The Gnu Xtal System User's Manual
Prev	Chapter 3. Program controls	Next

3.58. RMAP: Search for translated fragment

scale	F_rel scale factors
maxhkl	limits to hkl and sin/
select	select a subset of atoms in the bdf for F_cal
fixatm	set atoms to be fixed and translated
bounds	set parameters of unit cell to be searched

RMAP	Option	Code	Arg		Def
	Rmap function weight	wei	w	0 for C or 1 for R	`1`
	thermal parameter type	ove		overall isotropic
		iso		individual isotropic
	control on rcode	rej	n	reject rcode = n	`1`
	printing of hkl & F_cal	lis	q	list if F > q	`999`
		lis	-n	list first n hkl	`0`
	printing of RMAP	map		print map	no
	set F_obs threshold	thr	t	reject F_obs< t	`0`
	selection of hkl	sel	n	if n =1 all hkl rejected	all
				if n =2 alternate hkl used
	selection of small hkl	sth	m	applies to thr rejects	`1`
	source of trig functions	nos		use library sin/cos
		sct		use sin/cos table
	data set number	dse	n	use dataset n	`1`

scale	1	F_rel scale factor
	2	scale group	`1`
	3	data set name	`parent`

maxhkl	1-3	max \|h\|, \|k\|, \|l\|
	4	min sin/	`0`
	5	max sin/	`2`

select [a]	1	atom labels of atoms selected from the bdf
Notes: a. See fixatm line below.

fixatm [a]	1	number of atoms to be treated as fixed	`0`
	2	number of atoms to be used in translation search
Notes: a. Note that atoms must be loaded into the bdf so that the first selected number is the fixed sub-group and the second the translated subset.

bounds	1	first x fractional coordinate for search	`0`
	2	last x fractional coordinate for search	`1`
	3	x fractional coordinate for search	`0.3`/cell length
	4-6	as above for y
	7-9	as above for z

Prev	Home	Next
RIGBOD: Generate a Rigid Group	Up	RSCAN: Analyse R-factors