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Calculation of useful lattice parameters

lattice_stuff.Rd

Calculation of useful lattice parameters

Usage

lattice_stuff(a, b, c, aa, bb, cc)

Arguments

a

A real number. One of the unit cell's side lengths, in angstroms.

b

A real number. One of the unit cell's side lengths, in angstroms.

c

A real number. One of the unit cell's side lengths, in angstroms.

aa

A real number. One of the unit cell's angles, in degrees.

bb

A real number. One of the unit cell's angles, in degrees.

cc

A real number. One of the unit cell's angles, in degrees.

Value

A named vector of real numbers and length 16. The names are:

  • sa. Sine(aa)

  • sb. Sine(bb)

  • sc. Sine(cc)

  • ca. Cosine(aa)

  • cb. Cosine(bb)

  • cc. Cosine(cc)

  • ar. a* (reciprocal cell side length)

  • br. b* (reciprocal cell side length)

  • cr. c* (reciprocal cell side length)

  • sar. Sine of a reciprocal cell angle

  • sbr. Sine of a reciprocal cell angle

  • scr. Sine of a reciprocal cell angle

  • car. Cosine of a reciprocal cell angle

  • cbr. Cosine of a reciprocal cell angle

  • ccr. Cosine of a reciprocal cell angle

  • V. Volume of the unit cell in cubic angstroms

Examples

datadir <- system.file("extdata",package="cry")
fname <- file.path(datadir,"1dei_phases.mtz")
hdr <- readMTZHeader(fname,message=FALSE)
#> Warning: truncating string with embedded nuls
ucell <- hdr$CELL
vtmp <- lattice_stuff(ucell[1],ucell[2],ucell[3],ucell[4],ucell[5],ucell[6])
vtmp[1:3]
#> SIN_ALPHA  SIN_BETA SIN_GAMMA 
#>         1         1         1 
vtmp[4:6]
#>    COS_ALPHA     COS_BETA    COS_GAMMA 
#> 6.123234e-17 6.123234e-17 6.123234e-17 
vtmp[7:9]
#>         A*         B*         C* 
#> 0.01742160 0.01776199 0.04347826 
vtmp[10:12]
#> SIN_ALPHA*  SIN_BETA* SIN_GAMMA* 
#>          1          1          1 
vtmp[13:15]
#>    COS_ALPHA*     COS_BETA*    COS_GAMMA* 
#> -6.123234e-17 -6.123234e-17 -6.123234e-17 
vtmp[16]
#>        V 
#> 74327.26