NMRWish Built-In TCL Functions
dynSearch: Perform NMR Homology Search (Molecular Fragment Replacement)
Flag |
Argument |
Default |
Description |
-src |
pdbSrc |
|
PDB Search Target. |
-refName |
refName |
|
Optional Name of PDB Search Target. |
Fragment Parameters:
-segLength |
segLength |
|
Segment Length for Search. |
-scoreCount |
scoreCount |
|
Number of Best Scores to Save. |
-miss |
missCount |
|
Number of Allowed Missing Residues. |
NMR Input Parameters:
-cs |
csSrc |
|
Chemical Shift Table. |
-dc |
dcSrcList |
|
Dipolar Coupling Table List. |
-torsion |
tSrc |
|
Torsion Table. |
-j |
jSrc |
|
J Table. |
NMR Homology Score Weights and Parameters:
-csW |
csW |
|
Chemical Shift Weight. |
-dcW |
dcW |
|
Dipolar Coupling Weight. |
-torsionW |
tW |
|
Torsion Weight. |
-jW |
jW |
|
J Weight (Not Implemented Yet). |
-w |
wList |
|
Dipolar Coupling Residue Weight List. |
-undefFrac |
uFrac |
|
Minimum Fraction of Defined Values. |
-undefW |
uW |
|
Penalty Factor for Undefined Values. |
-ramaThresh |
rThresh |
|
Rama Score Rejection Threshold. |
-csThresh |
csThresh |
|
CS Score Rejection Threshold. |
-csClip |
csFactor |
|
CS Clip Factor in Std Dev for CS. |
-constRMS |
|
|
Use Constant Chemical Shift RMS. |
-wchi |
|
|
Use Weighted Chemical Shifts. |
-nowchi |
|
|
Use Unweighted Shifts (Default). |
Dipolar Coupling Tensor Modes (Use Only One Mode):
-dcSVD |
|
|
SVD Tensor Estimate |
-dcDa |
|
|
Fixed Da for All Tensors. |
-dcDaDr |
|
|
Fixed Da and Dr for All Tensors. |
-dcRh |
|
|
Fixed Rh for All Tensors. |
-dcDaDrRot |
|
|
Fixed Da, Dr, Relative Orientation. |
-retry |
|
|
Number of Retries, Nonlin Tensor Fit. |
Residue Homology and Ramachandran Score Parameters:
-homoW |
homoW |
|
Residue Type Homology Weight. |
-ramaW |
ramaW |
|
Ramachandran Surface Weight. |
-homoMax |
|
|
Use Max for Homology Term. |
-nohomoMax |
|
|
Use Avg for Homology Term. |
-ramaMax |
|
|
Use Max for Rama Term. |
-noramaMax |
|
|
Use Avg for Rama Term. |
-glyOnly |
|
|
Force GLY/GLY matching. |
-noglyOnly |
|
|
GLY matching not required (Default). |
-proOnly |
|
|
Force PRO/PRO matching. |
-noproOnly |
|
|
PRO matching not required (Default). |
-xPRO |
|
|
Use xPRO Definitions (Default). |
-noxPRO |
|
|
No xPRO Definitions. |
Use of Backbone Coordinate and Angle RMS Values:
-rms |
|
|
Calculate BB Coordinate RMS Value. |
-rmsFast |
|
|
Use Faster Coord RMS Approximation. |
-rmsW |
|
|
Backbone Coordinate RMS Weight. |
-phiPsi |
|
|
Calculate BB Angle RMS Value. |
-phiPsiW |
|
|
Phi/Psi Backbone Angle RMS Weight. |
Other Arguments:
-search |
sPtr |
|
Handle from Initialization. |
-pdbName |
name |
|
PDB Name for Current Search. |
-r1 |
r1 |
|
First Residue in Ref Search Range. |
-rN |
rN |
|
Last Residue in Ref Search Range. |
-a1 |
a1 |
|
First Residue in PDB Search Range. |
-aN |
aN |
|
Last Residue in PDB Search Range. |
-out |
name |
|
Output Name for Save Option. |
Alternate Fragment and Sequence Source:
-fragName |
name |
|
Associated Fragment PDB Name. |
-seqName |
name |
|
PDB Source for Sequence Info. |
-seqSrc |
src |
|
PDB Name for Sequence Info. |
-seqOff |
seqOff |
|
ResID Offset for Sequence Info. |
Special Modes:
-init |
|
|
Initialize Search, Return Info Handle. |
-save |
|
|
Save Existing Results. |
-free |
|
|
End Search, Deallocate Data. |
|
|