cmf_coef_xyz_ex: Computes coefficient at point (x,y,z)

In conmolfields: Continuous molecular fields

Description

Computes coefficient at point (x,y,z)

Usage

cmf_coef_xyz_ex(mdb, a, alpha, x, y, z, field, field_family="PHCH") 

Arguments

mdb
a
alpha
x
y
z
field
field_family	"PHCH"

Examples

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

## The function is currently defined as
cmf_coef_xyz_ex <- function(mdb, a, alpha, x, y, z, field, field_family="PHCH") {
  atomlists <- gen_atomlists(mdb, field, field_family)
  nmols <- length(a)
  ai <- 1:nmols
  if (field_family == "PHCH") {
    cmf_coef_xyz_sv_ex_phch(mdb, a, ai, alpha, x, y, z, field, atomlists)
  } else if (field_family == "IND") {
    cmf_coef_xyz_sv_ex_ind(mdb, a, ai, alpha, x, y, z, field, atomlists)
  } else if (field_family == "MOPAC") {
    cmf_coef_xyz_sv_ex_mopac(mdb, a, ai, alpha, x, y, z, field, atomlists)
  }
}

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