allign_mdb_seal: Aligns molecular database mdb using template mol_t and...

Description Usage Arguments Examples

Description

Aligns molecular database mdb using template mol_t and algorithm SEAL

Usage

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align_mdb_seal(mdb, mol_t, verbose=TRUE)

Arguments

mdb
mol_t
verbose

Examples

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##---- Should be DIRECTLY executable !! ----
##-- ==>  Define data, use random,
##--	or do  help(data=index)  for the standard data sets.

# The function is currently defined as
 function(mdb, mol_t, verbose=TRUE) {
  ncomp <- length(mdb)
  mdb_a <- list()
  for (imol in 1:ncomp) {
    mol_m <- mdb[[imol]]
	cat(sprintf("imol=%d", imol))
	res <- superpose_mol_seal(mol_m, mol_t, verbose=FALSE)
	cat(sprintf(" af=%g\n", res$af))
	mdb_a[[imol]] <- res$mol
  }
  mdb_a
}
  

conmolfields documentation built on May 2, 2019, 4:18 p.m.