Author: Eric Blanc
Contact: Eric Blanc, Institut de Cristallographie, University of Lausanne, 1015 Lausanne, Switzerland
LSRES creates or updates the restraints logical records (lrbond:, lrangl:, lrdihe:, lrrigi:) on the archive bdf. It also computes the values of these restraints.
LSRES provides for the creation or modification of the logical records lrbond: (distance restraints), lrangl: (bond angle restraints), lrdihe: (dihedral angle restraints) and lrrigi: (rigid bond restraints). The atoms must be on the input bdf, and for each rigid bond restraint, at least one atomic displacement factor must be anisotropic, and neither may be overall. All restraints that are output on the archive bdf are computed and tested to make sure two atoms do not occupy the same position.
LSRES accepts restraints between symmetry-equivalent atoms as defined by symeq line. Introduction of atoms outside the unit cell is achieved by translations greater than 1.
In update mode, when an atom name is used it is taken to apply to all symmetry-equivalent atoms based on the named atom, whereas a symmetry-equivalent atom name applies only to the atom generated by the particular symmetry operation. This means that if the user gives atom names instead of symmetry-equivalent names, LSRES will select the first matching restraint (restr line) or all matching restraints (delres line). Besides, for the delres line only, the "wild field" all is for any atom in any symmetry-equivalent position. For example:
delres dist C1 : delete distance restraints containing atom C1 |
delres dist C1 all : delete distance restraints |
containing atom C1 as first field |
delres dist all C1 : delete distance restraints containing atom C1 as second field |
This can be useful to delete bond angle and dihedral angle restraints.
Read atoms and restraints from the input archive bdf.
Write restraints to the output archive bdf.
LSRES apr restr dist C31 C71 1.458 0.0001 restr bond C31 C71 0 0.0001 restr dist C32 C72 1.458 0.0001 restr bond C32 C72 0 0.0001 |
Introduction of 4 restraints, 2 bond distances, and 2 rigid links.
LSRES upd symeq C32 C325 -z -x -y symeq C72 C725 -z -x -y delres dist delres bond C71 restr bond C32 C325 0 0.0001 restr bond C72 C725 0 0.0001 |
Creates symmetry-equivalent atoms to C32 & C72, delete all distances restraints, delete all rigid bond restraints on atom C71 and all its symmetry-equivalent atoms, and insert restraints between C32 and a symmetry-equivalent atom, and C72 and a symmetry-equivalent atom.