso - 2DaR)**-1, t-1 = (6Diso - Da(1 + 3Dr))**-1, t0 = (6Diso - Da(1 - 3Dr))**-1, t1 = (6Diso + 2Da)**-1, t2 = (6Diso + 2DaR)**-1, where: __________ R = \/1 + 3Dr**2. The diffusion parameter set in data.diff_params is {tm, Da, Dr, alpha, beta, gamma}. |
Diffusional correlation time gradients. tm partial derivativesThe equations are: dt-2 dDiso ---- = - 6 ----- (6Diso - 2DaR)**-2, dtm dtm dt-1 dDiso ---- = - 6 ----- (6Diso - Da(1 + 3Dr))**-2, dtm dtm dt0 dDiso --- = - 6 ----- (6Diso - Da(1 - 3Dr))**-2, dtm dtm dt1 dDiso --- = - 6 ----- (6Diso + 2Da)**-2, dtm dtm dt2 dDiso --- = - 6 ----- (6Diso + 2DaR)**-2. dtm dtm As: dDiso ----- = -1/6 * tm**-2, dtm the equations simplify to: dt-2 ---- = tm**-2 (6Diso - 2DaR)**-2, dtm dt-1 ---- = tm**-2 (6Diso - Da(1 + 3Dr))**-2, dtm dt0 --- = tm**-2 (6Diso - Da(1 - 3Dr))**-2, dtm dt1 --- = tm**-2 (6Diso + 2Da)**-2, dtm dt2 --- = tm**-2 (6Diso + 2DaR)**-2. dtm Da partial derivativesThe equations are: dt-2 ---- = 2R (6Diso - 2DaR)**-2, dDa dt-1 ---- = (1 + 3Dr) (6Diso - Da(1 + 3Dr))**-2, dDa dt0 --- = (1 - 3Dr) (6Diso - Da(1 - 3Dr))**-2, dDa dt1 --- = -2 (6Diso + 2Da)**-2, dDa dt2 --- = -2R (6Diso + 2DaR)**-2. dDa Dr partial derivativesThe equations are: dt-2 ---- = 6 Da.Dr/R (6Diso - 2DaR)**-2, dDr dt-1 ---- = 3Da (6Diso - Da(1 + 3Dr))**-2, dDr dt0 --- = -3Da (6Diso - Da(1 - 3Dr))**-2, dDr dt1 --- = 0, dDr dt2 --- = -6 Da.Dr/R (6Diso + 2DaR)**-2. dDr The diffusion parameter set in data.diff_params is {tm, Da, Dr, alpha, beta, gamma}. |
Diffusional correlation time Hessians. tm-tm partial derivativesThe equations are: d2t-2 / dDiso \ 2 d2Diso ----- = 72 | ----- | (6Diso - 2DaR)**-3 - 6 ------ (6Diso - 2DaR)**-2, dtm2 \ dtm / dtm2 d2t-1 / dDiso \ 2 d2Diso ----- = 72 | ----- | (6Diso - Da(1 + 3Dr))**-3 - 6 ------ (6Diso - Da(1 + 3Dr))**-2, dtm2 \ dtm / dtm2 d2t0 / dDiso \ 2 d2Diso ---- = 72 | ----- | (6Diso - Da(1 - 3Dr))**-3 - 6 ------ (6Diso - Da(1 - 3Dr))**-2, dtm2 \ dtm / dtm2 d2t1 / dDiso \ 2 d2Diso ---- = 72 | ----- | (6Diso + 2Da)**-3 - 6 ------ (6Diso + 2Da)**-2, dtm2 \ dtm / dtm2 d2t2 / dDiso \ 2 d2Diso ---- = 72 | ----- | (6Diso + 2DaR)**-3 - 6 ------ (6Diso + 2DaR)**-2. dtm2 \ dtm / dtm2 As: d2Diso ------ = 1/3 * tm**-3, dtm2 and: dDiso ----- = -1/6 * tm**-2, dtm the equations simplify to: d2t-2 ----- = 2tm**-4 (6Diso - 2DaR)**-3 - 2tm**-3 (6Diso - 2DaR)**-2, dtm2 d2t-1 ----- = 2tm**-4 (6Diso - Da(1 + 3Dr))**-3 - 2tm**-3 (6Diso - Da(1 + 3Dr))**-2, dtm2 d2t0 ---- = 2tm**-4 (6Diso - Da(1 - 3Dr))**-3 - 2tm**-3 (6Diso - Da(1 - 3Dr))**-2, dtm2 d2t1 ---- = 2tm**-4 (6Diso + 2Da)**-3 - 2tm**-3 (6Diso + 2Da)**-2, dtm2 d2t2 ---- = 2tm**-4 (6Diso + 2DaR)**-3 - 2tm**-3 (6Diso + 2DaR)**-2. dtm2 tm-Da partial derivativesThe equations are: d2t-2 dDiso ------- = -24R ----- (6Diso - 2DaR)**-3, dtm.dDa dtm d2t-1 dDiso ------- = -12(1 + 3Dr) ----- (6Diso - Da(1 + 3Dr))**-3, dtm.dDa dtm d2t0 dDiso ------- = -12(1 - 3Dr) ----- (6Diso - Da(1 - 3Dr))**-3, dtm.dDa dtm d2t1 dDiso ------- = 24 ----- (6Diso + 2Da)**-3, dtm.dDa dtm d2t2 dDiso ------- = 24R ----- (6Diso + 2DaR)**-3. dtm.dDa dtm As: dDiso ----- = -1/6 * tm**-2, dtm the equations simplify to: d2t-2 ------- = 4R tm**-2 (6Diso - 2DaR)**-3, dtm.dDa d2t-1 ------- = 2(1 + 3Dr) tm**-2 (6Diso - Da(1 + 3Dr))**-3, dtm.dDa d2t0 ------- = 2(1 - 3Dr) tm**-2 (6Diso - Da(1 - 3Dr))**-3, dtm.dDa d2t1 ------- = -4 tm**-2 (6Diso + 2Da)**-3, dtm.dDa d2t2 ------- = -4R tm**-2 (6Diso + 2DaR)**-3. dtm.dDa tm-Dr partial derivativesThe equations are: d2t-2 dDiso ------- = -72 Da.Dr/R ----- (6Diso - 2DaR)**-3, dtm.dDr dtm d2t-1 dDiso ------- = -36 Da ----- (6Diso - Da(1 + 3Dr))**-3, dtm.dDr dtm d2t0 dDiso ------- = 36 Da ----- (6Diso - Da(1 - 3Dr))**-3, dtm.dDr dtm d2t1 ------- = 0, dtm.dDr d2t2 dDiso ------- = 72 Da.Dr/R ----- (6Diso + 2DaR)**-3. dtm.dDr dtm As: dDiso ----- = -1/6 * tm**-2, dtm the equations simplify to: d2t-2 ------- = 12 Da.Dr/R tm**-2 (6Diso - 2DaR)**-3, dtm.dDr d2t-1 ------- = 6 Da tm**-2 (6Diso - Da(1 + 3Dr))**-3, dtm.dDr d2t0 ------- = -6 Da tm**-2 (6Diso - Da(1 - 3Dr))**-3, dtm.dDr d2t1 ------- = 0, dtm.dDr d2t2 ------- = -12 Da.Dr/R tm**-2 (6Diso + 2DaR)**-3. dtm.dDr Da-Da partial derivativesThe equations are: d2t-2 ----- = 8R**2 (6Diso - 2DaR)**-3, dDa2 d2t-1 ----- = 2(1 + 3Dr)**2 (6Diso - Da(1 + 3Dr))**-3, dDa2 d2t0 ---- = 2(1 - 3Dr)**2 (6Diso - Da(1 - 3Dr))**-3, dDa2 d2t1 ---- = 8(6Diso + 2Da)**-3, dDa2 d2t2 ---- = 8R**2 (6Diso + 2DaR)**-3. dDa2 Da-Dr partial derivativesThe equations are: d2t-2 ------- = 24Da.Dr (6Diso - 2DaR)**-3 + 6Dr/R (6Diso - 2DaR)**-2, dDa.dDr d2t-1 ------- = 6Da (1 + 3Dr)(6Diso - Da(1 + 3Dr))**-3 + 3(6Diso - Da(1 + 3Dr))**-2, dDa.dDr d2t0 ------- = -6Da (1 - 3Dr)(6Diso - Da(1 - 3Dr))**-3 - 3(6Diso - Da(1 - 3Dr))**-2, dDa.dDr d2t1 ------- = 0, dDa.dDr d2t2 ------- = 24Da.Dr (6Diso + 2DaR)**-3 - 6Dr/R (6Diso + 2DaR)**-2. dDa.dDr Dr-Dr partial derivativesThe equations are: d2t-2 ----- = 72(Da.Dr/R)**2 (6Diso - 2DaR)**-3 + 6Da/R**3 (6Diso - 2DaR)**-2, dDr2 d2t-1 ----- = 18Da**2 (6Diso - Da(1 + 3Dr))**-3, dDr2 d2t0 ---- = 18Da**2 (6Diso - Da(1 - 3Dr))**-3, dDr2 d2t1 ---- = 0, dDr2 d2t2 ---- = 72(Da.Dr/R)**2 (6Diso + 2DaR)**-3 - 6Da/R**3 (6Diso + 2DaR)**-2. dDr2 The diffusion parameter set in data.diff_params is {tm, Da, Dr, alpha, beta, gamma}. |
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