Copyright © 1996 by the Regents of the University of California.
Libtmpl Overview
The template library,
libtmpl.a,
provides classes and functions for accessing molecular data templates.
(A reminder: these are not C++ templates.)
The only functionality currently in library is support for residue templates.
See the manual pages for the routines listed below for more details.
(i.e., use the loader option -ltmpl)
Residue Templates
The residue templates are a specific instantiation of
genlib
Molecule toolkit classes
where the classes have been renamed to be
TmplBond,
TmplAtom,
TmplResidue,
TmplCoord,
TmplCoordSet,
and
TmplMolecule.
The above classes are mostly like the normal ones except that the
TmplResidue class contains two more functions,
chief() and link()
which, respectively, return a pointer to the
TmplAtom
which connects the residue to the previous or following residue
(this is meant for protein chains).
Also, the container class for the residues is indexed by the residue type
rather than the residue's MolResId.
All of the residue template classes and associated functions (see next section)
accessed by including <tmpl/residues.h>.
The residue templates were taken from the
AMBER program LEaP.
There are 3 different histidine templates:
HID -- which has a hydrogen connected to ND1, but not NE2;
HIE -- which has a hydrogen connected to NE2, but not ND1;
and HIP -- which has both of the previous hydrogens.
HIS is mapped to HID for compatibility reasons.
Residue Template Functions
-
const TmplResidue *restmplFindResidue(Symbol name, bool start, bool end)
- Find a residue template by name.
The start and end
arguments indicate if the template should be for a residue at the
beginning or end of a chain.
For example, there are different templates for the N-terminus
and the C-terminus of amino acids.
Greg Couch, UCSF Computer Graphics Laboratory