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.

[ Home ] [ NIH ] [ NIDDK ] [ Disclaimer ] [ Copyright ]
last updated: Jul 24, 2011 / Webmaster