Syntax

MAP

{ <xrefin-map-statement> } END is an xrefin statement. Action takes place as soon as the END statement is issued.

<xrefin-map-statement>:==

AUTOmatic=<logical>

is a flag indicating that automatic scaling is performed. The electron density map will have an average of zero and a standard deviation () of one (default: TRUE).

CUSHion=<real>

specifies additional cushioning around the molecule in Å. Only for EXTEnd=MOLEcule mode (default: 2.0 Å).

EXTEnd=MOLEcule | UNIT | BOX

is a mode for boundary specification (default: MOLEcule). In MOLEcule mode, the map covers the selected atoms of the molecule. In UNIT mode, the whole unit cell is written. In BOX mode, the user can specify the boundaries of a cubic box in orthogonal Å.

FORMatted=<logical>

is a flag that indicates whether a formatted (FORM=TRUE) or binary (FORM=FALSE) file is written (default: TRUE).

IOUTput=<filename>

is a filename for the imaginary portion of the electron density map; it works only when HERMitian is set to FALSE (cf. Section 12.3) (default: no output).

OUTPut=<filename>

is the filename for the real portion of the electron density map (default: standard output).

SELEction=<selection>

selects atoms for EXTEnd=MOLEcule mode. This selection is independent from the selection in the xrefin statement. The map is written to cover the selected atoms (default: all).

XMAX

is only for EXTEnd=BOX mode; it specifies upper x boundary of box in orthogonal Å (default: 1.0).

XMIN

is only for EXTEnd=BOX mode; it specifies lower x boundary of box in orthogonal Å (default: 0.0).

YMAX

is only for EXTEnd=BOX mode; it specifies upper y boundary of box in orthogonal Å (default: 1.0).

YMIN

is only for EXTEnd=BOX mode; it specifies lower y boundary of box in orthogonal Å (default: 0.0).

ZMAX

is only for EXTEnd=BOX mode; it specifies upper z boundary of box in orthogonal Å (default: 1.0).

ZMIN

is only for EXTEnd=BOX mode; it specifies lower z boundary of box in orthogonal Å (default: 0.0).