ADDATM : Load atom parameters

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`ADDATM` : Load atom parameters

scale	set $F_{\rm{rel}}$ scale factors
extinc	set extinction factors
uov	set overall isotropic temperature factor
shift	displace coordinates by shift and/or reversal
invert	invert x, y, z coordinates
xabs	xabs parameter for CRYLSQ
graf	enter orientation matrix for ORTEP
grid ^[a]	set Fourier grid divisions for atomg lines
stack	sort sites in the atom list
rename	rename atom labels in the atom list
delete	delete sites from the atom list
editu	change the U values for an atom or atoms
atom	atom parameters, fractional coordinates
atomg	atom parameters, grid coordinates
u ^[b]	isotropic thermal displacement parameter Uand $\sigma$ U
uij ^[b]	anisotropic thermal displacement parameters $U_{ij}$
suij ^[b]	$\sigma$ 's of anisotropicthermal displacement parameters $U_{ij}$
link ^[b]	calculation method (if used)
^[a]If entered, must follow an atom or atomg line with the same atom label. ^[b]Must precede any atomg lines entered.

ADDATM	Option	Code
	update atom list	`upd`		add or alter atom list
	specify dataset	`dset`	`n`		`1`
	temperature factor	`mixed`		mixed iso. and aniso.
		`iso`		indiv. isotropic, all atoms
		`aniso`		indiv. anisotropic, all atoms
		`overall`		overall isotropic, all atoms
	check, print parameters	`print`		yes, check constraints
		`noprint`		no
	lratom: H atom linkage	`plink`		purge existing from archive

invert

signal to invert x, y, z coordinates to change enantiomorph polarity

scale	1	$F_{{\rm rel}}$ scale factor
	2	scale group ^[a]	`1`
^[a]Only those scale groups may be entered that have been recorded for reflections in a prior ADDREF run.

extinc	1	extinction correction method	`zach`	Zachariasen
			`typ1`	Becker-Coppens, type I
			`typ2`	Becker-Coppens, type II
			`gen`	Becker-Coppens, type I and II
	2	extinction type	`is`	isotropic
			`an`	anisotropic (not implemented)
	3	mosaic distribution	`gaus`	Gaussian distribution
			`lore`	Lorentzian distribution
	4	isotropic extinction parameter ( `zach`or `typ1`)		(g)	`0`
	5	isotropic extinction parameter ( `typ2`or `gen`)		( $\rho$ )	`0`
	6	mean value of T in mm		Xray	`0.3`
				neutron	`1.5`

uov 1 overall isotropic displacement parameter U 0.035

shift	1-3	translational shift of fractionalcoordinates x, y, z	`0.0`
	4-6	multiplier of fractionalcoordinates x, y, z	`1.0`

xabs 1 Flack absolute configuration parameter for CRYLSQ 0.5

graf 1-9 orientation matrix for ORTEP (see PIG for definition)

grid ^[a]	1-3	grid division along crystal axes a, b, c
^[a]This line is used to set divisions for atomg lines.

stack

atom label or atom-type symbol

rename	1	old atom label for existing site 1
	2	new atom label for existing site 1
	3-4	old/new atom labels for existing site 2

delete

atom label or atom-type symbol

editu	1	atom label or atom-type symbol or the code `all`
	2	new $U_{iso}$ value
		or `iso` to convert from anisotropic to isotropic
		or `ani` to convert from isotropic to anisotropic

atom	1	atom label
	2-4	fractional coordinates x, y, z
	5	isotropic displacement parameter U	`0.035`
	6	population parameter	`1`
	7-9	$\sigma$ 's of x, y, z	`0`
	10	$\sigma$ of isotropic displacement parameter U	`0`
	11	$\sigma$ of population parameter	`0`

u	1	atom label
	2	U
	3	$\sigma$ U	`0`

uij	1	atom label
	2-7	$U_{11}$ , $U_{22}$ , $U_{33}$ , $U_{12}$ , $U_{13}$ , $U_{23}$

suij	1	atom label
	2-7	$\sigma$ $U_{11}$ , $\sigma$ $U_{22}$ , $\sigma$ $U_{33}$ , $\sigma$ $U_{12}$ , $\sigma$ $U_{13}$ , $\sigma$ $U_{23}$	`0`

atomg ^[a]		The atomg line is identical to the atom line except x, y, z are in grid coordinates.
^[a]The atomg line must be preceded by a grid line.

link ^[a]	1	atom label
	2	calculation type	Code	N	M	Angles
			`linear`	2	1	$\alpha$ $_{1}$ = 0° or 180°
			`trigon`	3	1
			`tetchn`	3	2
			`teterm`	3	3	$\alpha$ $_{1}$
			`genral`	3	1	$\alpha _{1}\alpha _{2}$
			`methyn`	4	1
			`trterm`	3	2
			`median`	4	1
	3	bond distance in Å
	4...3+N+M	labels of atoms used in the generation, followed by atom labels of generated atoms
	..	angles $\alpha _{1}\alpha _{2}$
^[a]Atom labels must match identically those in the bdf. The number of fields required depends on the calculation. The first N fields will be used for the generators and the next M fields will be used for the generated atoms. The final angle fields will be used only for the specified generation type. The parent atom of atoms built in this method should be related to the archive sites only by the identity symmetry operation. Auxilliary geometry specifying sites may however be symmetry related to the archive sites. In this case the symmetry operation required should be indicated as a variation on the the integral number n555 (where 1555 refers to the identity symop with no translations). link lines are only required for riding model least squares refinement in `CRILSQ` and should be automatically added for new H atoms built using `PIG` or `BONDAT`

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