Box / Restraints Information Dialog
All related information about Restraints are contained in different dialogs.
Range Limits Relations
Number of Range limiting relations [NRELL]
Number of parameters to be constrained within the given limits. This variable must be given in the case of using Montecarlo or Simulated Annealing techniques, but may also be given in order to limit the range of a parameter in normal least squares work.
Variable [NAMEPAR]
Name given by the Fullprof in order to detect the parameter
Low Limit [LOWLIMIT]
Smallest admissible value of the parameter number NUMPAR.
High Limit [HIGHLIMIT]
Highest admissible value of the parameter number NUMPAR.
Step [STEP]
Only used if Simulated Annealing was
selected. Value of the maximum allowed variation of the parameter number NUMPAR
in order to generate a new configuration. A configuration means a set of NRELL
values of the selected parameters within the box defined by the limits. The
change in a single parameter generates a new configuration. If is the current value of the parameter, the new
configuration is generated by modifying the value of the parameter as
,
where RND is a random number between 0 and 1.
BP [IBOUND]
Select the type of boundary
conditions for the parameter number NUMPAR. If the checkbox is not active the
boundaries are treated as hard, e.g. if exceed the higher limit, then the value is set
to the limit:
.
If the checkbox is active then the
boundaries are treated as periodic, e.g. if exceed the higher limit, then the value is
calculated as:
.
Linear Restraints Relations
Number of Linear Restraints [NLINC]
Atoms distance restraints
Number of Distances Restraints [NDIC]
Number of distance constraints.
Atom #1 and Atom #2 columns are the name of the atoms to be restrained. They nust coincide with the labels on atoms in the asymetric unit.
Rotation Part #2 select the rotation part of the symmetry operator to be applied to the coordinates inf the Atom #2.
The checkbox denoted by C when is active means that a combination with centre of symmetry is needed.
Traslation Part #2 is the traslation part of the above symmetry operator.
Distance and Sigma are the value of the required distance and standard deviation in angstroms.
Atoms angle restraints
Number of Angles Restraints [NANGL]
Number of angle constraints.
Atom #1, Atom #2 and Atom #3 columns are the name of the atoms to be restrained. They nust coincide with the labels on atoms in the asymetric unit. The central atom for angle restraints is the Atom #2.
Rotation Part #2 and Rotation Part #3 select the rotation part of the symmetry operator to be applied to the coordinates inf the Atom #2 and Atom #3 respectively.
The checkbox denoted by C when is active means that a combination with centre of symmetry is needed.
Traslation Part #2 and Traslation Part #3 are the traslation part of the above symmetry operators.
Angle and Sigma are the values of the required angle and standard deviation in degrees.
Magnetic moments restraints
Number of Magnetic Moments Restraints [NMAGR]
(It does not work with incommensurate magnetic structures)
Number of magnetic moment constraints
Atom column is the the first two letters of the name of the atom in the asymetric unit which be constrained.
Moment and Sigma are the value and standard deviation required for magnetic moment.