|
IDN
|
Description
|
| 1 |
atom label
 of
subject atom in
cons |
| 2 |
parameter number of
subject atom; 1 to 9
for x to U23 |
| 3 |
multiplication factor of
subject parameter |
| 4 |
constant, Q, in constraint equation |
| 5 |
constraint classification key
 |
| 6 |
site multiplicity of
subject atom |
| 11 |
atom label
 of the
reference atom
1 |
| 12 |
parameter number of
reference atom 1; 1
to 9 for x to U23, |
| |
0 for invariant |
| 13 |
multiplication factor for
reference parameter
of atom 1 |
| 21 |
atom label of
reference atom
2 |
| 22 |
parameter number of
reference atom
2 |
| 23 |
multiplication factor for
reference parameter
of atom 2 |
| . . |
. . . . . . . . . . . . . . . |
| n1-n3 |
atom label, parameter, and multiplicity
factor for atom n |
| |
|
| |
1
The general form of the constraint
equation is:
p(s)*f(s) = q + p(r1)*f(r1) +
p(r2)*f(r2) + ... + p(rn)*f(rn)
The ID numbers 1, 11, 21, etc. may
appear in more than one word ifmore than one real
word is required to store 24 chars.
|
| |
2
Constraint classification KEY = 1
CONSTRAINED
Constraint classification KEY = 3
INVARIANT
Constraint classification KEY = 4 Polar
Axis Direction
For a constraint of KEY = 4, the axis
is stored in ID 2 as 1=a, 2=b,or 3=c. The rest of
the packet is null.
|
| |
|
