DATA FOLLOWING ALLOWED CCSL WORDS:
SLAK
Data
No further data.
The presence of a B SLAK card indicates to BONDS
that a separate output file, the .SLK file, is required. This file can
then be used as part of the Crystal Data input to Least Squares programs
which allow geometric slack constraints. The presence of a B SLAK card
alters the meanings of some of the other B cards.
BMAX
Data
A real number, which is the maximum value for a bond in
Å.
Assumptions made
The default for is 2.
BMIN
Data
A real number, which is the minimum value for a bond in Å.
Assumptions made
The default for is 0.
Note
BMAX and BMIN may also appear on an I card.
BOND
Data
A list of atom-labels or scattering-factor-labels followed, if a B SLAK card is present, by four real numbers.
The use of scattering-factor names is not because BONDS has
any connection with scattering-factors, but because it enables the user to
specify all of: e.g. C1, C2, C3 etc by giving simply C.
The first atom-label defines a source-atom . A grid of
unit cells is searched for destination-atoms , symmetry
equivalents of the remaining
atoms in the list, whose
distance from the source-atom is between
and
.
If a B SLAK card is present, the last four items on the B BOND card
must be the real numbers
. The maximum and
minimum bonds are taken to be:
Assumptions made
If only one label is given as data, all atoms are used as destination atoms. If there are no labels, all atoms are used as both source and destination.
BOTH
Data
Are as for B BOND. A B BOTH card will cause both bonds and interbond angles to be printed. It is not useful in the B SLAK context; to produce L ANGL cards, B ANGL cards should be used.
BERR
Data
No further data.
The ESDs in the calculated bond lengths
are to be calculated and printed with the bond lengths themselves.
ANGL
Data
Three atom-labels followed, if B SLAK is present, by four or six real numbers.
If there is no B SLAK card this simply asks for the calculation of one angle subtended at the second atom, by bonds from it to the other two.
If there is a B SLAK card the labels may be atom-labels or scattering-factor-labels and they must
be followed by the four real
numbers
and, optionally,
and
. If
and
are
present:
Assumptions made
If and
are absent, values are sought for
and
on
B BMAX and B BMIN cards (or BMAX , BMIN items on an
I card). If they are not found
they default to:
Note
The and
are applied to the three labelled atoms as
though they came from B BOND cards, except that in this case L
ANGL cards (with angle =
and
) are written to the
.SLK file when the calculated bond angle
is in the range
.
AERR
Data
No further data.
The ESDs in the calculated bond angles
are to be calculated and printed with the bond angles.
EXAMPLES:
B BOND
B BOND Ca3
B BOTH O1 O4 O8 C6 C7 C9
B ANGL Oxy2 Oxy1 Oxy3
B SLAK
Z
Z This will look at all bonds starting from an atom
whose
Z label starts C
Z (e.g. C1 C14 C6A but not Ca3),
Z and finishing at atoms whose label starts O.
B BOND C O 1.6 0.2 1.61 0.4
Z
Z This considers only atoms O6, C4, O7 and those
related
Z to them by symmetry.
B ANGL O6 C4 O7 109 0.5 109 0.3
ROUTINES WHICH READ THE CARDS:
The main program BONDS reads and interprets B cards.