File: trace.txt
Last modified: 5-mar-2007

TRACE

Menu block "TRACE" contains items, which perform automated model building and chain tracing. User has to choose the range of a function application: working segment, key active or clicked history atoms.

Menu block "TRACE" is loaded with MAIN_CMDS:load_trace.com.

See also MAIN_DOC:build/new_struc.html.

GOTO_SKEL

Redraws a previously generated skeleton in order to enable its manual editing.

GOTO_HYB

Redraws a previously generated skeleton and the hybrid model in order to enable the hybrid model manual rebuilding, minimization, refinement of phasing.

GOTO_ALA

Redraws the current polya ALA model.

RoH_JOBS

Robert Huber jobs.

This is a single click function, which combines all steps of automated model building. It is not really implemented yet.

Configure it with the MAIN_CONF:create_roh_jobs.pl.

TRC_ORIG

Locates adjacent origin(s) of molecule(s).

GEN_SKEL

Generates skeleton around the current selection with box expanded 15 grid points from the current active map.

RE_SKEL

Re-generates skeleton in the same box as defined baove only at different contouring level.

TRC_SKEL

Assignes secoondary structure elements and connections to skeleton. Secondary structures are yellow, main chain straces green.

TRC_HYBR

Repeats the "TRC_SKEL" step and builds hybrid model (sp3 fragments) along the main chain trace.

MAIN_CMDS:trace_3angl.cmds macro does it.

TRC_ALA

Build poly alanine model along the hybrid model.

MAIN_CMDS:trace_chain.cmds macro does it.

TRC_SYMM

Moves fragments around applying crystal symmetry operators to position them into a asymmetric unit.

MAIN_CMDS:trace_symm_overlaps.cmds macro does it.

TRC_MERG

Merge overlapping fragments into the best unique trace.

This is still work in progress.

TRC_SIDE

Trace side chains - find the best residue fitting the density and geometry constraints.

Currently only amino acid residues are supported.

MAIN_CMDS:trace_side.cmds macro does it.