NMRWish Built-In TCL Functions
dynSetTensor: Set the parameters associated with an alignment tensor, as used in dipolar coupling and pseudo-contact shift calculation.
| Flag |
Argument |
Default |
Description |
-dc |
dcSrc |
|
DC Table Source. |
-reset |
|
|
Reset Tensor Values to Defaults. |
Alignment Tensor Specification Methods:
-svd |
|
|
SVD Calc of Saupe Matrix (Default). |
-saupe |
sList |
|
List of 5 Saupe Values (also: -align). |
-fit |
|
|
Nonlinear Fit with Variation of one or more of: Da, Dr or Rh, and Rotations. |
-fixed |
|
|
Fixed Da, Dr or Rh, and Rotations. |
-nofixed |
|
|
Same as -fit. |
Predefined Nonlinear Fitting Modes (Use Only One):
-dadr |
|
|
Fixed Da and Dr, Variable Rotations. |
-rot |
|
|
Fixed Rotations, Variable Da and Dr. |
-rotdr |
|
|
Fixed Dr and Rotations, Variable Da. |
-rotrh |
|
|
Fixed Rh and Rotations, Variable Da. |
Alignment Tensor Magnitude (Da) Limits:
-da |
da |
1.0e-4 |
Initial Da Value. |
-daMin |
daMin |
-1.0e-2 |
Minimum Da Value. |
-daMax |
daMax |
1.0e-2 |
Maximum Da Value. |
Alignment Tensor Dr or Rhombicity Limits:
-dr |
dr |
1.0e-5 |
Initial Dr Value. |
-drMin |
drMin |
-1.0e-2 |
Minimum Dr Value. |
-drMax |
drMax |
1.0e-2 |
Maximum Dr Value. |
-rh |
rh |
0.1 |
Initial Rhombicity Value. |
-rhMin |
rhMin |
0.0 |
Minimum Rhombicity Value. |
-rhMax |
rhMax |
0.6666 |
Maximum Rhombicity Value. |
Rotation Starting Parameters and Limits (Also -rx -ry etc):
-psi |
psi |
45.0 |
Initial X-Axis Rotation. |
-psiMax |
psiMax |
180.0 |
Maximum X-Axis Rotation. |
-psiMin |
psiMin |
-180.0 |
Minimum X-Axis Rotation. |
-theta |
theta |
45.0 |
Initial Y-Axis Rotation. |
-thetaMax |
thetaMax |
180.0 |
Maximum Y-Axis Rotation. |
-thetaMin |
thetaMin |
-180.0 |
Minimum Y-Axis Rotation. |
-phi |
phi |
45.0 |
Initial Z-Axis Rotation. |
-phiMax |
phiMax |
180.0 |
Maximum Z-Axis Rotation. |
-phiMin |
phiMax |
-180.0 |
Minimum Z-Axis Rotation. |
-auto |
|
|
Use SVD for Initial Angles. |
Rotation Offsets (Also -rxOff -ryOff -rzOff):
-psiOff |
psiOff |
0.0 |
Offset X-Axis Rotation. |
-thetaOff |
thetaOff |
0.0 |
Offset Y-Axis Rotation. |
-phiOff |
phiOff |
0.0 |
Offset Z-Axis Rotation. |
Reference Da and Dr Values:
-daRef |
da |
0.0 |
Reference Da Value. |
-drRef |
dr |
0.0 |
Reference Dr Value. |
-rhRef |
rh |
0.0 |
Reference Rh Value. |
Reference Angles for Simultaneous Tensor Fitting:
-psiRef |
psi |
0.0 |
Reference X-Axis Rotation. |
-thetaRef |
theta |
0.0 |
Reference Y-Axis Rotation. |
-phiRef |
phi |
0.0 |
Reference Z-Axis Rotation. |
-norotref |
|
|
No Reference Rotations (Default). |
-rotref |
|
|
Use Reference Rotations. Sets Default Angles to Zero. |
Extraction of Da, Dr Etc (for -svd and -saupe):
-euler |
|
|
Solve for Euler Angles, Da, Dr (Default). |
-noeuler |
|
|
Don't Solve for Euler Angles. |
Associated Force Constant Scale:
-fc |
fc |
1.0 |
Force Constant Scale. |
|
|