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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 derivatives
~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~
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}.
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Diffusional correlation time Hessians.
tm-tm partial derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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 derivatives
~~~~~~~~~~~~~~~~~~~~~~~~~
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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