Write CRD File
Write a CHARMM CARD (CRD) coordinate file.
write.crd(pdb = NULL, xyz = pdb$xyz, resno = NULL, resid = NULL, eleno = NULL, elety = NULL, segid = NULL, resno2 = NULL, b = NULL, verbose = FALSE, file = "R.crd")
pdb |
|
xyz |
Cartesian coordinates as a vector or 3xN matrix. |
resno |
vector of residue numbers of length equal to length(xyz)/3. |
resid |
vector of residue types/ids of length equal to length(xyz)/3. |
eleno |
vector of element/atom numbers of length equal to length(xyz)/3. |
elety |
vector of element/atom types of length equal to length(xyz)/3. |
segid |
vector of segment identifiers with length equal to length(xyz)/3. |
resno2 |
vector of alternate residue numbers of length equal to length(xyz)/3. |
b |
vector of weighting factors of length equal to length(xyz)/3. |
verbose |
logical, if TRUE progress details are printed. |
file |
the output file name. |
Only the xyz argument is strictly required. Other arguments
assume a default poly-ALA C-alpha structure with a blank segid and
B-factors equal to 0.00.
Called for its effect.
Check that resno and eleno do not exceed “9999”.
Barry Grant
Grant, B.J. et al. (2006) Bioinformatics 22, 2695–2696.
For a description of CHARMM CARD (CRD) format see:
http://www.charmmtutorial.org/index.php/CHARMM:The_Basics.
## Not run: # Read a PDB file pdb <- read.pdb( "1bg2" ) summary(pdb) # Convert to CHARMM format new <- convert.pdb(pdb, type="charmm") summary(new) # Write a CRD file write.crd(new, file="4charmm.crd") ## End(Not run)
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